Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n001.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;n001.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/sr232/cyana/calc11mod1_hb1 cycle2.pdb nnoe4abs.peaks aa cycle2.upl nnoeabs-cycle7.peaks aromod.peaks cycle3.noa nnoeabs-cycle7-ref.peaks aronoe.peaks cycle3.ovw nnoeabs.peaks aro.peaks cycle3.pdb nnoe.peaks autorun.cya* cycle3.upl noeall.prot cleanlogaro cycle4.noa noec-final.prot cleanlogsim cycle4.ovw noec.prot cnoe1.peaks cycle4.pdb noefold.prot cnoe2.peaks cycle4.upl noe.prot cnoe4abs.peaks cycle5.noa noe.seq cnoeabs-cycle7.peaks cycle5.ovw overint.peaks cnoeabs-cycle7-ref.peaks cycle5.pdb rama.ps cnoeabs.peaks cycle5.upl runcleanAli* cnoe.peaks cycle.aco runcleanAro* cyanalog final.aco runcleansim* cyana-mpi-software.e2221396 final.ovw simc.peaks cyana-mpi-software.e2221399 final.pdb simnoemod.peaks cyana-mpi-software.e2221406 finalstereo.cya simnoe.peaks cyana-mpi-software.e2221408 final.upl submit_cyana* cyana-mpi-software.o2221396 getfil* talos2.aco cyana-mpi-software.o2221399 hb.awk talos3.aco cyana-mpi-software.o2221406 hb.cya talos3.tab cyana-mpi-software.o2221408 init.cya* talos.aco cycle0.upl modaro talos.tab cycle1.noa modaro1 test.bmrb cycle1.ovw modpk* unc.peaks cycle1.pdb modsim unn.peaks cycle1.upl modsim1 upl_c2d.cya* cycle2.noa nnoe1.peaks upl_d2c.cya* cycle2.ovw nnoe2.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 0.030 2 1231 0.000 0.000 0.002 0.000 0 0.020 3 1231 0.000 0.000 0.000 0.000 0 0.500 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 0.030 2 4973 0.000 0.000 0.080 0.003 13 0.020 3 4973 0.000 0.003 43.696 1.886 12 0.500 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 =================== NOE assignment cycle 6 =================== 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. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% 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. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4906 upper limits added, 99/240 at lower/upper bound, average 4.34 A. 1813 duplicate distance restraints deleted. 745 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2348 upper limits, 2872 assignments. Distance bounds: All : 2348 100.0% Intraresidue, |i-j|=0 : 508 21.6% Sequential, |i-j|=1 : 576 24.5% Short-range, |i-j|<=1 : 1084 46.2% Medium-range, 1<|i-j|<5: 397 16.9% Long-range, |i-j|>=5 : 867 36.9% Limit -2.99 A : 145 6.2% Limit 3.00-3.99 A : 705 30.0% Limit 4.00-4.99 A : 807 34.4% Limit 5.00-5.99 A : 504 21.5% Limit 6.00- A : 187 8.0% 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. Distance restraint file "cycle6.upl" read, 2348 upper limits, 2872 assignments. Angle restraint file "talos3.aco" read, 98 restraints for 98 angles. Angle restraint file "cycle.aco" read, 1932 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 15.8484. Structure annealed in 17 s, f = 11.0617. Structure annealed in 17 s, f = 22.7946. Structure annealed in 17 s, f = 47.3462. Structure annealed in 17 s, f = 12.4141. Structure annealed in 17 s, f = 29.9084. Structure annealed in 17 s, f = 30.5476. Structure annealed in 17 s, f = 15.9641. Structure annealed in 17 s, f = 14.3592. Structure