Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n009.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;n009.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/sr232/cyana/calc11mod1 finalstereo.cya overint.peaks aa final.upl rama.ps aromod.peaks getfil* runcleanAli* aronoe.peaks init.cya* runcleanAro* aro.peaks modaro runcleansim* autorun.cya* modaro1 simc.peaks cleanlogaro modpk* simnoemod.peaks cleanlogsim modsim simnoe.peaks cnoe1.peaks modsim1 submit_cyana* cnoe2.peaks nnoe1.peaks talos2.aco cnoe4abs.peaks nnoe2.peaks talos3.aco cnoeabs.peaks nnoe4abs.peaks talos3.tab cnoe.peaks nnoeabs.peaks talos.aco cyana-mpi-software.e2221396 nnoe.peaks talos.tab cyana-mpi-software.e2221399 noeall.prot test.bmrb cyana-mpi-software.o2221396 noec-final.prot unc.peaks cyana-mpi-software.o2221399 noec.prot unn.peaks final.aco noefold.prot upl_c2d.cya* final.ovw noe.prot upl_d2c.cya* final.pdb noe.seq ___________________________________________________________________ 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 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). Structure minimized in 2 s, f = 3.07778. Structure minimized in 1 s, f = 2.12024. Structure minimized in 1 s, f = 3.09573. Structure minimized in 1 s, f = 1.75647. Structure minimized in 1 s, f = 1.23249. Structure minimized in 1 s, f = 1.37944. Structure minimized in 1 s, f = 2.40111. Structure minimized in 1 s, f = 2.27342. Structure minimized in 1 s, f = 2.34634. Structure minimized in 1 s, f = 1.81402. Structure minimized in 1 s, f = 1.58668. Structure minimized in 1 s, f = 2.77721. Structure minimized in 1 s, f = 0.936821. Structure minimized in 2 s, f = 1.52905. Structure minimized in 1 s, f = 1.34097. Structure minimized in 1 s, f = 2.37883. Structure minimized in 1 s, f = 1.20275. Structure minimized in 1 s, f = 1.21101. Structure minimized in 1 s, f = 1.93727. Structure minimized in 1 s, f = 2.02527. Structure minimized in 1 s, f = 2.43847. Structure minimized in 1 s, f = 1.56438. Structure minimized in 1 s, f = 3.08321. Structure minimized in 1 s, f = 2.13933. Structure minimized in 1 s, f = 1.58550. Structure minimized in 1 s, f = 1.66970. Structure minimized in 1 s, f = 1.92612. Structure minimized in 1 s, f = 2.16681. Structure minimized in 2 s, f = 1.81628. Structure minimized in 1 s, f = 1.72594. Structure minimized in 1 s, f = 1.23079. Structure minimized in 1 s, f = 1.77079. Structure minimized in 2 s, f = 3.15106. Structure minimized in 1 s, f = 1.47483. Structure minimized in 1 s, f = 3.36156. Structure minimized in 1 s, f = 1.38413. Structure minimized in 1 s, f = 2.51467. Structure minimized in 1 s, f = 0.923318. Structure minimized in 1 s, f = 1.86189. Structure minimized in 1 s, f = 1.69996. Structure minimized in 1 s, f = 1.79097. Structure minimized in 1 s, f = 2.01848. Structure minimized in 1 s, f = 1.98516. Structure minimized in 1 s, f = 2.51843. Structure minimized in 1 s, f = 3.45753. Structure minimized in 2 s, f = 1.36991. Structure minimized in 1 s, f = 2.08123. Structure minimized in 1 s, f = 1.99586. Structure minimized in 1 s, f = 1.71331. Structure minimized in 2 s, f = 7.93653. Structure minimized in 1 s, f = 1.30657. Structure minimized in 1 s, f = 2.46482. Structure minimized in 1 s, f = 1.78359. Structure minimized in 1 s, f = 3.11329. Structure minimized in 2 s, f = 2.37310. Structure minimized in 1 s, f = 1.54493. Structure minimized in 1 s, f = 1.60669. Structure minimized in 1 s, f = 1.73993. Structure minimized in 1 s, f = 2.28540. Structure minimized in 1 s, f = 2.02684. Structure minimized in 1 s, f = 2.03599. Structure minimized in 2 s, f = 3.89165. Structure minimized in 1 s, f = 4.18920. Structure minimized in 1 s, f = 1.60078. Structure minimized in 1 s, f = 1.84985. Structure minimized in 1 s, f = 3.30568. Structure minimized in 1 s, f = 2.67548. Structure minimized in 1 s, f = 1.40178. Structure minimized in 1 s, f = 0.941276. Structure minimized in 1 s, f = 2.02902. Structure minimized in 1 s, f = 1.91247. Structure minimized in 1 s, f = 0.792663. Structure minimized in 1 s, f = 3.58140. Structure minimized in 1 s, f = 0.809389. Structure minimized in 1 s, f = 1.10818. Structure minimized in 1 s, f = 2.53250. Structure minimized in 1 s, f = 0.861613. Structure minimized in 1 s, f = 1.97938. Structure minimized in 2 s, f = 2.32061. Structure minimized in 1 s, f = 1.94726. Structure minimized in 1 s, f = 4.28751. Structure minimized in 1 s, f = 2.12302. Structure minimized in 1 s, f = 0.983658. Structure minimized in 1 s, f = 1.38120. Structure minimized in 1 s, f = 1.84777. Structure minimized in 1 s, f = 1.53127. Structure minimized in 1 s, f = 1.85693. Structure minimized in 1 s, f = 2.16452. Structure minimized in 1 s, f = 1.44395. Structure minimized in 1 s, f = 1.25500. Structure minimized in 1 s, f = 1.34320. Structure minimized in 1 s, f = 1.82186. Structure minimized in 1 s, f = 1.36582. Structure minimized in 1 s, f = 2.49929. Structure minimized in 1 s, f = 2.84044. Structure minimized in 1 s, f = 1.56298. Structure minimized in 1 s, f = 2.02380. Structure minimized in 1 s, f = 1.17341. Structure minimized in 1 s, f = 2.05128. Structure minimized in 1 s, f = 1.38771. 100 structures finished in 7 s (0 s/structure). 20 structures selected. 17719 distance restraints added. 5919 of 17719 distance restraints, 5919 of 17719 assignments selected. 6648 of 17719 distance restraints, 6648 of 17719 assignments selected. Distance restraint file "cycle0.upl" written, 6648 upper limits, 6648 assignments. =================== NOE assignment cycle 1 =================== 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 "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5342 upper limits added, 112/241 at lower/upper bound, average 4.22 A. 855 duplicate distance restraints deleted. 1731 of 4487 distance restraints, 5156 of 11459 assignments selected. 1731 restraints: 3 unchanged, 1728 combined, 0 deleted. 4487 of 4487 distance restraints, 16601 of 16601 assignments selected. 977 distance restraints deleted. Distance restraint file "cycle1.upl" written, 3510 upper limits, 14706 assignments. Distance bounds: All : 3510 100.0% Intraresidue, |i-j|=0 : 518 14.8% Sequential, |i-j|=1 : 606 17.3% Short-range, |i-j|<=1 : 1124 32.0% Medium-range, 1<|i-j|<5: 393 11.2% Long-range, |i-j|>=5 : 1993 56.8% Limit -2.99 A : 354 10.1% Limit 3.00-3.99 A : 1816 51.7% Limit 4.00-4.99 A : 1020 29.1% Limit 5.00-5.99 A : 222 6.3% Limit 6.00- A : 98 2.8% Ramachandran angle restraints for 102 residues added. Rotamer angle restraints for 168 residues added. Angle restraint file "cycle.aco" written, 1932 restraints for 372 angles. 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 "cycle1.upl" read, 3510 upper limits, 14706 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 43 s, f = 723.785. Structure annealed in 41 s, f = 595.005. Structure annealed in 41 s, f = 265.733. Structure annealed in 38 s, f = 655.324. Structure annealed in 40 s, f = 290.258. Structure annealed in 43 s, f = 671.695. Structure annealed in 41 s, f = 291.358. Structure annealed in 41 s, f = 415.099. Structure annealed in 43 s, f = 626.752. Structure annealed in 43 s, f = 734.404. Structure annealed in 43 s, f = 666.871. Structure annealed in 42 s, f = 286.861. Structure annealed in 41 s, f = 291.595. Structure annealed in 41 s, f = 288.004. Structure annealed in 42 s, f = 341.058. Structure annealed in 42 s, f = 399.440. Structure annealed in 42 s, f = 300.116. Structure annealed in 42 s, f = 413.914. Structure annealed in 41 s, f = 309.735. Structure annealed in 42 s, f = 290.162. Structure annealed in 41 s, f = 293.476. Structure annealed in 43 s, f = 683.073. Structure annealed in 43 s, f = 695.520. Structure annealed in 42 s, f = 304.422. Structure annealed in 41 s, f = 295.161. Structure annealed in 41 s, f = 387.089. Structure