Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n012.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;n012.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR5537/cyana/calc18ali4abs.peaks d2o.prot noec.prot aliabs-cycle7.peaks final.aco noec_sw-final.prot aliabs-cycle7-ref.peaks final.ovw noec_sw.prot aliabs.peaks final.pdb noefold.prot ali.peaks finalstereo.cya noeonly.prot aronoe.peaks final.upl noe.prot atomsw.cya* getfil* noe.seq AUTO.cya* getsp* noe_sw.prot autorun.cya* hb1.cya overint.peaks bb.jpg hb2.cya pred1.tab bb.mml hb.awk pred2.tab BeSureToREADME hr55hb1.upl prot.seq cnoe1.peaks hr55hb2.upl rama.ps cnoe2.peaks hr55.rdc runcleanAli* cnoe4abs.peaks init.cya* runcleanAro* cnoeabs-cycle7.peaks logali runcleansim* cnoeabs-cycle7-ref.peaks logsim simc.peaks cnoeabs.peaks modali simnoemod.peaks cnoe.peaks modali1 simnoe.peaks cyana-mpi-software.e2214649 modpk* ssa.cya cyana-mpi-software.o2214649 modsim submit_cyana* cycle0.upl modsim1 talos1.aco cycle1.noa nnoe1.peaks talos2.aco cycle1.ovw nnoe2.peaks talos.aco cycle1.pdb nnoe4abs.peaks talos.tab cycle1.upl nnoeabs-cycle7.peaks test.bmrb cycle.aco nnoeabs-cycle7-ref.peaks unc.peaks d2oc-final.prot nnoeabs.peaks unn.peaks d2oc.prot nnoe.peaks upl_c2d.cya* d2oc_sw-final.prot noeall.prot upl_d2c.cya* d2oc_sw.prot noec-final.prot ___________________________________________________________________ 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HD2 HE1 HIS 4 HD2 HE1 HIS 5 H HD2 HE1 HIS 6 H HD2 HE1 HIS 7 H HD2 HE1 HIS 8 H HD2 HE1 SER 9 H HIS 10 H HE1 ASN 13 H GLY 14 H ALA 15 H ALA 16 H GLY 17 H THR 18 H LYS 19 H VAL 20 H LEU 22 H THR 25 H LYS 26 H GLN 27 H ALA 28 H SER 33 H ALA 34 H ASP 35 H LYS 36 H ILE 37 H SER 38 H LYS 39 H CYS 45 HG LEU 53 H ASN 59 H SER 60 H GLN 61 H LEU 62 H VAL 63 H ASP 64 H THR 65 H HIS 67 H HE1 CYS 73 HG TYR 76 H VAL 77 H ASP 78 H CYS 79 H HG GLN 82 H THR 83 H LYS 86 H PHE 87 H HZ PHE 89 H GLN 104 H SER 106 H SER 107 H ALA 108 H ALA 109 H GLY 111 H VAL 112 H GLY 114 H THR 115 H ASN 116 H VAL 118 H LEU 119 H ASN 120 H CYS 125 HG ARG 135 H 84 missing chemical shifts, completeness 88.6%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1851 0.000 0.000 0.295 0.007 1 0.030 2 2362 0.000 0.000 0.118 0.002 1 0.020 3 2362 0.000 0.001 2.628 0.054 1 0.400 Atom Residue Shift Median Deviation Peaks N ARG 84 120.079 120.079 2.628 20 H ARG 84 8.993 8.997 0.118 24 HB3 LEU 123 1.859 1.875 0.295 3 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 11202 2 -0.118 H ARG 84 11202 3 2.628 N ARG 84 11570 1 -0.295 HB3 LEU 123 3 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4247 0.000 0.000 0.016 0.001 0 0.030 2 6026 0.000 0.000 0.016 0.001 0 0.020 3 6026 0.000 0.000 0.001 0.000 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atom Shift Dev Mean +/- Minimum Maximum CA PRO 81 40.662 16.20 62.85 1.37 59.50 66.30 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3533 0.000 0.000 0.118 0.003 3 0.030 2 5601 0.000 0.000 0.195 0.008 16 0.020 3 5601 0.000 0.000 0.173 0.007 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 PRO 81 2.139 2.252 0.195 19 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11257 