annealed in 18 s, f = 7.82056. Structure annealed in 18 s, f = 33.6207. Structure annealed in 17 s, f = 6.20118. Structure annealed in 19 s, f = 719.831. Structure annealed in 20 s, f = 655.428. Structure annealed in 17 s, f = 20.1831. Structure annealed in 17 s, f = 24.9365. Structure annealed in 17 s, f = 21.2000. Structure annealed in 17 s, f = 30.6166. Structure annealed in 17 s, f = 20.4411. Structure annealed in 17 s, f = 60.5571. Structure annealed in 17 s, f = 15.1795. Structure annealed in 17 s, f = 22.5586. Structure annealed in 17 s, f = 19.9588. Structure annealed in 20 s, f = 704.762. Structure annealed in 17 s, f = 8.45745. Structure annealed in 17 s, f = 7.15399. Structure annealed in 17 s, f = 34.1433. Structure annealed in 17 s, f = 7.61021. Structure annealed in 17 s, f = 21.4191. Structure annealed in 17 s, f = 19.9189. Structure annealed in 17 s, f = 19.1583. Structure annealed in 17 s, f = 12.3540. Structure annealed in 17 s, f = 8.39280. Structure annealed in 17 s, f = 18.8542. Structure annealed in 17 s, f = 12.3432. Structure annealed in 17 s, f = 16.7216. Structure annealed in 17 s, f = 4.99508. Structure annealed in 17 s, f = 4.17524. Structure annealed in 17 s, f = 23.2635. Structure annealed in 17 s, f = 18.2535. Structure annealed in 17 s, f = 3.26037. Structure annealed in 17 s, f = 16.3030. Structure annealed in 17 s, f = 25.5572. Structure annealed in 17 s, f = 13.1257. Structure annealed in 17 s, f = 42.0413. Structure annealed in 17 s, f = 16.1395. Structure annealed in 17 s, f = 6.55793. Structure annealed in 17 s, f = 13.5821. Structure annealed in 17 s, f = 19.1752. Structure annealed in 17 s, f = 4.99440. Structure annealed in 17 s, f = 19.0235. Structure annealed in 17 s, f = 32.1627. Structure annealed in 17 s, f = 16.4197. Structure annealed in 17 s, f = 22.2966. Structure annealed in 17 s, f = 33.5868. Structure annealed in 17 s, f = 17.2091. Structure annealed in 17 s, f = 18.7630. Structure annealed in 19 s, f = 684.250. Structure annealed in 17 s, f = 18.1492. Structure annealed in 17 s, f = 14.3756. Structure annealed in 17 s, f = 14.1652. Structure annealed in 17 s, f = 32.1141. Structure annealed in 17 s, f = 6.93694. Structure annealed in 17 s, f = 10.8997. Structure annealed in 17 s, f = 10.5901. Structure annealed in 17 s, f = 22.9155. Structure annealed in 17 s, f = 15.6284. Structure annealed in 17 s, f = 8.68465. Structure annealed in 17 s, f = 8.71372. Structure annealed in 17 s, f = 25.4281. Structure annealed in 17 s, f = 9.11605. Structure annealed in 17 s, f = 21.3787. Structure annealed in 17 s, f = 17.9855. Structure annealed in 17 s, f = 21.6769. Structure annealed in 17 s, f = 6.15361. Structure annealed in 17 s, f = 6.80247. Structure annealed in 17 s, f = 19.4783. Structure annealed in 17 s, f = 19.6518. Structure annealed in 17 s, f = 12.5408. Structure annealed in 17 s, f = 28.9295. Structure annealed in 17 s, f = 12.5632. Structure annealed in 17 s, f = 21.1155. Structure annealed in 17 s, f = 7.19768. Structure annealed in 17 s, f = 21.9347. Structure annealed in 17 s, f = 20.1910. Structure annealed in 17 s, f = 12.6725. Structure annealed in 19 s, f = 