annealed in 41 s, f = 288.038. Structure annealed in 41 s, f = 327.181. Structure annealed in 41 s, f = 293.268. Structure annealed in 41 s, f = 281.939. Structure annealed in 41 s, f = 300.648. Structure annealed in 41 s, f = 274.929. Structure annealed in 41 s, f = 272.951. Structure annealed in 43 s, f = 531.701. Structure annealed in 41 s, f = 290.817. Structure annealed in 43 s, f = 608.771. Structure annealed in 42 s, f = 293.019. Structure annealed in 42 s, f = 589.793. Structure annealed in 41 s, f = 306.345. Structure annealed in 41 s, f = 307.588. Structure annealed in 42 s, f = 408.486. Structure annealed in 44 s, f = 708.741. Structure annealed in 41 s, f = 309.362. Structure annealed in 42 s, f = 348.481. Structure annealed in 42 s, f = 322.373. Structure annealed in 43 s, f = 799.480. Structure annealed in 41 s, f = 307.521. Structure annealed in 42 s, f = 436.715. Structure annealed in 41 s, f = 275.714. Structure annealed in 42 s, f = 333.725. Structure annealed in 42 s, f = 306.843. Structure annealed in 41 s, f = 302.952. Structure annealed in 41 s, f = 306.085. Structure annealed in 41 s, f = 287.000. Structure annealed in 43 s, f = 630.381. Structure annealed in 41 s, f = 632.698. Structure annealed in 40 s, f = 296.401. Structure annealed in 43 s, f = 650.561. Structure annealed in 42 s, f = 495.787. Structure annealed in 40 s, f = 292.135. Structure annealed in 40 s, f = 303.280. Structure annealed in 42 s, f = 363.229. Structure annealed in 39 s, f = 299.093. Structure annealed in 41 s, f = 615.152. Structure annealed in 41 s, f = 330.219. Structure annealed in 41 s, f = 404.864. Structure annealed in 40 s, f = 293.678. Structure annealed in 40 s, f = 298.899. Structure annealed in 40 s, f = 297.773. Structure annealed in 36 s, f = 271.737. Structure annealed in 42 s, f = 535.733. Structure annealed in 43 s, f = 610.490. Structure annealed in 37 s, f = 299.115. Structure annealed in 42 s, f = 628.482. Structure annealed in 41 s, f = 264.133. Structure annealed in 40 s, f = 320.063. Structure annealed in 38 s, f = 563.813. Structure annealed in 39 s, f = 287.432. Structure annealed in 39 s, f = 282.241. Structure annealed in 40 s, f = 260.610. Structure annealed in 37 s, f = 503.070. Structure annealed in 40 s, f = 298.922. Structure annealed in 41 s, f = 301.095. Structure annealed in 40 s, f = 352.304. Structure annealed in 40 s, f = 305.244. Structure annealed in 42 s, f = 592.895. Structure annealed in 37 s, f = 400.882. Structure annealed in 37 s, f = 309.902. Structure annealed in 42 s, f = 639.091. Structure annealed in 40 s, f = 269.950. Structure annealed in 40 s, f = 439.039. Structure annealed in 37 s, f = 303.219. Structure annealed in 38 s, f = 644.775. Structure annealed in 40 s, f = 307.643. Structure annealed in 42 s, f = 625.730. Structure annealed in 37 s, f = 351.699. Structure annealed in 37 s, f = 371.242. Structure annealed in 37 s, f = 306.961. Structure annealed in 40 s, f = 288.723. Structure annealed in 40 s, f = 283.003. 100 structures finished in 89 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 1 260.61 856 0.0767 2.33 0 0.0000 0.00 141 93.3 0.72 14 5.1813 28.08 2 264.13 834 0.0780 2.27 0 0.0000 0.00 141 87.0 0.57 13 5.7700 25.63 3 265.73 866 0.0767 2.08 0 0.0000 0.00 155 98.5 0.56 27 6.3581 24.53 4 269.95 847 0.0772 2.08 0 0.0000 0.00 173 103.2 0.56 17 6.4406 33.33 5 271.74 857 0.0776 2.21 0 0.0000 0.00 159 99.2 0.58 13 7.0884 46.93 6 272.88 812 0.0777 2.27 0 0.0000 0.00 158 97.1 0.77 25 7.1078 29.94 7 274.93 838 0.0774 2.52 0 0.0000 0.00 168 106.6 0.72 24 6.6751 27.06 8 275.71 843 0.0761 2.40 0 0.0000 0.00 202 115.1 0.70 27 7.6257 30.68 9 281.94 835 0.0794 2.14 0 0.0000 0.00 178 105.5 0.64 19 5.2522 22.28 10 282.24 845 0.0789 2.19 0 0.0000 0.00 184 109.3 0.82 18 6.5861 31.50 11 283.00 859 0.0787 2.30 0 0.0000 0.00 169 113.6 0.64 20 5.4901 22.69 12 286.86 862 0.0793 2.19 0 0.0000 0.00 187 112.3 0.63 19 6.3479 26.38 13 287.00 869 0.0777 2.59 0 0.0000 0.00 165 107.3 0.83 25 9.1367 39.86 14 287.43 857 0.0792 2.09 0 0.0000 0.00 160 108.1 0.76 30 7.5487 38.18 15 288.00 874 0.0791 2.69 0 0.0000 0.00 164 102.5 0.76 32 8.4614 45.47 16 288.04 859 0.0801 2.25 0 0.0000 0.00 176 101.4 0.64 25 6.6374 26.34 17 288.72 859 0.0796 2.06 0 0.0000 0.00 183 107.1 0.61 27 6.8820 30.99 18 290.16 859 0.0812 2.16 0 0.0000 0.00 167 102.4 0.83 17 4.8856 17.59 19 290.26 800 0.0792 3.59 0 0.0000 0.00 171 108.0 0.77 24 8.0814 38.55 20 290.82 881 0.0798 1.95 0 0.0000 0.00 181 109.6 0.63 26 7.0995 35.34 Ave 280.01 851 0.0785 2.32 0 0.0000 0.00 169 104.4 0.69 22 6.7328 31.07 +/- 9.47 19 0.0013 0.34 0 0.0000 0.00 15 6.8 0.09 5 1.0808 7.55 Min 260.61 800 0.0761 1.95 0 0.0000 0.00 141 87.0 0.56 13 4.8856 17.59 Max 290.82 881 0.0812 3.59 0 0.0000 0.00 202 115.1 0.83 32 9.1367 46.93 Cut 0.02 0.20 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 116 s =================== NOE assignment cycle 2 =================== 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 "cycle1.upl" read, 3510 upper limits, 14706 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5255 upper limits added, 113/233 at lower/upper bound, average 4.21 A. 1493 duplicate distance restraints deleted. 1486 of 3762 distance restraints, 2214 of 5869 assignments selected. 1485 restraints: 1 unchanged, 1484 combined, 0 deleted. 3761 of 3761 distance restraints, 8077 of 8077 assignments selected. 832 distance restraints deleted. Distance restraint file "cycle2.upl" written, 2929 upper limits, 6686 assignments. Distance bounds: All : 2929 100.0% Intraresidue, |i-j|=0 : 543 18.5% Sequential, |i-j|=1 : 680 23.2% Short-range, |i-j|<=1 : 1223 41.8% Medium-range, 1<|i-j|<5: 479 16.4% Long-range, |i-j|>=5 : 1227 41.9% Limit -2.99 A : 321 11.0% Limit 3.00-3.99 A : 1534 52.4% Limit 4.00-4.99 A : 822 28.1% Limit 5.00-5.99 A : 175 6.0% Limit 6.00- A : 77 2.6% 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. Distance restraint file "cycle2.upl" read, 2929 upper limits, 6686 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 25 s, f = 171.974. Structure annealed in 25 s, f = 161.920. Structure annealed in 25 s, f = 183.799. Structure annealed in 25 s, f = 169.131. Structure annealed in 25 s, f = 169.248. Structure annealed in 26 s, f = 507.469. Structure annealed in 25 s, f = 193.522. Structure annealed in 25 s, f = 178.869. Structure annealed in 25 s, f = 187.537. Structure annealed in 25 s, f = 177.010. Structure annealed in 25 s, f = 161.826. Structure annealed in 25 s, f = 164.767. Structure annealed in 25 s, f = 203.156. Structure annealed in 25 s, f = 163.366. Structure annealed in 25 s, f = 167.795. Structure annealed in 27 s, f = 537.711. Structure annealed in 25 s, f = 172.862. Structure annealed in 25 s, f = 157.964. Structure annealed in 25 s, f = 174.177. Structure annealed in 25 s, f = 182.792. Structure annealed in 25 s, f = 186.507. Structure annealed in 25 s, f = 169.454. Structure annealed in 26 s, f = 469.097. Structure annealed in 25 s, f = 180.360. Structure annealed in 25 s, f = 183.061. Structure annealed in 26 s, f = 582.105. Structure annealed in 25 s, f = 160.384. Structure annealed in 25 s, f = 174.269. Structure annealed in 25 s, f = 158.015. Structure annealed in 25 s, f = 182.090. Structure annealed in 25 s, f = 164.273. Structure annealed in 26 s, f = 529.956. Structure annealed in 25 s, f = 177.979. Structure annealed in 26 s, f = 202.546. Structure annealed in 25 s, f = 160.852. Structure annealed in 25 s, f = 182.361. Structure annealed in 25 s, f = 211.024. Structure annealed in 25 s, f = 179.478. Structure annealed in 25 s, f = 198.481. Structure annealed in 25 s, f = 186.283. Structure annealed in 27 s, f = 529.988. Structure annealed in 27 s, f = 531.298. Structure annealed in 25 s, f = 172.945. Structure annealed in 26 s, f = 494.385. Structure annealed in 25 s, f = 