2 0.113 HB2 PRO 81 11258 1 0.118 HB2 PRO 81 11259 1 0.111 HB2 PRO 81 11259 2 0.113 HB2 PRO 81 11260 2 0.113 HB2 PRO 81 11261 2 0.113 HB2 PRO 81 11264 2 0.113 HB2 PRO 81 11265 2 0.113 HB2 PRO 81 11266 2 0.113 HB2 PRO 81 11270 1 0.111 HB2 PRO 81 11270 2 -0.195 HB2 PRO 81 11272 2 0.113 HB2 PRO 81 11274 2 -0.195 HB2 PRO 81 11275 2 -0.195 HB2 PRO 81 11276 2 -0.195 HB2 PRO 81 11277 2 -0.195 HB2 PRO 81 11278 2 -0.195 HB2 PRO 81 11279 2 -0.195 HB2 PRO 81 11281 2 0.113 HB2 PRO 81 19 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. CB CG CB-CG Ptrans Pcis Result PRO 56: 29.23 27.58 1.66 1.000 0.000 trans PRO 58: 32.16 27.78 4.38 1.000 0.000 trans PRO 81: 32.59 27.30 5.29 0.997 0.003 trans PRO 113: 31.81 27.46 4.34 1.000 0.000 trans PRO 117: 32.10 27.30 4.80 0.999 0.001 trans =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle1.upl" read, 4043 upper limits, 12730 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12105 upper limits added, 390/315 at lower/upper bound, average 4.11 A. 5261 duplicate distance restraints deleted. 2254 of 6844 distance restraints, 4111 of 14196 assignments selected. 2220 restraints: 0 unchanged, 2220 combined, 0 deleted. 6810 of 6810 distance restraints, 18183 of 18183 assignments selected. 1485 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5325 upper limits, 15128 assignments. Distance bounds: All : 5325 100.0% Intraresidue, |i-j|=0 : 1102 20.7% Sequential, |i-j|=1 : 1329 25.0% Short-range, |i-j|<=1 : 2431 45.7% Medium-range, 1<|i-j|<5: 1640 30.8% Long-range, |i-j|>=5 : 1254 23.5% Limit -2.99 A : 427 8.0% Limit 3.00-3.99 A : 2456 46.1% Limit 4.00-4.99 A : 1829 34.3% Limit 5.00-5.99 A : 452 8.5% Limit 6.00- A : 159 3.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle2.upl" read, 5325 upper limits, 15128 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 39 s, f = 114.669. Structure annealed in 38 s, f = 110.423. Structure annealed in 35 s, f = 108.084. Structure annealed in 38 s, f = 112.007. Structure annealed in 38 s, f = 114.015. Structure annealed in 38 s, f = 111.133. Structure annealed in 39 s, f = 114.706. Structure annealed in 39 s, f = 118.160. Structure annealed in 39 s, f = 121.047. Structure annealed in 39 s, f = 112.966. Structure annealed in 39 s, f = 116.438. Structure annealed in 39 s, f = 115.531. Structure annealed in 39 s, f = 111.068. Structure annealed in 39 s, f = 116.873. Structure annealed in 39 s, f = 115.574. Structure annealed in 39 s, f = 106.874. Structure annealed in 39 s, f = 112.364. Structure annealed in 38 s, f = 117.771. Structure annealed in 38 s, f = 110.992. Structure annealed in 39 s, f = 109.169. Structure annealed in 39 s, f = 130.711. Structure annealed in 39 s, f = 113.761. Structure annealed in 39 s, f = 114.359. Structure annealed in 38 s, f = 110.215. Structure annealed in 39 s, f = 118.875. Structure annealed in 39 s, f = 116.835. Structure annealed in 39 s, f = 115.283. Structure annealed in 39 s, f = 115.321. Structure annealed in 39 s, f = 113.699. Structure annealed in 39 s, f = 116.543. Structure annealed in 39 s, f = 123.188. Structure annealed