794.114. Structure annealed in 17 s, f = 14.8431. Structure annealed in 17 s, f = 22.2729. Structure annealed in 17 s, f = 10.5865. Structure annealed in 17 s, f = 14.1821. Structure annealed in 17 s, f = 21.4844. Structure annealed in 19 s, f = 674.946. Structure annealed in 17 s, f = 19.0778. Structure annealed in 17 s, f = 4.84549. Structure annealed in 17 s, f = 19.1771. Structure annealed in 17 s, f = 19.8531. Structure annealed in 17 s, f = 4.93381. Structure annealed in 17 s, f = 13.2041. Structure annealed in 17 s, f = 25.9402. 100 structures finished in 42 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 3.26 49 0.0173 0.90 0 0.0000 0.00 3 6.6 0.27 0 0.5454 3.41 2 4.18 75 0.0198 0.90 0 0.0000 0.00 3 7.7 0.26 0 0.4373 3.75 3 4.85 52 0.0230 1.11 0 0.0000 0.00 2 6.3 0.27 1 1.0282 9.66 4 4.93 106 0.0210 0.91 0 0.0000 0.00 7 10.3 0.29 0 0.5330 3.13 5 4.99 92 0.0223 0.91 0 0.0000 0.00 5 9.6 0.25 0 0.6456 3.13 6 5.00 93 0.0224 0.72 0 0.0000 0.00 2 9.0 0.30 0 0.7296 3.66 7 6.15 98 0.0241 0.90 0 0.0000 0.00 6 10.7 0.29 0 0.6265 4.77 8 6.20 98 0.0267 0.97 0 0.0000 0.00 2 8.9 0.24 0 0.8021 4.12 9 6.56 103 0.0262 0.85 0 0.0000 0.00 5 9.7 0.30 0 0.9291 4.91 10 6.80 81 0.0259 0.91 0 0.0000 0.00 10 9.3 0.38 1 0.9447 7.34 11 6.94 102 0.0267 1.33 0 0.0000 0.00 6 9.5 0.37 2 1.1144 6.32 12 7.15 114 0.0275 0.91 0 0.0000 0.00 8 9.9 0.39 0 0.6459 4.29 13 7.20 110 0.0264 1.04 0 0.0000 0.00 6 13.2 0.24 0 0.8378 3.65 14 7.61 95 0.0284 0.90 0 0.0000 0.00 8 9.8 0.40 1 0.7812 6.72 15 7.82 106 0.0277 1.06 0 0.0000 0.00 9 11.0 0.37 0 1.0040 4.23 16 8.39 114 0.0303 1.03 0 0.0019 0.00 6 10.2 0.30 1 1.1120 7.59 17 8.46 104 0.0307 1.16 0 0.0017 0.00 5 9.9 0.31 1 1.2379 11.56 18 8.68 96 0.0308 0.89 0 0.0000 0.00 9 10.4 0.40 0 0.7717 4.36 19 8.71 94 0.0308 1.23 0 0.0000 0.00 10 11.0 0.27 0 0.6377 3.54 20 9.12 102 0.0310 1.48 0 0.0000 0.00 7 12.4 0.36 0 0.9206 4.85 Ave 6.65 94 0.0260 1.01 0 0.0002 0.00 6 9.8 0.31 0 0.8142 5.25 +/- 1.64 17 0.0039 0.18 0 0.0005 0.00 3 1.6 0.05 1 0.2132 2.23 Min 3.26 49 0.0173 0.72 0 0.0000 0.00 2 6.3 0.24 0 0.4373 3.13 Max 9.12 114 0.0310 1.48 0 0.0019 0.00 10 13.2 0.40 2 1.2379 11.56 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 55 s =================== NOE assignment cycle 7 =================== 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. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% 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. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2348 upper limits, 2872 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1425 of 7861 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1293 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6436 of 7861 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5838 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4889 upper limits added, 97/240 at lower/upper bound, average 4.35 A. 1792 duplicate distance restraints deleted. 