173.900. Structure annealed in 25 s, f = 178.312. Structure annealed in 25 s, f = 163.522. Structure annealed in 25 s, f = 184.403. Structure annealed in 25 s, f = 183.672. Structure annealed in 25 s, f = 189.790. Structure annealed in 26 s, f = 504.420. Structure annealed in 27 s, f = 547.877. Structure annealed in 25 s, f = 183.874. Structure annealed in 25 s, f = 185.107. Structure annealed in 26 s, f = 232.178. Structure annealed in 25 s, f = 167.461. Structure annealed in 26 s, f = 535.566. Structure annealed in 26 s, f = 514.300. Structure annealed in 25 s, f = 178.409. Structure annealed in 25 s, f = 179.600. Structure annealed in 25 s, f = 176.476. Structure annealed in 25 s, f = 185.230. Structure annealed in 26 s, f = 495.869. Structure annealed in 25 s, f = 168.415. Structure annealed in 25 s, f = 180.018. Structure annealed in 25 s, f = 171.166. Structure annealed in 25 s, f = 168.641. Structure annealed in 27 s, f = 523.738. Structure annealed in 25 s, f = 178.299. Structure annealed in 26 s, f = 526.483. Structure annealed in 26 s, f = 538.871. Structure annealed in 25 s, f = 189.370. Structure annealed in 25 s, f = 159.519. Structure annealed in 25 s, f = 166.184. Structure annealed in 25 s, f = 161.984. Structure annealed in 25 s, f = 163.481. Structure annealed in 25 s, f = 220.568. Structure annealed in 25 s, f = 192.028. Structure annealed in 25 s, f = 169.116. Structure annealed in 25 s, f = 182.070. Structure annealed in 25 s, f = 166.321. Structure annealed in 25 s, f = 167.939. Structure annealed in 26 s, f = 509.543. Structure annealed in 25 s, f = 176.334. Structure annealed in 25 s, f = 173.052. Structure annealed in 26 s, f = 550.955. Structure annealed in 25 s, f = 164.781. Structure annealed in 25 s, f = 188.514. Structure annealed in 26 s, f = 260.655. Structure annealed in 27 s, f = 674.785. Structure annealed in 26 s, f = 492.409. Structure annealed in 25 s, f = 157.463. Structure annealed in 25 s, f = 170.369. Structure annealed in 25 s, f = 173.534. Structure annealed in 25 s, f = 174.366. Structure annealed in 25 s, f = 172.560. Structure annealed in 24 s, f = 182.845. Structure annealed in 25 s, f = 173.792. Structure annealed in 25 s, f = 187.768. Structure annealed in 25 s, f = 190.134. 100 structures finished in 57 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 1 157.46 666 0.0861 1.82 0 0.0000 0.00 85 65.7 0.58 15 5.7751 29.63 2 157.96 660 0.0868 1.82 0 0.0000 0.00 83 62.9 0.51 16 5.0123 23.53 3 158.01 683 0.0870 1.76 0 0.0000 0.00 72 63.7 0.57 14 4.7385 24.61 4 159.52 654 0.0864 2.13 0 0.0000 0.00 83 69.6 0.54 14 5.2080 26.44 5 160.38 672 0.0870 1.81 0 0.0000 0.00 86 65.0 0.60 19 5.7298 27.95 6 160.85 664 0.0874 1.93 0 0.0158 0.03 89 64.4 0.55 15 5.4017 27.42 7 161.83 646 0.0878 1.61 0 0.0000 0.00 91 64.1 0.59 15 4.8605 27.53 8 161.92 667 0.0883 2.00 0 0.0378 0.07 84 64.2 0.54 23 5.2712 23.60 9 161.98 653 0.0866 1.95 0 0.0000 0.00 89 70.3 0.59 17 6.1355 28.36 10 163.37 678 0.0881 1.65 0 0.0000 0.00 85 66.0 0.54 18 5.0513 23.62 11 163.48 658 0.0875 1.81 0 0.0000 0.00 86 68.8 0.56 14 5.5960 27.42 12 163.52 660 0.0880 1.92 0 0.0000 0.00 89 66.4 0.52 16 5.5011 25.20 13 164.27 671 0.0887 1.59 0 0.0500 0.09 79 64.9 0.51 18 5.3252 24.50 14 164.77 658 0.0875 1.85 0 0.0000 0.00 92 71.6 0.60 15 6.1485 28.24 15 164.78 647 0.0876 1.79 0 0.0000 0.00 104 72.9 0.53 15 5.4580 25.84 16 166.18 661 0.0886 1.88 0 0.0000 0.00 89 67.2 0.76 12 4.5805 26.01 17 166.32 669 0.0889 2.09 0 0.0000 0.00 88 67.5 0.49 17 5.2948 26.48 18 167.46 656 0.0891 1.61 0 0.0000 0.00 81 65.7 0.61 16 5.0037 30.15 19 167.79 663 0.0893 2.00 0 0.0000 0.00 94 66.2 0.53 11 5.3070 32.07 20 167.94 672 0.0900 2.10 0 0.0000 0.00 85 66.0 0.52 11 4.9503 27.61 Ave 162.99 663 0.0878 1.86 0 0.0052 0.01 87 66.7 0.56 16 5.3175 26.81 +/- 3.20 9 0.0010 0.16 0 0.0135 0.02 6 2.7 0.06 3 0.4109 2.24 Min 157.46 646 0.0861 1.59 0 0.0000 0.00 72 62.9 0.49 11 4.5805 23.53 Max 167.94 683 0.0900 2.13 0 0.0500 0.09 104 72.9 0.76 23 6.1485 32.07 Cut 0.02 0.20 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 72 s =================== NOE assignment cycle 3 =================== 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 "cycle2.upl" read, 2929 upper limits, 6686 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5099 upper limits added, 112/229 at lower/upper bound, average 4.21 A. 1647 duplicate distance restraints deleted. 786 distance restraints deleted. Distance restraint file "cycle3.upl" written, 2666 upper limits, 3681 assignments. Distance bounds: All : 2666 100.0% Intraresidue, |i-j|=0 : 544 20.4% Sequential, |i-j|=1 : 653 24.5% Short-range, |i-j|<=1 : 1197 44.9% Medium-range, 1<|i-j|<5: 462 17.3% Long-range, |i-j|>=5 : 1007 37.8% Limit -2.99 A : 219 8.2% Limit 3.00-3.99 A : 997 37.4% Limit 4.00-4.99 A : 934 35.0% Limit 5.00-5.99 A : 365 13.7% Limit 6.00- A : 151 5.7% 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. Distance restraint file "cycle3.upl" read, 2666 upper limits, 3681 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 22 s, f = 1031.43. Structure annealed in 20 s, f = 223.550. Structure annealed in 20 s, f = 200.720. Structure annealed in 20 s, f = 204.807. Structure annealed in 20 s, f = 257.422. Structure annealed in 20 s, f = 184.670. Structure annealed in 20 s, f = 245.031. Structure annealed in 20 s, f = 335.827. Structure annealed in 20 s, f = 196.672. Structure annealed in 20 s, f = 231.951. Structure annealed in 20 s, f = 234.932. Structure annealed in 20 s, f = 241.957. Structure annealed in 20 s, f = 236.684. Structure annealed in 20 s, f = 229.559. Structure annealed in 20 s, f = 224.591. Structure annealed in 20 s, f = 227.068. Structure annealed in 20 s, f = 177.195. Structure annealed in 20 s, f = 208.490. Structure annealed in 20 s, f = 199.773. Structure annealed in 20 s, f = 231.195. Structure annealed in 20 s, f = 229.220. Structure annealed in 20 s, f = 271.629. Structure annealed in 20 s, f = 182.315. Structure annealed in 20 s, f = 245.888. Structure annealed in 20 s, f = 217.795. Structure annealed in 20 s, f = 191.475. Structure annealed in 20 s, f = 232.870. Structure annealed in 20 s, f = 210.805. Structure annealed in 20 s, f = 196.948. Structure annealed in 20 s, f = 201.208. Structure annealed in 20 s, f = 215.320. Structure annealed in 20 s, f = 204.070. Structure annealed in 20 s, f = 226.820. Structure annealed in 20 s, f = 245.610. Structure annealed in 20 s, f = 234.267. Structure annealed in 20 s, f = 212.066. Structure annealed in 20 s, f = 186.346. Structure annealed in 20 s, f = 222.364. Structure annealed in 20 s, f = 183.993. Structure annealed in 20 s, f = 221.194. Structure annealed in 20 s, f = 222.280. Structure annealed in 22 s, f = 996.494. Structure annealed in 20 s, f = 273.226. Structure annealed in 20 s, f = 204.486. Structure annealed in 20 s, f = 202.314. Structure annealed in 20 s, f = 231.770. Structure annealed in 20 s, f = 217.993. Structure annealed in 22 s, f = 935.532. Structure annealed in 20 s, f = 219.929. Structure annealed in 20 s, f = 218.437. Structure annealed in 20 s, f = 212.165. Structure annealed in 20 s, f = 231.017. Structure annealed in 20 s, f = 248.969. Structure annealed in 20 s, f = 208.232. Structure annealed in 20 s, f = 203.583. Structure annealed in 20 s, f = 209.699. Structure annealed in 20 s, f = 326.712. Structure annealed in 20 s, f = 234.973. Structure annealed in 20 s, f = 209.489. Structure annealed in 20 s, f = 214.680. Structure annealed in 20 s, f = 227.081. Structure annealed in 20 s, f = 226.040. Structure annealed in 20 s, f = 185.419. Structure annealed in 20 s, f = 181.258. Structure annealed in 20 s, f = 198.981. Structure annealed in 20 s, f = 242.810. Structure annealed in 20 s, f = 195.581. Structure annealed in 20 s, f = 191.283. Structure annealed in 20 s, f = 229.540. Structure annealed in 20 