in 39 s, f = 116.313. Structure annealed in 39 s, f = 119.797. Structure annealed in 39 s, f = 112.406. Structure annealed in 39 s, f = 112.066. Structure annealed in 38 s, f = 113.840. Structure annealed in 39 s, f = 112.151. Structure annealed in 39 s, f = 109.476. Structure annealed in 39 s, f = 119.358. Structure annealed in 38 s, f = 116.286. Structure annealed in 38 s, f = 108.986. Structure annealed in 39 s, f = 119.148. Structure annealed in 39 s, f = 111.219. Structure annealed in 39 s, f = 117.253. Structure annealed in 39 s, f = 108.795. Structure annealed in 39 s, f = 108.319. Structure annealed in 39 s, f = 115.348. Structure annealed in 39 s, f = 109.283. Structure annealed in 39 s, f = 111.712. Structure annealed in 39 s, f = 115.419. Structure annealed in 39 s, f = 113.291. Structure annealed in 39 s, f = 117.674. Structure annealed in 38 s, f = 113.480. Structure annealed in 39 s, f = 115.051. Structure annealed in 39 s, f = 118.035. Structure annealed in 38 s, f = 112.486. Structure annealed in 38 s, f = 112.884. Structure annealed in 38 s, f = 114.360. Structure annealed in 39 s, f = 118.484. Structure annealed in 38 s, f = 112.750. Structure annealed in 38 s, f = 117.831. Structure annealed in 38 s, f = 113.734. Structure annealed in 36 s, f = 111.921. Structure annealed in 39 s, f = 113.076. Structure annealed in 38 s, f = 119.682. Structure annealed in 39 s, f = 114.876. Structure annealed in 38 s, f = 115.029. Structure annealed in 38 s, f = 112.735. Structure annealed in 36 s, f = 112.738. Structure annealed in 39 s, f = 112.213. Structure annealed in 38 s, f = 111.965. Structure annealed in 38 s, f = 111.895. Structure annealed in 36 s, f = 110.873. Structure annealed in 38 s, f = 113.493. Structure annealed in 39 s, f = 110.711. Structure annealed in 36 s, f = 115.913. Structure annealed in 39 s, f = 119.862. Structure annealed in 35 s, f = 112.000. Structure annealed in 39 s, f = 120.702. Structure annealed in 37 s, f = 113.332. Structure annealed in 38 s, f = 109.864. Structure annealed in 36 s, f = 110.982. Structure annealed in 36 s, f = 114.779. Structure annealed in 39 s, f = 108.517. Structure annealed in 38 s, f = 119.180. Structure annealed in 38 s, f = 112.503. Structure annealed in 36 s, f = 110.368. Structure annealed in 39 s, f = 117.918. Structure annealed in 38 s, f = 117.868. Structure annealed in 39 s, f = 112.056. Structure annealed in 36 s, f = 122.695. Structure annealed in 36 s, f = 114.389. Structure annealed in 38 s, f = 114.670. Structure annealed in 39 s, f = 113.506. Structure annealed in 38 s, f = 113.865. Structure annealed in 38 s, f = 118.954. Structure annealed in 38 s, f = 114.177. Structure annealed in 39 s, f = 112.208. Structure annealed in 36 s, f = 115.950. Structure annealed in 38 s, f = 110.980. 