664 ambiguous distance restraints replaced by 1092 unambiguous ones. 1150 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2375 upper limits, 2375 assignments. Distance bounds: All : 2375 100.0% Intraresidue, |i-j|=0 : 496 20.9% Sequential, |i-j|=1 : 576 24.3% Short-range, |i-j|<=1 : 1072 45.1% Medium-range, 1<|i-j|<5: 417 17.6% Long-range, |i-j|>=5 : 886 37.3% Limit -2.99 A : 131 5.5% Limit 3.00-3.99 A : 655 27.6% Limit 4.00-4.99 A : 747 31.5% Limit 5.00-5.99 A : 570 24.0% Limit 6.00- A : 271 11.4% 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. Distance restraint file "cycle7.upl" read, 2375 upper limits, 2375 assignments. Angle restraint file "talos3.aco" read, 98 restraints for 98 angles. Angle restraint file "cycle.aco" read, 1932 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 25.6890. Structure annealed in 16 s, f = 13.1300. Structure annealed in 16 s, f = 12.0219. Structure annealed in 16 s, f = 2.29494. Structure annealed in 16 s, f = 10.6844. Structure annealed in 16 s, f = 7.32411. Structure annealed in 19 s, f = 702.479. Structure annealed in 16 s, f = 8.32269. Structure annealed in 16 s, f = 7.94138. Structure annealed in 16 s, f = 9.52434. Structure annealed in 16 s, f = 20.1387. Structure annealed in 16 s, f = 19.9962. Structure annealed in 16 s, f = 19.9179. Structure annealed in 16 s, f = 7.60062. Structure annealed in 16 s, f = 6.64807. Structure annealed in 16 s, f = 12.8779. Structure annealed in 16 s, f = 11.3510. Structure annealed in 16 s, f = 3.88462. Structure annealed in 16 s, f = 17.1073. Structure annealed in 16 s, f = 5.88895. Structure annealed in 16 s, f = 25.3921. Structure annealed in 16 s, f = 25.8865. Structure annealed in 16 s, f = 6.02482. Structure annealed in 16 s, f = 10.7501. Structure annealed in 16 s, f = 6.18851. Structure annealed in 16 s, f = 8.03960. Structure annealed in 16 s, f = 16.3187. Structure annealed in 16 s, f = 4.62498. Structure annealed in 16 s, f = 12.5974. Structure annealed in 16 s, f = 14.6287. Structure annealed in 16 s, f = 6.55435. Structure annealed in 16 s, f = 7.87874. Structure annealed in 16 s, f = 8.88369. Structure annealed in 16 s, f = 10.9214. Structure annealed in 16 s, f = 13.7157. Structure annealed in 16 s, f = 2.36759. Structure annealed in 19 s, f = 744.342. Structure annealed in 16 s, f = 7.01441. Structure annealed in 16 s, f = 11.6954. Structure annealed in 16 s, f = 16.5985. Structure annealed in 16 s, f = 6.63959. Structure annealed in 19 s, f = 893.552. Structure annealed in 16 s, f = 28.2200. Structure annealed in 16 s, f = 8.95582. Structure annealed in 16 s, f = 5.55030. Structure annealed in 16 s, f = 4.24639. Structure annealed in 16 s, f = 17.4192. Structure annealed in 16 s, f = 5.06688. Structure annealed in 17 s, f = 8.76848. Structure annealed in 16 s, f = 16.9376. Structure annealed in 16 s, f = 2.97702. Structure annealed in 16 s, f = 10.9755. Structure annealed in 16 s, f = 11.6618. Structure annealed in 16 s, f = 2.70205. Structure annealed in 16 s, f = 5.78451. Structure annealed in 16 s, f = 42.0226. Structure annealed in 16 s, f = 6.13586. Structure annealed in 16 s, f = 27.3702. Structure annealed in 16 s, f = 7.46867. Structure annealed in 16 s, f = 13.0770. Structure annealed in 16 s, f = 2.09650. Structure annealed in 16 s, f = 12.8507. Structure annealed in 16 s, f = 5.80525. Structure annealed in 16 s, f = 30.8804. Structure annealed in 16 s, f = 18.0541. Structure annealed in 16 