s, f = 226.311. Structure annealed in 20 s, f = 233.063. Structure annealed in 20 s, f = 202.633. Structure annealed in 20 s, f = 220.603. Structure annealed in 20 s, f = 256.370. Structure annealed in 20 s, f = 177.544. Structure annealed in 20 s, f = 227.161. Structure annealed in 20 s, f = 232.463. Structure annealed in 22 s, f = 1037.17. Structure annealed in 20 s, f = 264.114. Structure annealed in 20 s, f = 214.414. Structure annealed in 20 s, f = 214.472. Structure annealed in 20 s, f = 224.775. Structure annealed in 22 s, f = 1225.03. Structure annealed in 20 s, f = 202.934. Structure annealed in 20 s, f = 210.027. Structure annealed in 20 s, f = 247.954. Structure annealed in 22 s, f = 1050.74. Structure annealed in 20 s, f = 224.982. Structure annealed in 20 s, f = 232.222. Structure annealed in 20 s, f = 248.022. Structure annealed in 20 s, f = 192.484. Structure annealed in 20 s, f = 196.850. Structure annealed in 20 s, f = 193.673. Structure annealed in 20 s, f = 220.537. Structure annealed in 20 s, f = 210.970. Structure annealed in 20 s, f = 204.025. Structure annealed in 22 s, f = 1164.82. Structure annealed in 22 s, f = 1170.10. Structure annealed in 20 s, f = 220.149. Structure annealed in 22 s, f = 1008.84. 100 structures finished in 46 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 1 177.19 681 0.1291 1.70 0 0.0000 0.00 103 75.7 0.54 15 5.0396 19.96 2 177.54 673 0.1284 1.56 0 0.0000 0.00 115 77.8 0.57 17 4.7964 20.13 3 181.26 665 0.1309 1.59 0 0.0315 0.05 118 76.7 0.53 15 4.2108 19.81 4 182.32 674 0.1308 1.50 0 0.0000 0.00 108 77.5 0.53 16 4.8541 20.80 5 183.99 705 0.1319 1.58 0 0.0776 0.11 103 74.4 0.58 15 4.7761 21.76 6 184.67 690 0.1309 1.63 0 0.0000 0.00 115 82.5 0.54 16 5.0534 21.46 7 185.42 675 0.1316 1.55 0 0.0000 0.00 106 80.0 0.58 13 4.5959 21.73 8 186.35 686 0.1317 2.08 0 0.0000 0.00 121 78.6 0.55 14 4.8017 21.28 9 191.28 678 0.1345 2.57 0 0.0000 0.00 107 76.4 0.54 14 4.8532 21.22 10 191.48 691 0.1355 2.13 0 0.0000 0.00 106 75.3 0.50 14 4.1888 20.95 11 192.48 682 0.1345 1.57 0 0.0000 0.00 112 80.8 0.53 17 5.2285 24.63 12 193.67 689 0.1356 1.74 0 0.0000 0.00 103 74.3 0.62 17 5.2993 22.16 13 195.58 688 0.1349 1.74 0 0.0000 0.00 119 82.8 0.62 17 4.7580 19.04 14 196.67 691 0.1344 1.66 0 0.0170 0.03 129 84.9 0.54 17 5.4667 25.72 15 196.85 688 0.1365 2.57 0 0.0000 0.00 116 78.7 0.56 19 5.0469 20.94 16 196.95 683 0.1367 2.51 0 0.0000 0.00 112 75.2 0.57 14 5.3399 25.24 17 198.98 705 0.1374 1.53 0 0.0000 0.00 119 76.4 0.52 15 4.8910 26.51 18 199.77 698 0.1357 1.46 0 0.0000 0.00 135 84.9 0.71 16 4.5145 22.98 19 200.72 712 0.1382 1.79 0 0.0000 0.00 114 75.5 0.60 17 5.4902 25.97 20 201.21 728 0.1379 1.84 0 0.0000 0.00 120 79.9 0.55 17 5.0893 22.35 Ave 190.72 689 0.1339 1.82 0 0.0063 0.01 114 78.4 0.56 16 4.9147 22.23 +/- 7.60 14 0.0029 0.35 0 0.0180 0.03 8 3.3 0.05 1 0.3542 2.17 Min 177.19 665 0.1284 1.46 0 0.0000 0.00 103 74.3 0.50 13 4.1888 19.04 Max 201.21 728 0.1382 2.57 0 0.0776 0.11 135 84.9 0.71 19 5.4902 26.51 Cut 0.02 0.20 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 61 s =================== NOE assignment cycle 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. 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 "cycle3.upl" read, 2666 upper limits, 3681 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5105 upper limits added, 98/238 at lower/upper bound, average 4.33 A. 1713 duplicate distance restraints deleted. 783 distance restraints deleted. Distance restraint file "cycle4.upl" written, 2609 upper limits, 3560 assignments. Distance bounds: All : 2609 100.0% Intraresidue, |i-j|=0 : 517 19.8% Sequential, |i-j|=1 : 623 23.9% Short-range, |i-j|<=1 : 1140 43.7% Medium-range, 1<|i-j|<5: 459 17.6% Long-range, |i-j|>=5 : 1010 38.7% Limit -2.99 A : 152 5.8% Limit 3.00-3.99 A : 794 30.4% Limit 4.00-4.99 A : 960 36.8% Limit 5.00-5.99 A : 511 19.6% Limit 6.00- A : 192 7.4% 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 "cycle4.upl" read, 2609 upper limits, 3560 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 19 s, f = 25.4618. Structure annealed in 19 s, f = 84.1841. Structure annealed in 19 s, f = 44.4980. Structure annealed in 19 s, f = 29.1187. Structure annealed in 19 s, f = 146.861. Structure annealed in 19 s, f = 41.8149. Structure annealed in 19 s, f = 33.5843. Structure annealed in 19 s, f = 61.6938. Structure annealed in 21 s, f = 754.526. Structure annealed in 19 s, f = 51.1862. Structure annealed in 19 s, f = 50.1003. Structure annealed in 19 s, f = 55.3947. Structure annealed in 19 s, f = 32.4323. Structure annealed in 19 s, f = 53.9339. Structure annealed in 19 s, f = 77.4563. Structure annealed in 19 s, f = 58.8071. Structure annealed in 19 s, f = 32.3765. Structure annealed in 19 s, f = 54.2216. Structure annealed in 19 s, f = 58.4724. Structure annealed in 19 s, f = 51.0355. Structure annealed in 19 s, f = 52.1071. Structure annealed in 19 s, f = 51.5605. Structure annealed in 19 s, f = 32.6699. Structure annealed in 19 s, f = 45.1971. Structure annealed in 19 s, f = 38.8595. Structure annealed in 19 s, f = 48.8635. Structure annealed in 19 s, f = 60.8756. Structure annealed in 19 s, f = 57.6199. Structure annealed in 19 s, f = 28.0680. Structure annealed in 19 s, f = 57.1779. Structure annealed in 19 s, f = 52.5792. Structure annealed in 19 s, f = 30.7020. Structure annealed in 19 s, f = 41.8654. Structure annealed in 19 s, f = 48.7789. Structure annealed in 19 s, f = 49.2446. Structure annealed in 19 s, f = 29.7342. Structure annealed in 19 s, f = 67.3193. Structure annealed in 19 s, f = 26.7464. Structure annealed in 19 s, f = 32.6687. Structure annealed in 19 s, f = 43.8544. Structure annealed in 19 s, f = 54.2008. Structure annealed in 21 s, f = 779.421. Structure annealed in 19 s, f = 38.3698. Structure annealed in 19 s, f = 34.5247. Structure annealed in 19 s, f = 36.7270. Structure annealed in 19 s, f = 41.1106. Structure annealed in 19 s, f = 27.6715. Structure annealed in 19 s, f = 30.7187. Structure annealed in 21 s, f = 759.945. Structure annealed in 19 s, f = 65.1094. Structure annealed in 21 s, f = 840.038. Structure annealed in 19 s, f = 69.4873. Structure annealed in 21 s, f = 756.263. Structure annealed in 19 s, f = 48.1586. Structure annealed in 19 s, f = 39.9181. Structure annealed in 19 s, f = 57.9513. Structure annealed in 19 s, f = 55.4690. Structure annealed in 19 s, f = 39.6732. Structure annealed in 19 s, f = 68.6905. Structure annealed in 19 s, f = 50.3070. Structure annealed in 19 s, f = 66.7496. Structure annealed in 19 s, f = 31.8009. Structure annealed in 19 s, f = 52.1197. Structure annealed in 19 s, f = 56.2555. Structure annealed in 19 s, f = 31.0679. Structure annealed in 19 s, f = 51.7957. Structure annealed in 19 s, f = 60.6323. Structure annealed in 19 s, f = 134.252. Structure annealed in 19 s, f = 36.4842. Structure annealed in 19 s, f = 52.1567. Structure annealed in 19 s, f = 108.347. Structure annealed in 19 s, f = 68.9358. Structure annealed in 19 s, f = 55.0890. Structure annealed in 19 s, f = 69.2908. Structure annealed in 19 s, f = 34.9906. Structure annealed in 19 s, f = 69.2540. Structure annealed in 19 s, f = 38.8713. Structure annealed in 19 s, f = 49.0277. Structure annealed in 19 s, f = 35.0024. Structure annealed in 19 s, f = 46.3011. Structure annealed in 19 s, f = 39.4710. Structure annealed in 19 s, f = 48.4046. Structure annealed in 19 s, f = 60.5989. Structure annealed in 19 s, f = 45.1895. Structure annealed in 21 s, f = 739.261. Structure annealed in 19 s, f = 96.9585. Structure annealed in 19 s, f = 41.8266. Structure annealed in 19 s, f = 29.1538. Structure annealed in 19 s, f = 42.9431. Structure annealed in 19 s, f = 33.6983. Structure annealed in 19 s, f = 38.0439. Structure annealed in 19 s, f = 42.0136. Structure annealed in 19 s, f = 33.8954. Structure annealed in 19 s, f = 54.0854. Structure annealed in 19 s, f = 38.3296. Structure annealed in 19 s, f = 39.9276. Structure annealed in 19 s, f = 53.2623. Structure annealed in 19 s, f = 51.9368. Structure annealed in 19 s, f = 43.4209. Structure annealed in 19 s, f = 62.7768. 