100 structures finished in 82 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 106.87 18 0.0512 1.74 46 45.6 0.41 11 3.2857 26.12 2 108.08 17 0.0520 1.64 45 43.1 0.47 17 2.8184 14.30 3 108.32 18 0.0513 1.57 46 48.1 0.37 15 3.4500 19.99 4 108.52 19 0.0524 1.73 36 39.7 0.43 17 3.0355 21.81 5 108.79 19 0.0518 1.72 45 46.4 0.39 17 3.1505 20.17 6 108.99 19 0.0523 1.52 38 42.6 0.48 11 2.6056 13.85 7 109.17 18 0.0523 1.53 36 43.8 0.43 12 2.6605 14.47 8 109.28 20 0.0516 1.73 42 48.7 0.47 15 3.1016 22.56 9 109.48 21 0.0519 1.63 53 47.5 0.59 10 2.4904 12.81 10 109.86 16 0.0523 1.73 41 43.6 0.41 18 3.2512 19.62 11 110.21 19 0.0525 1.53 41 43.7 0.44 10 2.5853 19.20 12 110.37 16 0.0524 1.72 38 45.3 0.39 11 2.8633 18.18 13 110.42 21 0.0521 1.48 48 48.6 0.44 13 2.4433 9.86 14 110.71 23 0.0528 1.49 40 43.2 0.47 11 2.0873 7.91 15 110.87 20 0.0525 1.62 46 45.2 0.59 14 2.4786 12.70 16 110.98 14 0.0524 1.74 44 43.9 0.42 16 3.4049 27.12 17 110.98 20 0.0526 1.51 39 44.0 0.44 16 2.7245 18.40 18 110.99 18 0.0529 1.61 41 45.5 0.46 10 2.1912 12.72 19 111.07 20 0.0525 1.70 43 45.3 0.47 14 2.8144 14.90 20 111.13 18 0.0520 1.63 50 48.4 0.45 16 3.3887 20.82 Ave 109.76 19 0.0522 1.63 43 45.1 0.45 14 2.8415 17.38 +/- 1.19 2 0.0004 0.09 4 2.3 0.05 3 0.3955 5.01 Min 106.87 14 0.0512 1.48 36 39.7 0.37 10 2.0873 7.91 Max 111.13 23 0.0529 1.74 53 48.7 0.59 18 3.4500 27.12 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 513 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle2.upl" read, 5325 upper limits, 15128 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11997 upper limits added, 390/311 at lower/upper bound, average 4.10 A. 5792 duplicate distance restraints deleted. 1304 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4901 upper limits, 8885 assignments. Distance bounds: All : 4901 100.0% Intraresidue, |i-j|=0 : 1114 22.7% Sequential, |i-j|=1 : 1245 25.4% Short-range, |i-j|<=1 : 2359 48.1% Medium-range, 1<|i-j|<5: 1421 29.0% Long-range, |i-j|>=5 : 1121 22.9% Limit -2.99 A : 374 7.6% Limit 3.00-3.99 A : 1652 33.7% Limit 4.00-4.99 A : 1708 34.9% Limit 5.00-5.99 A : 820 16.7% Limit 6.00- A : 344 7.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle3.upl" read, 4901 upper limits, 8885 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 28 s, f = 187.317. Structure annealed in 28 s, f = 209.942. Structure annealed in 27 s, f = 194.481. Structure annealed in 27 s, f = 194.401. Structure annealed in 28 s, f = 181.890. Structure annealed in 28 s, f = 187.869. Structure annealed in 27 s, f = 182.266. Structure annealed in 27 s, f = 182.369. Structure annealed in 28 s, f = 188.707. Structure annealed in 27 s, f = 210.181. Structure annealed in 27 s, f = 190.041. Structure annealed in 27 s, f = 191.940. Structure annealed in 28 s, f = 183.064. Structure annealed in 27 s, f = 192.108. Structure annealed in 28 s, f = 193.577. Structure annealed in 27 s, f = 178.903. Structure annealed in 27 s, f = 199.064. Structure annealed in 27 s, f = 184.370. Structure annealed in 28 s, f = 183.589. Structure annealed in 28 s, f = 192.017. Structure annealed in 28 s, f = 185.738. Structure annealed in 28 s, f = 199.514. Structure annealed in 27 s, f = 354.180. Structure annealed in 28 s, f = 195.831. Structure annealed in 27 s, f = 190.735. Structure annealed in 27 s, f = 203.864. Structure annealed in 27 s, f = 197.795. Structure annealed in 28 s, f = 204.427. Structure annealed in 27 s, f = 