s, f = 10.0574. Structure annealed in 16 s, f = 10.2807. Structure annealed in 16 s, f = 21.6854. Structure annealed in 16 s, f = 2.08425. Structure annealed in 16 s, f = 6.27671. Structure annealed in 16 s, f = 4.81178. Structure annealed in 16 s, f = 12.4253. Structure annealed in 16 s, f = 11.3943. Structure annealed in 16 s, f = 4.56403. Structure annealed in 16 s, f = 28.7110. Structure annealed in 16 s, f = 11.6397. Structure annealed in 16 s, f = 2.38382. Structure annealed in 16 s, f = 7.46759. Structure annealed in 16 s, f = 2.53824. Structure annealed in 16 s, f = 5.77462. Structure annealed in 16 s, f = 16.0151. Structure annealed in 16 s, f = 24.3847. Structure annealed in 16 s, f = 4.22825. Structure annealed in 16 s, f = 2.97527. Structure annealed in 16 s, f = 7.91791. Structure annealed in 16 s, f = 16.3660. Structure annealed in 16 s, f = 9.56104. Structure annealed in 16 s, f = 10.5275. Structure annealed in 16 s, f = 4.43980. Structure annealed in 16 s, f = 10.3505. Structure annealed in 16 s, f = 10.8913. Structure annealed in 16 s, f = 32.0646. Structure annealed in 16 s, f = 9.95490. Structure annealed in 16 s, f = 7.12504. Structure annealed in 16 s, f = 24.6883. Structure annealed in 19 s, f = 840.567. Structure annealed in 16 s, f = 3.76123. Structure annealed in 16 s, f = 6.87834. Structure annealed in 16 s, f = 8.70645. Structure annealed in 16 s, f = 6.27330. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 2.08 48 0.0148 0.62 0 0.0000 0.00 1 5.4 0.22 0 0.5547 4.82 2 2.10 66 0.0124 0.44 0 0.0000 0.00 1 6.5 0.22 0 0.8744 4.96 3 2.29 43 0.0157 0.90 0 0.0000 0.00 2 5.1 0.23 0 0.5116 4.48 4 2.37 88 0.0124 0.40 0 0.0000 0.00 2 8.4 0.23 0 0.6195 2.99 5 2.38 43 0.0165 0.86 0 0.0000 0.00 1 5.2 0.22 0 0.4853 4.50 6 2.54 90 0.0118 0.33 0 0.0074 0.01 2 8.4 0.47 0 0.6687 3.68 7 2.70 90 0.0156 0.63 0 0.0000 0.00 1 8.2 0.24 0 0.6557 4.56 8 2.98 68 0.0137 0.47 0 0.0000 0.00 4 8.6 0.40 0 0.7718 4.96 9 2.98 94 0.0174 0.89 0 0.0000 0.00 2 7.9 0.23 0 0.4108 2.43 10 3.76 77 0.0210 1.01 0 0.0000 0.00 2 7.9 0.26 0 0.5568 3.94 11 3.88 65 0.0204 0.87 0 0.0016 0.00 5 7.9 0.28 0 0.4840 3.59 12 4.23 76 0.0229 1.02 0 0.0000 0.00 2 8.0 0.26 0 0.5666 3.94 13 4.25 75 0.0223 0.98 0 0.0000 0.00 2 8.7 0.24 0 0.4870 3.31 14 4.44 67 0.0220 1.04 0 0.0046 0.01 4 8.9 0.37 0 0.7004 4.34 15 4.56 95 0.0231 1.02 0 0.0000 0.00 4 8.9 0.29 0 0.7313 3.51 16 4.63 79 0.0226 0.93 0 0.0000 0.00 3 9.4 0.24 1 0.7900 5.15 17 4.81 90 0.0217 0.92 0 0.0000 0.00 6 9.5 0.38 1 0.8654 5.57 18 5.07 83 0.0242 1.09 0 0.0000 0.00 3 8.6 0.36 1 0.7796 5.68 19 5.55 99 0.0254 0.91 0 0.0000 0.00 5 9.3 0.36 1 0.7426 6.82 20 5.77 92 0.0271 0.91 0 0.0000 0.00 4 8.3 0.28 1 0.7258 5.20 Ave 3.67 76 0.0192 0.81 0 0.0007 0.00 3 8.0 0.29 0 0.6491 4.42 +/- 1.18 17 0.0046 0.23 0 0.0019 0.00 1 1.3 0.07 0 0.1332 1.01 Min 2.08 43 0.0118 0.33 0 0.0000 0.00 1 5.1 0.22 0 0.4108 2.43 Max 5.77 99 0.0271 1.09 0 0.0074 0.01 6 9.5 0.47 1 0.8744 6.82 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 54 s =================== Final structure calculation =================== 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. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2375 upper limits, 2375 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 1.6105 20 ******************** swapped 12 MET HB2 HB3 3.0741 20 -------------------- as input 12 MET HG2 HG3 3.0905 20 ******************** swapped 13 ILE HG12 HG13 2.6379 20 -------------------- as input 14 LEU HB2 HB3 1.3183 20 -------------------- as input 15 ILE HG12 HG13 0.7463 20 ******************** swapped 19 GLU HB2 HB3 0.9980 20 -------------------- as input 20 PHE HB2 HB3 0.2233 20 -------------------- as input 21 GLU HB2 HB3 3.2843 20 -------------------- as input 21 GLU HG2 HG3 2.7227 20 ******************** swapped 22 LEU HB2 HB3 0.5253 20 ******************** swapped 23 VAL QG1 QG2 29.9352 20 ******************** swapped 25 ASN HD21 HD22 1.5593 20 -------------------- as input 30 PHE HB2 HB3 0.5896 20 -------------------- as input 32 GLU HB2 HB3 1.4559 20 -------------------- as input 33 GLU HB2 HB3 4.2679 20 -------------------- as input 33 GLU HG2 HG3 1.3863 20 -------------------- as input 36 LYS HB2 HB3 1.8145 20 -------------------- as input 36 LYS HG2 HG3 4.9066 20 -------------------- as input 36 LYS HD2 HD3 1.6200 20 ******************** swapped 38 ARG HB2 HB3 1.6295 20 -------------------- as input 38 ARG HG2 HG3 0.4827 20 -------------------- as input 39 TYR HB2 HB3 2.2114 20 -------------------- as input 42 ILE HG12 HG13 1.5862 20 -------------------- as input 48 TYR HB2 HB3 1.8276 20 -------------------- as input 51 GLY HA2 HA3 0.5172 20 -------------------- as input 60 LEU HB2 HB3 0.3341 20 ******************** swapped 61 LYS HB2 HB3 0.8722 20 ******************** swapped 61 LYS HD2 HD3 0.2049 20 -------------------- as input 61 LYS HE2 HE3 0.5982 20 ******************** swapped 62 GLY HA2 HA3 1.6920 20 -------------------- as input 82 GLU HB2 HB3 1.4421 20 -------------------- as input 82 GLU HG2 HG3 2.2300 20 -------------------- as input 84 ILE HG12 HG13 2.6217 20 ******************** swapped 85 TYR HB2 HB3 1.5228 20 ******************** swapped 86 GLU HG2 HG3 0.6351 20 ******************** swapped 94 TYR HB2 HB3 0.9885 20 ******************** swapped 95 PHE HB2 HB3 0.8339 20 -------------------- as input 98 LYS HB2 HB3 1.2394 20 -------------------- as input 98 LYS HD2 HD3 0.7200 20 ******************** swapped 100 ILE HG12 HG13 0.2152 20 -------------------- as input 103 LEU HB2 HB3 0.2946 20 -------------------- as input 42 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 42 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2432 Distance restraint file "final.upl" written, 2429 upper limits, 2429 assignments. Distance bounds: All : 2432 100.0% Intraresidue, |i-j|=0 : 527 21.7% Sequential, |i-j|=1 : 578 23.8% Short-range, |i-j|<=1 : 1105 45.4% Medium-range, 1<|i-j|<5: 418 17.2% Long-range, |i-j|>=5 : 909 37.4% Limit -2.99 A : 148 6.1% Limit 3.00-3.99 A : 700 28.8% Limit 4.00-4.99 A : 804 33.1% Limit 5.00-5.99 A : 544 22.4% Limit 6.00- A : 236 9.7% 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. 