100 structures finished in 44 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 25.46 280 0.0404 1.16 0 0.0000 0.00 37 35.6 0.58 5 2.2734 14.07 2 26.75 256 0.0449 1.63 0 0.0000 0.00 28 33.0 0.46 3 1.7174 7.78 3 27.67 263 0.0450 1.85 0 0.0000 0.00 31 34.9 0.43 6 2.4755 11.29 4 28.07 259 0.0470 1.63 0 0.0000 0.00 30 32.7 0.36 5 2.0405 8.53 5 29.12 285 0.0467 1.66 0 0.0000 0.00 28 35.2 0.45 3 1.7355 7.43 6 29.15 269 0.0458 1.23 0 0.0000 0.00 34 33.0 0.60 6 2.2494 14.05 7 29.73 291 0.0491 1.88 0 0.0000 0.00 29 31.9 0.44 7 2.1126 8.72 8 30.70 267 0.0493 1.91 0 0.0000 0.00 34 31.6 0.32 7 3.1949 18.58 9 30.72 275 0.0485 1.65 0 0.0339 0.06 38 34.7 0.43 7 2.5700 16.00 10 31.07 313 0.0469 1.40 0 0.0000 0.00 41 36.8 0.58 7 2.6040 15.82 11 31.80 272 0.0496 1.85 0 0.0000 0.00 39 35.7 0.40 4 1.8588 8.91 12 32.38 274 0.0486 1.47 0 0.0000 0.00 34 36.0 0.60 6 2.8760 15.36 13 32.43 267 0.0509 1.72 0 0.0000 0.00 34 35.2 0.38 7 2.7039 12.90 14 32.67 258 0.0520 1.86 0 0.0000 0.00 27 32.5 0.45 6 2.0465 10.50 15 32.67 281 0.0491 1.95 0 0.0000 0.00 39 37.0 0.55 4 2.1139 14.45 16 33.58 280 0.0514 1.91 0 0.0000 0.00 39 32.7 0.40 7 3.3068 19.40 17 33.70 276 0.0519 1.90 0 0.0000 0.00 33 35.7 0.44 8 2.2679 10.24 18 33.90 281 0.0514 1.63 0 0.0000 0.00 38 38.2 0.42 7 2.1217 6.84 19 34.52 265 0.0511 1.20 0 0.0000 0.00 36 35.2 0.45 6 2.9891 16.40 20 34.99 272 0.0523 1.84 0 0.0000 0.00 39 36.4 0.43 5 2.5772 13.89 Ave 31.05 274 0.0486 1.67 0 0.0017 0.00 34 34.7 0.46 6 2.3917 12.56 +/- 2.63 13 0.0030 0.25 0 0.0074 0.01 4 1.8 0.08 1 0.4460 3.71 Min 25.46 256 0.0404 1.16 0 0.0000 0.00 27 31.6 0.32 3 1.7174 6.84 Max 34.99 313 0.0523 1.95 0 0.0339 0.06 41 38.2 0.60 8 3.3068 19.40 Cut 0.02 0.20 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 58 s =================== NOE assignment cycle 5 =================== 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 "cycle4.upl" read, 2609 upper limits, 3560 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5041 upper limits added, 101/244 at lower/upper bound, average 4.35 A. 1762 duplicate distance restraints deleted. 768 distance restraints deleted. Distance restraint file "cycle5.upl" written, 2511 upper limits, 3248 assignments. Distance bounds: All : 2511 100.0% Intraresidue, |i-j|=0 : 507 20.2% Sequential, |i-j|=1 : 604 24.1% Short-range, |i-j|<=1 : 1111 44.2% Medium-range, 1<|i-j|<5: 439 17.5% Long-range, |i-j|>=5 : 961 38.3% Limit -2.99 A : 149 5.9% Limit 3.00-3.99 A : 743 29.6% Limit 4.00-4.99 A : 895 35.6% Limit 5.00-5.99 A : 532 21.2% Limit 6.00- A : 192 7.6% 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. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 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 18 s, f = 75.7977. Structure annealed in 20 s, f = 714.262. Structure annealed in 18 s, f = 29.8462. Structure annealed in 18 s, f = 29.1527. Structure annealed in 18 s, f = 21.4829. Structure annealed in 20 s, f = 748.270. Structure annealed in 18 s, f = 50.8121. Structure annealed in 18 s, f = 33.6127. Structure annealed in 18 s, f = 31.4102. Structure annealed in 18 s, f = 13.1542. Structure annealed in 20 s, f = 715.437. Structure annealed in 18 s, f = 82.6581. Structure annealed in 20 s, f = 741.990. Structure annealed in 18 s, f = 10.4056. Structure annealed in 18 s, f = 16.3500. Structure annealed in 18 s, f = 19.1514. Structure annealed in 18 s, f = 16.1403. Structure annealed in 18 s, f = 32.0616. Structure annealed in 18 s, f = 58.2760. Structure annealed in 18 s, f = 32.1584. Structure annealed in 18 s, f = 30.1253. Structure annealed in 18 s, f = 115.876. Structure annealed in 18 s, f = 40.0307. Structure annealed in 18 s, f = 13.0328. Structure annealed in 20 s, f = 685.722. Structure annealed in 18 s, f = 129.928. Structure annealed in 20 s, f = 720.553. Structure annealed in 20 s, f = 737.336. Structure annealed in 18 s, f = 34.3410. Structure annealed in 18 s, f = 31.2865. Structure annealed in 18 s, f = 21.5282. Structure annealed in 18 s, f = 37.0599. Structure annealed in 18 s, f = 30.3249. Structure annealed in 18 s, f = 35.2781. Structure annealed in 20 s, f = 702.553. Structure annealed in 18 s, f = 32.1970. Structure annealed in 18 s, f = 29.9164. Structure annealed in 18 s, f = 37.0067. Structure annealed in 18 s, f = 15.4769. Structure annealed in 18 s, f = 30.1325. Structure annealed in 18 s, f = 27.5874. Structure annealed in 18 s, f = 37.5351. Structure annealed in 18 s, f = 35.9636. Structure annealed in 18 s, f = 49.2933. Structure annealed in 18 s, f = 20.2789. Structure annealed in 18 s, f = 16.8219. Structure annealed in 18 s, f = 38.8158. Structure annealed in 18 s, f = 36.0933. Structure annealed in 18 s, f = 25.3521. Structure annealed in 18 s, f = 35.2614. Structure annealed in 18 s, f = 27.7922. Structure annealed in 18 s, f = 47.1942. Structure annealed in 18 s, f = 26.9486. Structure annealed in 18 s, f = 36.6932. Structure annealed in 18 s, f = 63.6259. Structure annealed in 18 s, f = 15.8111. Structure annealed in 18 s, f = 45.3484. Structure annealed in 20 s, f = 696.500. Structure annealed in 18 s, f = 15.6349. Structure annealed in 18 s, f = 31.7355. Structure annealed in 18 s, f = 19.2475. Structure annealed in 18 s, f = 34.4284. Structure annealed in 18 s, f = 42.1273. Structure annealed in 18 s, f = 33.1835. Structure annealed in 18 s, f = 11.4948. Structure annealed in 18 s, f = 23.7243. Structure annealed in 18 s, f = 34.2695. Structure annealed in 18 s, f = 31.8557. Structure annealed in 18 s, f = 29.4066. Structure annealed in 18 s, f = 41.3289. Structure annealed in 18 s, f = 22.1351. Structure annealed in 18 s, f = 37.3379. Structure annealed in 20 s, f = 682.260. Structure annealed in 18 s, f = 17.9953. Structure annealed in 18 s, f = 16.4227. Structure annealed in 18 s, f = 16.8185. Structure annealed in 18 s, f = 44.7987. Structure annealed in 18 s, f = 46.5817. Structure annealed in 18 s, f = 41.8556. Structure annealed in 18 s, f = 16.2553. Structure annealed in 18 s, f = 14.6791. Structure annealed in 18 s, f = 17.5501. Structure annealed in 18 s, f = 22.6961. Structure annealed in 18 s, f = 12.5168. Structure annealed in 18 s, f = 31.2043. Structure annealed in 18 s, f = 16.8666. Structure annealed in 18 s, f = 37.3026. Structure annealed in 18 s, f = 12.7431. Structure annealed in 18 s, f = 25.4216. Structure annealed in 18 s, f = 28.3937. Structure annealed in 18 s, f = 17.0937. Structure annealed in 18 s, f = 25.5993. Structure annealed in 18 s, f = 111.439. Structure annealed in 18 s, f = 19.7044. Structure annealed in 18 s, f = 38.6043. Structure annealed in 18 s, f = 17.0741. Structure annealed in 18 s, f = 22.4950. Structure annealed in 18 s, f = 12.9220. Structure annealed in 18 s, f = 38.0541. Structure annealed in 18 s, f = 19.4732. 100 structures finished in 43 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 10.41 169 0.0263 1.00 0 0.0000 0.00 14 20.2 0.43 1 1.2853 5.44 2 11.49 148 0.0276 1.04 0 0.0000 0.00 15 21.2 0.41 2 1.5371 6.53 3 12.52 180 0.0302 1.21 0 0.0000 0.00 14 23.3 0.44 1 1.3449 5.28 4 12.74 192 0.0318 1.48 0 0.0000 0.00 14 20.5 0.45 2 1.3216 6.90 5 12.92 171 0.0316 1.05 0 0.0000 0.00 14 20.7 0.42 1 1.2901 6.39 6 13.03 191 0.0323 1.55 0 0.0000 0.00 10 21.5 0.33 0 1.1960 4.95 7 13.15 171 0.0313 1.11 0 0.0000 0.00 17 21.9 0.38 2 1.4776 7.07 8 14.68 171 0.0350 1.35 0 0.0000 0.00 12 22.0 0.43 2 1.2609 6.01 9 15.48 172 0.0354 1.02 0 0.0000 0.00 20 22.4 0.40 2 1.4593 7.35 10 15.63 175 0.0364 1.50 0 0.0000 0.00 14 23.0 0.45 2 1.2508 6.11 11 15.81 203 0.0345 1.17 0 0.0000 0.00 22 25.4 0.33 3 1.5376 8.19 12 16.14 190 0.0369 1.59 0 0.0000 0.00 16 23.5 0.30 2 1.3643 5.86 13 16.26 206 0.0352 1.54 0 0.0163 0.03 22 24.3 0.44 3 1.6274 6.73 14 16.35 185 0.0370 1.42 0 0.0000 0.00 18 21.3 0.44 4 1.6018 7.71 15 16.42 187 0.0353 1.52 0 0.0000 0.00 25 25.4 0.43 2 1.3791 6.03 16 16.82 181 0.0393 1.61 0 0.0000 0.00 13 20.5 0.42 1 1.8410 14.06 17 16.82 171 0.0370 1.36 0 0.0000 0.00 17 23.7 0.35 3 1.5823 7.34 18 16.87 199 0.0382 1.69 0 0.0000 0.00 12 21.9 0.46 1 1.4326 6.37 19 17.07 184 0.0382 1.66 0 0.0247 0.04 15 23.8 0.40 1 1.3069 6.07 20 17.09 198 0.0379 1.55 0 0.0000 0.00 18 23.1 0.42 1 1.4457 7.60 Ave 14.89 182 0.0344 1.37 0 0.0020 0.00 16 22.5 0.41 2 1.4271 6.90 +/- 2.04 14 0.0035 0.23 0 0.0063 0.01 4 1.5 0.04 1 0.1555 1.84 Min 10.41 148 0.0263 1.00 0 0.0000 0.00 10 20.2 0.30 0 1.1960 4.95 Max 17.09 206 0.0393 1.69 0 0.0247 0.04 25 25.4 0.46 4 1.8410 14.06 Cut 0.02 0.20 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 57 s =================== 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. 4991 upper limits added, 101/241 at lower/upper bound, average 4.35 A. 1819 duplicate distance restraints deleted. 750 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2422 upper limits, 3011 assignments. Distance bounds: All : 2422 100.0% Intraresidue, |i-j|=0 : 505 20.9% Sequential, |i-j|=1 : 582 24.0% Short-range, |i-j|<=1 : 1087 44.9% Medium-range, 1<|i-j|<5: 416 17.2% Long-range, |i-j|>=5 : 919 37.9% Limit -2.99 A : 153 6.3% Limit 3.00-3.99 A : 714 29.5% Limit 4.00-4.99 A : 828 34.2% Limit 5.00-5.99 A : 525 21.7% Limit 6.00- A : 202 8.3% 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, 2422 upper limits, 3011 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 18 s, f = 27.8901. Structure annealed in 18 s, f = 27.0908. Structure annealed in 17 s, f = 10.4951. Structure annealed in 17 s, f = 11.8381. Structure annealed in 18 s, f = 17.8292. Structure annealed in 17 s, f = 7.18397. Structure annealed in 17 s, f = 28.2308. Structure annealed in 17 s, f = 26.9151. Structure annealed in 18 s, f = 25.0690. Structure annealed in 20 s, f = 698.102. Structure annealed in 17 s, f = 7.60823. Structure annealed in 17 s, f = 21.0712. Structure annealed in 17 s, f = 20.9319. Structure annealed in 20 s, f = 842.743. Structure annealed in 17 s, f = 21.7249. Structure annealed in 17 s, f = 14.7590. Structure annealed in 18 s, f = 26.9091. Structure annealed in 17 s, f = 17.7901. Structure annealed in 17 s, f = 27.5981. Structure annealed in 17 s, f = 29.7400. Structure annealed in 18 s, f = 33.4733. Structure annealed in 17 s, f = 8.38131. Structure annealed in 18 s, f = 31.2672. Structure annealed in 18 s, f = 30.3705. Structure annealed in 17 s, f = 12.3651. Structure annealed in 18 s, f = 21.2850. Structure annealed in 17 s, f = 20.4652. Structure annealed in 18 s, f = 24.9643. Structure annealed in 20 s, f = 699.115. Structure annealed in 18 s, f = 18.2755. Structure annealed in 17 s, f = 14.5691. Structure annealed in 18 s, f = 23.2244. Structure annealed in 17 s, f = 19.3189. Structure annealed in 18 s, f = 26.2362. Structure annealed in 17 s, f = 15.2903. Structure annealed in 18 s, f = 27.2779. Structure annealed in 20 s, f = 680.189. Structure annealed in 17 s, f = 10.1800. Structure annealed in 20 s, f = 689.897. Structure annealed in 17 s, f = 18.3867. Structure annealed in 18 s, f = 27.1504. Structure annealed in 17 s, f = 12.7860. Structure annealed in 18 s, f = 13.2916. Structure annealed in 18 s, f = 11.6974. Structure annealed in 17 s, f = 18.5516. Structure annealed in 18 s, f = 46.9448. Structure annealed in 18 s, f = 26.9098. Structure annealed in 18 s, f = 115.282. Structure annealed in 17 s, f = 9.42552. Structure annealed in 17 s, f = 29.3637. Structure annealed in 17 s, f = 30.8828. Structure annealed in 17 s, f = 18.3622. Structure annealed in 17 s, f = 10.0872. Structure annealed in 18 s, f = 33.4950. Structure annealed in 18 s, f = 25.1858. Structure annealed in 17 s, f = 23.5605. Structure annealed in 17 s, f = 24.0261. Structure annealed in 18 s, f = 36.8180. Structure annealed in 17 s, f = 24.6188. Structure annealed in 17 s, f = 13.1213. Structure annealed in 17 s, f = 17.0003. Structure annealed in 17 s, f = 10.4425. Structure annealed in 18 s, f = 6.97241. Structure annealed in 17 s, f = 11.5364. Structure annealed in 18 s, f = 33.4276. Structure annealed in 17 s, f = 34.8543. Structure annealed in 18 s, f = 12.5883. Structure annealed in 18 s, f = 30.7761. Structure annealed in 17 s, f = 9.27436. Structure annealed in 17 s, f = 29.5969. Structure annealed in 17 s, f = 21.1035. Structure annealed in 18 s, f = 37.8465. Structure annealed in 18 s, f = 24.6549. Structure annealed in 17 s, f = 16.2417. Structure annealed in 17 s, f = 24.0682. Structure annealed in 18 s, f = 18.3337. Structure annealed in 17 s, f = 22.5516. Structure annealed in 17 s, f = 11.9666. Structure annealed in 17 s, f = 22.0239. Structure annealed in 18 s, f = 26.4100. Structure annealed in 18 s, f = 17.7068. Structure annealed in 18 s, f = 34.1702. Structure annealed in 17 s, f = 18.7336. Structure annealed in 17 s, f = 23.2217. Structure annealed in 17 s, f = 15.9072. Structure annealed in 17 s, f = 30.3575. Structure annealed in 18 s, f = 23.6817. Structure annealed in 17 s, f = 25.1134. Structure annealed in 20 s, f = 685.519. Structure annealed in 17 s, f = 19.9300. Structure annealed in 17 s, f = 8.18840. Structure annealed in 17 s, f = 24.2932. Structure annealed in 17 s, f = 22.8706. Structure annealed in 17 s, f = 5.95395. Structure annealed in 17 s, f = 10.7086. Structure annealed in 17 s, f = 19.8541. Structure annealed in 17 s, f = 17.5094. Structure annealed in 17 s, f = 8.33175. Structure annealed in 20 s, f = 666.789. Structure annealed in 17 s, f = 7.97100. 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 5.95 119 0.0221 1.20 0 0.0000 0.00 5 12.1 0.28 0 0.8854 4.49 2 6.97 136 0.0245 0.89 0 0.0000 0.00 4 13.2 0.27 0 0.8040 4.39 3 7.18 132 0.0246 0.81 0 0.0000 0.00 6 14.3 0.29 1 0.7696 5.14 4 7.61 143 0.0235 0.77 0 0.0000 0.00 9 14.9 0.37 2 1.5449 10.25 5 7.97 137 0.0248 0.83 0 0.0000 0.00 12 16.4 0.25 1 0.8706 5.13 6 8.19 137 0.0255 1.22 0 0.0061 0.01 9 15.9 0.34 0 1.0202 4.14 7 8.33 121 0.0265 1.19 0 0.0000 0.00 12 15.2 0.27 0 0.9379 4.94 8 8.38 115 0.0271 0.96 0 0.0000 0.00 5 14.5 0.31 1 0.9716 5.23 9 9.27 165 0.0271 0.78 0 0.0000 0.00 11 17.6 0.30 2 1.2881 8.71 10 9.43 127 0.0293 0.89 0 0.0000 0.00 7 15.6 0.27 0 0.8858 4.06 11 10.09 134 0.0289 1.28 0 0.0000 0.00 10 17.5 0.32 1 1.1723 8.29 12 10.18 137 0.0305 1.18 0 0.0000 0.00 13 15.3 0.33 3 1.4018 8.96 13 10.44 147 0.0290 1.15 0 0.0000 0.00 16 18.1 0.39 1 1.0953 5.51 14 10.50 125 0.0314 1.47 0 0.0000 0.00 9 15.6 0.29 1 1.0490 5.00 15 10.71 126 0.0297 1.28 0 0.0000 0.00 15 17.2 0.40 0 0.7798 4.60 16 11.54 156 0.0313 1.17 0 0.0000 0.00 13 17.9 0.37 2 1.4761 8.72 17 11.70 142 0.0324 1.10 0 0.0108 0.02 11 18.1 0.36 1 0.9377 5.37 18 11.84 146 0.0314 1.18 0 0.0000 0.00 16 19.8 0.40 1 1.0956 5.63 19 11.97 138 0.0331 1.57 0 0.0000 0.00 12 17.0 0.39 1 0.8005 5.68 20 12.37 149 0.0342 1.25 0 0.0000 0.00 12 17.5 0.36 1 0.9622 5.86 Ave 9.53 137 0.0283 1.11 0 0.0008 0.00 10 16.2 0.33 1 1.0374 6.00 +/- 1.84 12 0.0034 0.22 0 0.0026 0.00 3 1.8 0.05 1 0.2262 1.82 Min 5.95 115 0.0221 0.77 0 0.0000 0.00 4 12.1 0.25 0 0.7696 4.06 Max 12.37 165 0.0342 1.57 0 0.0108 0.02 16 19.8 0.40 3 1.5449 10.25 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: 56 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, 2422 upper limits, 3011 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1428 of 7922 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1304 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6494 of 7922 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5948 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4949 upper limits added, 99/242 at lower/upper bound, average 4.35 A. 1811 duplicate distance restraints deleted. 