42 stereospecific assignments defined. Distance restraint file "final.upl" read, 2429 upper limits, 2429 assignments. Angle restraint file "talos3.aco" read, 98 restraints for 98 angles. *** WARNING: Wrong name "CYS" for residue CYSS 88. *** WARNING: Wrong name "CYS" for residue CYSS 92. *** WARNING: Wrong name "CYS" for residue CYSS 88. *** WARNING: Wrong name "CYS" for residue CYSS 92. Angle restraint file "final.aco" read, 1116 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 8.86155. Structure annealed in 17 s, f = 9.39691. Structure annealed in 17 s, f = 17.6222. Structure annealed in 17 s, f = 1.32708. Structure annealed in 17 s, f = 1.02263. Structure annealed in 17 s, f = 1.31845. Structure annealed in 16 s, f = 1.68646. Structure annealed in 19 s, f = 772.287. Structure annealed in 17 s, f = 9.13201. Structure annealed in 16 s, f = 1.37870. Structure annealed in 16 s, f = 1.24923. Structure annealed in 16 s, f = 9.80805. Structure annealed in 16 s, f = 0.789330. Structure annealed in 16 s, f = 1.60097. Structure annealed in 16 s, f = 1.18629. Structure annealed in 17 s, f = 1.48041. Structure annealed in 16 s, f = 1.27397. Structure annealed in 17 s, f = 1.16506. Structure annealed in 16 s, f = 0.745405. Structure annealed in 17 s, f = 1.21136. Structure annealed in 16 s, f = 0.681688. Structure annealed in 17 s, f = 0.983764. Structure annealed in 16 s, f = 0.927238. Structure annealed in 16 s, f = 0.876177. Structure annealed in 17 s, f = 15.5580. Structure annealed in 17 s, f = 1.17975. Structure annealed in 16 s, f = 2.03563. Structure annealed in 17 s, f = 1.23831. Structure annealed in 17 s, f = 8.47198. Structure annealed in 17 s, f = 1.37731. Structure annealed in 17 s, f = 1.40452. Structure annealed in 17 s, f = 9.66349. Structure annealed in 17 s, f = 2.35546. Structure annealed in 16 s, f = 1.88318. Structure annealed in 17 s, f = 10.2379. Structure annealed in 16 s, f = 1.40143. Structure annealed in 17 s, f = 8.14308. Structure annealed in 17 s, f = 15.5439. Structure annealed in 16 s, f = 1.14942. Structure annealed in 17 s, f = 10.2513. Structure annealed in 17 s, f = 1.07292. Structure annealed in 17 s, f = 1.24772. Structure annealed in 16 s, f = 1.61522. Structure annealed in 17 s, f = 10.5024. Structure annealed in 17 s, f = 1.44557. Structure annealed in 17 s, f = 0.972533. Structure annealed in 17 s, f = 1.99338. Structure annealed in 16 s, f = 0.932321. Structure annealed in 16 s, f = 0.881034. Structure annealed in 16 s, f = 2.34736. Structure annealed in 17 s, f = 0.837760. Structure annealed in 17 s, f = 1.72725. Structure annealed in 17 s, f = 2.54920. Structure annealed in 16 s, f = 0.914845. Structure annealed in 17 s, f = 2.87116. Structure annealed in 16 s, f = 0.920940. Structure annealed in 16 s, f = 1.94429. Structure annealed in 16 s, f = 0.745743. Structure annealed in 16 s, f = 1.53629. Structure annealed in 17 s, f = 29.3207. Structure annealed in 16 s, f = 1.19646. Structure annealed in 17 s, f = 16.7514. Structure annealed in 17 s, f = 1.06275. Structure annealed in 17 s, f = 1.62669. Structure annealed in 17 s, f = 26.8640. Structure annealed in 16 s, f = 1.26247. Structure annealed in 17 s, f = 1.05206. Structure annealed in 20 s, f = 1021.10. Structure annealed in 16 s, f = 1.10401. Structure annealed in 17 s, f = 9.43334. Structure annealed in 17 s, f = 15.9724. Structure annealed in 17 s, f = 9.61400. Structure annealed in 17 s, f = 1.38842. Structure annealed in 16 s, f = 0.694603. Structure annealed in 16 s, f = 0.810794. Structure annealed in 16 s, f = 1.61427. Structure annealed in 17 s, f = 10.4158. Structure annealed in 17 s, f = 1.18166. Structure annealed in 16 s, f = 0.684197. Structure annealed in 16 s, f = 1.13282. Structure annealed in 16 s, f = 0.829532. Structure annealed in 17 s, f = 1.55875. Structure annealed in 16 s, f = 0.984637. Structure annealed in 17 s, f = 1.05720. Structure annealed in 17 s, f = 55.6841. Structure annealed in 16 s, f = 1.47341. Structure annealed in 17 s, f = 1.83077. Structure annealed in 16 s, f = 1.98018. Structure annealed in 17 s, f = 1.21290. Structure annealed in 17 s, f = 18.2523. Structure annealed in 16 s, f = 1.72581. Structure annealed in 16 s, f = 0.810417. Structure annealed in 17 s, f = 9.32747. Structure annealed in 16 s, f = 1.54181. Structure annealed in 16 s, f = 1.32422. Structure annealed in 16 s, f = 9.73335. Structure annealed in 17 s, f = 9.68464. Structure annealed in 19 s, f = 743.568. Structure annealed in 17 s, f = 1.66271. Structure annealed in 16 s, f = 1.75614. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.68 18 0.0055 0.20 0 0.0007 0.00 1 2.6 0.21 0 0.4895 4.57 2 0.68 18 0.0057 0.19 0 0.0000 0.00 1 2.4 0.21 0 0.4937 4.67 3 0.69 18 0.0057 0.20 0 0.0015 0.00 1 2.8 0.21 0 0.4955 4.63 4 0.75 18 0.0055 0.20 0 0.0000 0.00 1 3.1 0.21 0 0.4947 4.52 5 0.75 14 0.0057 0.23 0 0.0000 0.00 1 2.8 0.22 0 0.5083 4.45 6 0.79 24 0.0060 0.20 0 0.0000 0.00 1 3.1 0.21 0 0.4925 4.52 7 0.81 26 0.0060 0.21 0 0.0000 0.00 1 3.4 0.20 0 0.4991 4.68 8 0.81 24 0.0058 0.20 0 0.0139 0.02 1 3.4 0.21 0 0.4935 4.67 9 0.83 18 0.0068 0.36 0 0.0054 0.01 1 3.0 0.21 0 0.4851 4.43 10 0.84 31 0.0062 0.21 0 0.0135 0.02 1 3.6 0.24 0 0.3704 2.68 11 0.88 19 0.0070 0.36 0 0.0069 0.01 1 2.9 0.21 0 0.4878 4.55 12 0.88 31 0.0066 0.20 0 0.0000 0.00 1 3.4 0.24 0 0.3606 2.72 13 0.91 18 0.0072 0.41 0 0.0149 0.03 2 2.6 0.21 0 0.4801 4.54 14 0.92 32 0.0059 0.21 0 0.0311 0.05 1 4.1 0.22 0 0.5494 4.84 15 0.93 23 0.0057 0.20 0 0.0000 0.00 1 4.4 0.21 0 0.5276 4.64 16 0.93 20 0.0068 0.37 0 0.0014 0.00 1 3.3 0.24 0 0.3519 3.00 17 0.97 38 0.0062 0.19 0 0.0181 0.03 1 4.6 0.24 0 0.4266 2.90 18 0.98 30 0.0069 0.21 0 0.0254 0.04 1 3.8 0.21 0 0.4937 4.66 19 0.98 22 0.0056 0.20 0 0.0023 0.00 1 3.9 0.23 0 0.4626 4.19 20 1.02 36 0.0061 0.19 0 0.0231 0.03 1 4.8 0.24 0 0.4651 2.95 Ave 0.85 24 0.0061 0.24 0 0.0079 0.01 1 3.4 0.22 0 0.4714 4.14 +/- 0.10 7 0.0005 0.07 0 0.0098 0.02 0 0.7 0.01 0 0.0520 0.76 Min 0.68 14 0.0055 0.19 0 0.0000 0.00 1 2.4 0.20 0 0.3519 2.68 Max 1.02 38 0.0072 0.41 0 0.0311 0.05 2 4.8 0.24 0 0.5494 4.84 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 76 24 0 0 2 75 24 1 0 3 73 26 1 0 4 70 30 0 0 5 70 28 1 1 (LYS 102) 6 72 28 0 0 7 75 25 0 0 8 74 26 0 0 9 73 27 0 0 10 69 30 1 0 11 73 27 0 0 12 70 30 0 0 13 69 31 0 0 14 70 30 0 0 15 74 25 1 0 16 65 34 0 1 (GLU 10) 17 70 30 0 0 18 70 30 0 0 19 71 29 0 0 20 65 34 1 0 all 71.2% 28.4% 0.3% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 50 s Total computation time: 159 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University