672 ambiguous distance restraints replaced by 1084 unambiguous ones. 1119 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2431 upper limits, 2431 assignments. Distance bounds: All : 2431 100.0% Intraresidue, |i-j|=0 : 495 20.4% Sequential, |i-j|=1 : 577 23.7% Short-range, |i-j|<=1 : 1072 44.1% Medium-range, 1<|i-j|<5: 426 17.5% Long-range, |i-j|>=5 : 933 38.4% Limit -2.99 A : 131 5.4% Limit 3.00-3.99 A : 670 27.6% Limit 4.00-4.99 A : 752 30.9% Limit 5.00-5.99 A : 572 23.5% Limit 6.00- A : 306 12.6% 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. Distance restraint file "cycle7.upl" read, 2431 upper limits, 2431 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 16 s, f = 9.43431. Structure annealed in 16 s, f = 6.93841. Structure annealed in 16 s, f = 16.7068. Structure annealed in 16 s, f = 6.79899. Structure annealed in 16 s, f = 16.7962. Structure annealed in 16 s, f = 13.8926. Structure annealed in 16 s, f = 14.3252. Structure annealed in 17 s, f = 34.7083. Structure annealed in 16 s, f = 25.4859. Structure annealed in 16 s, f = 5.27275. Structure annealed in 16 s, f = 13.6919. Structure annealed in 16 s, f = 15.5077. Structure annealed in 16 s, f = 14.5299. Structure annealed in 16 s, f = 9.23496. Structure annealed in 16 s, f = 7.69545. Structure annealed in 16 s, f = 7.32831. Structure annealed in 16 s, f = 6.81668. Structure annealed in 16 s, f = 7.14743. Structure annealed in 16 s, f = 9.08329. Structure annealed in 16 s, f = 13.7873. Structure annealed in 16 s, f = 7.29048. Structure annealed in 17 s, f = 16.2275. Structure annealed in 16 s, f = 9.62737. Structure annealed in 16 s, f = 14.2446. Structure annealed in 16 s, f = 7.90344. Structure annealed in 17 s, f = 29.8468. Structure annealed in 16 s, f = 7.80167. Structure annealed in 16 s, f = 5.77528. Structure annealed in 16 s, f = 5.63392. Structure annealed in 19 s, f = 731.825. Structure annealed in 16 s, f = 11.4776. Structure annealed in 16 s, f = 9.30817. Structure annealed in 19 s, f = 819.168. Structure annealed in 17 s, f = 31.5255. Structure annealed in 16 s, f = 11.1011. Structure annealed in 16 s, f = 13.3768. Structure annealed in 16 s, f = 6.75600. Structure annealed in 16 s, f = 6.41286. Structure annealed in 16 s, f = 8.34807. Structure annealed in 16 s, f = 11.2551. Structure annealed in 16 s, f = 22.4898. Structure annealed in 16 s, f = 17.7561. Structure annealed in 16 s, f = 16.3510. Structure annealed in 16 s, f = 7.56902. Structure annealed in 16 s, f = 8.63915. Structure annealed in 17 s, f = 31.6427. Structure annealed in 17 s, f = 25.6111. Structure annealed in 16 s, f = 9.77098. Structure annealed in 16 s, f = 5.41154. Structure annealed in 16 s, f = 14.6259. Structure annealed in 16 s, f = 15.8580. Structure annealed in 16 s, f = 11.5331. Structure annealed in 16 s, f = 17.5651. Structure annealed in 16 s, f = 17.3003. Structure annealed in 17 s, f = 12.6543. Structure annealed in 16 s, f = 25.7982. Structure annealed in 16 s, f = 9.03096. Structure annealed in 16 s, f = 10.2105. Structure annealed in 16 s, f = 10.6863. Structure annealed in 16 s, f = 21.4366. Structure annealed in 16 s, f = 8.55583. Structure annealed in 16 s, f = 13.4288. Structure annealed in 16 s, f = 7.92455. Structure annealed in 16 s, f = 8.84083. Structure annealed in 16 s, f = 19.0239. Structure annealed in 16 s, f = 9.35548. Structure annealed in 16 s, f = 6.67287. Structure annealed in 16 s, f = 19.8946. Structure annealed in 16 s, f = 8.17615. Structure annealed in 16 s, f = 12.6099. Structure annealed in 16 s, f = 12.3254. Structure annealed in 16 s, f = 11.5819. Structure annealed in 17 s, f = 27.2459. Structure annealed in 16 s, f = 13.2149. Structure annealed in 16 s, f = 13.4046. Structure annealed in 16 s, f = 7.08012. Structure annealed in 16 s, f = 13.4813. Structure annealed in 17 s, f = 13.5134. Structure annealed in 17 s, f = 8.04097. Structure annealed in 16 s, f = 5.09264. Structure annealed in 16 s, f = 10.1511. Structure annealed in 16 s, f = 22.8646. Structure annealed in 16 s, f = 28.9982. Structure annealed in 16 s, f = 18.2331. Structure annealed in 16 s, f = 19.3091. Structure annealed in 16 s, f = 12.1003. Structure annealed in 16 s, f = 11.2216. Structure annealed in 16 s, f = 10.7177. Structure annealed in 16 s, f = 6.27859. Structure annealed in 16 s, f = 23.9833. Structure annealed in 16 s, f = 28.3299. Structure annealed in 16 s, f = 10.3213. Structure annealed in 16 s, f = 5.41703. Structure annealed in 16 s, f = 23.1289. Structure annealed in 16 s, f = 6.48455. Structure annealed in 16 s, f = 14.0266. Structure annealed in 16 s, f = 12.8698. Structure annealed in 16 s, f = 18.5273. Structure annealed in 16 s, f = 7.60252. Structure annealed in 16 s, f = 10.2160. 100 structures finished in 37 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 5.09 97 0.0250 0.77 0 0.0000 0.00 3 8.9 0.24 1 0.7161 5.11 2 5.27 124 0.0224 0.74 0 0.0000 0.00 7 11.4 0.36 0 0.5716 3.44 3 5.41 126 0.0238 0.75 0 0.0000 0.00 4 11.2 0.30 0 0.8144 4.36 4 5.42 126 0.0235 0.74 0 0.0000 0.00 6 10.6 0.30 0 0.6865 3.88 5 5.63 125 0.0227 0.74 0 0.0000 0.00 8 12.2 0.33 0 0.6699 4.21 6 5.78 117 0.0255 0.82 0 0.0000 0.00 4 11.2 0.28 0 0.6251 3.25 7 6.28 133 0.0261 0.88 0 0.0000 0.00 5 13.1 0.30 1 0.8137 6.13 8 6.41 125 0.0271 0.82 0 0.0000 0.00 5 11.5 0.29 1 0.8094 5.29 9 6.48 124 0.0252 0.91 0 0.0000 0.00 9 12.8 0.34 0 0.7479 4.29 10 6.67 120 0.0269 1.00 0 0.0000 0.00 7 12.3 0.36 0 0.7691 4.26 11 6.76 132 0.0260 0.75 0 0.0000 0.00 8 13.9 0.35 0 0.5463 3.59 12 6.80 124 0.0285 0.88 0 0.0000 0.00 5 11.6 0.28 0 0.6958 3.17 13 6.82 139 0.0265 0.88 0 0.0000 0.00 9 13.8 0.33 0 0.6916 3.44 14 6.94 120 0.0287 0.90 0 0.0240 0.04 5 11.5 0.28 0 0.7930 4.31 15 7.08 131 0.0257 0.78 0 0.0000 0.00 11 14.3 0.33 0 0.5685 3.67 16 7.15 141 0.0281 0.90 0 0.0000 0.00 8 13.1 0.28 0 0.6583 2.97 17 7.29 134 0.0280 0.91 0 0.0000 0.00 9 12.9 0.31 0 0.6395 3.44 18 7.33 133 0.0260 0.83 0 0.0000 0.00 11 16.4 0.33 0 0.7485 2.90 19 7.57 117 0.0297 0.89 0 0.0000 0.00 8 12.0 0.31 1 0.7068 5.28 20 7.60 117 0.0285 0.90 0 0.0000 0.00 7 13.9 0.32 0 0.6113 3.43 Ave 6.49 125 0.0262 0.84 0 0.0012 0.00 7 12.4 0.31 0 0.6942 4.02 +/- 0.78 9 0.0020 0.07 0 0.0052 0.01 2 1.6 0.03 0 0.0816 0.85 Min 5.09 97 0.0224 0.74 0 0.0000 0.00 3 8.9 0.24 0 0.5463 2.90 Max 7.60 141 0.0297 1.00 0 0.0240 0.04 11 16.4 0.36 1 0.8144 6.13 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: 52 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, 2431 upper limits, 2431 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 2.1359 20 ******************** swapped 12 MET HB2 HB3 3.1752 20 -------------------- as input 12 MET HG2 HG3 3.3539 20 ******************** swapped 13 ILE HG12 HG13 5.2175 20 -------------------- as input 14 LEU HB2 HB3 1.3498 20 -------------------- as input 15 ILE HG12 HG13 0.7595 20 ******************** swapped 16 GLN HB2 HB3 0.9028 20 ******************** swapped 19 GLU HG2 HG3 3.9944 20 -------------------- as input 21 GLU HB2 HB3 3.3767 20 -------------------- as input 21 GLU HG2 HG3 2.1328 20 ******************** swapped 22 LEU HB2 HB3 1.0245 20 ******************** swapped 27 LYS HB2 HB3 0.2245 20 -------------------- as input 32 GLU HB2 HB3 1.1966 20 -------------------- as input 33 GLU HB2 HB3 4.4844 20 -------------------- as input 33 GLU HG2 HG3 1.0401 20 -------------------- as input 36 LYS HB2 HB3 0.8926 20 -------------------- as input 36 LYS HD2 HD3 1.9030 20 ******************** swapped 38 ARG HB2 HB3 3.3567 20 -------------------- as input 38 ARG HG2 HG3 1.1543 20 -------------------- as input 39 TYR HB2 HB3 2.5912 20 -------------------- as input 42 ILE HG12 HG13 0.5198 20 -------------------- as input 43 LEU HB2 HB3 0.2135 20 -------------------- as input 45 LYS HG2 HG3 0.5432 20 -------------------- as input 45 LYS HD2 HD3 0.7395 20 -------------------- as input 48 TYR HB2 HB3 2.0241 20 -------------------- as input 51 GLY HA2 HA3 0.3695 20 -------------------- as input 61 LYS HB2 HB3 0.4741 20 ******************** swapped 62 GLY HA2 HA3 0.2461 20 -------------------- as input 74 GLU HB2 HB3 1.1529 20 -------------------- as input 82 GLU HB2 HB3 0.8839 20 -------------------- as input 82 GLU HG2 HG3 1.3171 20 -------------------- as input 84 ILE HG12 HG13 1.4112 20 ******************** swapped 85 TYR HB2 HB3 0.5133 20 ******************** swapped 86 GLU HB2 HB3 0.8928 20 -------------------- as input 86 GLU HG2 HG3 2.5091 20 ******************** swapped 94 TYR HB2 HB3 1.9327 20 ******************** swapped 95 PHE HB2 HB3 0.7078 20 -------------------- as input 96 VAL QG1 QG2 38.1027 20 -------------------- as input 98 LYS HB2 HB3 0.3173 20 ******************** swapped 98 LYS HD2 HD3 1.2722 20 ******************** swapped 100 ILE HG12 HG13 0.2057 20 -------------------- as input 41 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 41 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: 2477 Distance restraint file "final.upl" written, 2474 upper limits, 2474 assignments. Distance bounds: All : 2477 100.0% Intraresidue, |i-j|=0 : 527 21.3% Sequential, |i-j|=1 : 572 23.1% Short-range, |i-j|<=1 : 1099 44.4% Medium-range, 1<|i-j|<5: 428 17.3% Long-range, |i-j|>=5 : 950 38.4% Limit -2.99 A : 141 5.7% Limit 3.00-3.99 A : 729 29.4% Limit 4.00-4.99 A : 818 33.0% Limit 5.00-5.99 A : 527 21.3% Limit 6.00- A : 262 10.6% 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. 41 stereospecific assignments defined. Distance restraint file "final.upl" read, 2474 upper limits, 2474 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 = 4.54681. Structure annealed in 17 s, f = 3.61664. Structure annealed in 17 s, f = 3.67761. Structure annealed in 17 s, f = 3.50546. Structure annealed in 17 s, f = 4.07111. Structure annealed in 17 s, f = 3.21002. Structure annealed in 17 s, f = 4.37033. Structure annealed in 17 s, f = 3.44139. Structure annealed in 17 s, f = 4.05453. Structure annealed in 17 s, f = 2.13848. Structure annealed in 17 s, f = 2.40486. Structure annealed in 17 s, f = 2.56260. Structure annealed in 17 s, f = 3.96279. Structure annealed in 17 s, f = 2.70358. Structure annealed in 17 s, f = 2.72189. Structure annealed in 17 s, f = 3.18182. Structure annealed in 17 s, f = 5.44844. Structure annealed in 17 s, f = 4.07694. Structure annealed in 17 s, f = 4.66721. Structure annealed in 17 s, f = 3.10228. Structure annealed in 17 s, f = 4.83561. Structure annealed in 17 s, f = 3.56366. Structure annealed in 17 s, f = 3.68009. Structure annealed in 17 s, f = 3.92836. Structure annealed in 17 s, f = 3.60241. Structure annealed in 17 s, f = 4.23101. Structure annealed in 17 s, f = 4.80147. Structure annealed in 17 s, f = 4.17365. Structure annealed in 17 s, f = 3.88483. Structure annealed in 17 s, f = 3.06435. Structure annealed in 17 s, f = 3.17758. Structure annealed in 17 s, f = 2.86782. Structure annealed in 17 s, f = 2.54594. Structure annealed in 17 s, f = 3.73516. Structure annealed in 17 s, f = 3.11810. Structure annealed in 17 s, f = 4.28153. Structure annealed in 17 s, f = 4.39067. Structure annealed in 17 s, f = 3.97659. Structure annealed in 17 s, f = 3.68980. Structure annealed in 17 s, f = 2.33127. Structure annealed in 17 s, f = 4.23751. Structure annealed in 17 s, f = 3.04558. Structure annealed in 17 s, f = 3.25086. Structure annealed in 17 s, f = 3.42786. Structure annealed in 17 s, f = 2.63519. Structure annealed in 17 s, f = 4.35323. Structure annealed in 17 s, f = 4.40029. Structure annealed in 17 s, f = 5.03558. Structure annealed in 17 s, f = 4.24956. Structure annealed in 17 s, f = 3.78070. Structure annealed in 17 s, f = 2.51592. Structure annealed in 19 s, f = 698.016. Structure annealed in 17 s, f = 2.65208. Structure annealed in 17 s, f = 3.33147. Structure annealed in 17 s, f = 3.89081. Structure annealed in 17 s, f = 2.19384. Structure annealed in 17 s, f = 3.04951. Structure annealed in 17 s, f = 2.40559. Structure annealed in 17 s, f = 3.38006. Structure annealed in 17 s, f = 4.18663. Structure annealed in 17 s, f = 4.46690. Structure annealed in 17 s, f = 2.17833. Structure annealed in 17 s, f = 4.23281. Structure annealed in 17 s, f = 3.94195. Structure annealed in 17 s, f = 5.24983. Structure annealed in 17 s, f = 19.7581. Structure annealed in 17 s, f = 3.97326. Structure annealed in 17 s, f = 4.16823. Structure annealed in 17 s, f = 2.51141. Structure annealed in 17 s, f = 3.29411. Structure annealed in 17 s, f = 23.8436. Structure annealed in 17 s, f = 3.20619. Structure annealed in 17 s, f = 5.45486. Structure annealed in 17 s, f = 2.86277. Structure annealed in 17 s, f = 3.96032. Structure annealed in 17 s, f = 2.62528. Structure annealed in 17 s, f = 2.09986. Structure annealed in 17 s, f = 3.64106. Structure annealed in 17 s, f = 4.91845. Structure annealed in 17 s, f = 2.33952. Structure annealed in 17 s, f = 6.20088. Structure annealed in 17 s, f = 3.33362. Structure annealed in 17 s, f = 2.15793. Structure annealed in 17 s, f = 3.31966. Structure annealed in 17 s, f = 5.27295. Structure annealed in 17 s, f = 3.76630. Structure annealed in 17 s, f = 21.9778. Structure annealed in 17 s, f = 2.59834. Structure annealed in 17 s, f = 3.09551. Structure annealed in 17 s, f = 3.98067. Structure annealed in 17 s, f = 5.71424. Structure annealed in 20 s, f = 734.483. Structure annealed in 17 s, f = 3.71476. Structure annealed in 17 s, f = 4.46818. Structure annealed in 17 s, f = 3.58667. Structure annealed in 17 s, f = 19.8831. Structure annealed in 17 s, f = 3.94302. Structure annealed in 17 s, f = 2.93132. Structure annealed in 17 s, f = 2.02714. Structure annealed in 18 s, f = 106.346. 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 2.03 76 0.0108 0.74 0 0.0000 0.00 2 7.0 0.24 0 0.3946 2.77 2 2.10 77 0.0115 0.74 0 0.0315 0.05 2 6.5 0.24 0 0.4076 3.03 3 2.14 72 0.0117 0.74 0 0.0496 0.09 2 6.6 0.24 0 0.3682 2.83 4 2.16 67 0.0119 0.74 0 0.0065 0.01 2 6.4 0.24 0 0.3812 2.88 5 2.18 74 0.0115 0.74 0 0.0226 0.04 2 7.0 0.24 0 0.3692 2.57 6 2.19 65 0.0120 0.74 0 0.0010 0.00 2 6.5 0.24 0 0.3307 2.53 7 2.33 70 0.0112 0.74 0 0.0014 0.00 4 7.1 0.25 0 0.4067 3.36 8 2.34 71 0.0126 0.75 0 0.0341 0.06 2 6.9 0.24 0 0.3430 2.68 9 2.40 88 0.0116 0.74 0 0.0061 0.01 3 7.8 0.25 0 0.4330 2.82 10 2.41 74 0.0126 0.74 0 0.0000 0.00 4 6.5 0.23 0 0.4914 4.11 11 2.51 83 0.0124 0.74 0 0.0088 0.01 2 8.6 0.28 0 0.4447 3.28 12 2.52 74 0.0135 0.74 0 0.0000 0.00 2 6.4 0.24 0 0.4484 3.73 13 2.55 88 0.0128 0.74 0 0.0079 0.01 4 7.2 0.24 0 0.3350 2.27 14 2.56 87 0.0115 0.74 0 0.0042 0.01 5 8.1 0.24 0 0.3345 2.44 15 2.60 87 0.0128 0.74 0 0.0000 0.00 4 7.6 0.24 0 0.3636 2.64 16 2.63 90 0.0117 0.75 0 0.0223 0.03 3 8.6 0.30 0 0.4395 2.94 17 2.64 66 0.0136 0.74 0 0.0123 0.02 3 6.5 0.27 0 0.5461 4.48 18 2.65 75 0.0127 0.74 0 0.0422 0.07 2 8.3 0.27 0 0.5614 4.50 19 2.70 92 0.0119 0.74 0 0.0138 0.02 4 8.6 0.24 0 0.3895 2.95 20 2.72 92 0.0120 0.74 0 0.0260 0.04 4 8.6 0.24 0 0.4093 2.67 Ave 2.42 78 0.0121 0.74 0 0.0145 0.02 3 7.3 0.25 0 0.4099 3.07 +/- 0.22 9 0.0007 0.00 0 0.0149 0.03 1 0.8 0.01 0 0.0638 0.64 Min 2.03 65 0.0108 0.74 0 0.0000 0.00 2 6.4 0.23 0 0.3307 2.27 Max 2.72 92 0.0136 0.75 0 0.0496 0.09 5 8.6 0.30 0 0.5614 4.50 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 75 25 0 0 2 73 27 0 0 3 68 31 1 0 4 77 23 0 0 5 70 30 0 0 6 78 22 0 0 7 76 24 0 0 8 72 28 0 0 9 76 24 0 0 10 69 31 0 0 11 72 28 0 0 12 69 31 0 0 13 73 26 1 0 14 71 29 0 0 15 73 27 0 0 16 73 27 0 0 17 69 31 0 0 18 70 30 0 0 19 74 26 0 0 20 72 27 1 0 all 72.5% 27.4% 0.1% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 50 s Total computation time: 537 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University