185.530. Structure annealed in 27 s, f = 186.605. Structure annealed in 28 s, f = 196.400. Structure annealed in 28 s, f = 180.083. Structure annealed in 27 s, f = 184.359. Structure annealed in 27 s, f = 188.834. Structure annealed in 28 s, f = 192.951. Structure annealed in 28 s, f = 182.603. Structure annealed in 28 s, f = 186.633. Structure annealed in 28 s, f = 187.685. Structure annealed in 27 s, f = 180.162. Structure annealed in 28 s, f = 197.511. Structure annealed in 27 s, f = 182.876. Structure annealed in 27 s, f = 185.136. Structure annealed in 27 s, f = 182.604. Structure annealed in 27 s, f = 194.084. Structure annealed in 28 s, f = 238.391. Structure annealed in 27 s, f = 176.660. Structure annealed in 27 s, f = 179.667. Structure annealed in 28 s, f = 198.290. Structure annealed in 27 s, f = 191.717. Structure annealed in 27 s, f = 176.997. Structure annealed in 28 s, f = 199.059. Structure annealed in 27 s, f = 185.711. Structure annealed in 27 s, f = 213.701. Structure annealed in 27 s, f = 212.667. Structure annealed in 28 s, f = 217.937. Structure annealed in 28 s, f = 289.559. Structure annealed in 27 s, f = 183.704. Structure annealed in 27 s, f = 196.888. Structure annealed in 27 s, f = 206.576. Structure annealed in 27 s, f = 187.271. Structure annealed in 27 s, f = 212.697. Structure annealed in 27 s, f = 213.735. Structure annealed in 28 s, f = 197.890. Structure annealed in 28 s, f = 203.465. Structure annealed in 27 s, f = 208.516. Structure annealed in 28 s, f = 188.497. Structure annealed in 27 s, f = 178.508. Structure annealed in 27 s, f = 194.058. Structure annealed in 27 s, f = 183.534. Structure annealed in 28 s, f = 225.018. Structure annealed in 27 s, f = 193.851. Structure annealed in 27 s, f = 190.477. Structure annealed in 28 s, f = 183.016. Structure annealed in 27 s, f = 188.329. Structure annealed in 27 s, f = 209.711. Structure annealed in 27 s, f = 190.992. Structure annealed in 28 s, f = 206.863. Structure annealed in 28 s, f = 201.065. Structure annealed in 28 s, f = 198.961. Structure annealed in 27 s, f = 197.456. Structure annealed in 27 s, f = 189.888. Structure annealed in 26 s, f = 186.827. Structure annealed in 27 s, f = 189.985. Structure annealed in 27 s, f = 183.330. Structure annealed in 27 s, f = 181.130. Structure annealed in 27 s, f = 211.081. Structure annealed in 27 s, f = 189.195. Structure annealed in 28 s, f = 221.145. Structure annealed in 27 s, f = 196.382. Structure annealed in 27 s, f = 183.606. Structure annealed in 27 s, f = 211.337. Structure annealed in 28 s, f = 248.434. Structure annealed in 27 s, f = 192.451. Structure annealed in 27 s, f = 187.810. Structure annealed in 27 s, f = 210.564. Structure annealed in 28 s, f = 205.706. Structure annealed in 28 s, f = 183.773. Structure annealed in 27 s, f = 182.215. Structure annealed in 27 s, f = 217.010. Structure annealed in 27 s, f = 181.027. 100 structures finished in 60 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 176.66 115 0.0892 1.51 103 72.5 0.55 24 4.6985 28.82 2 176.99 125 0.0911 1.53 80 64.2 0.48 16 3.8008 22.15 3 178.49 117 0.0910 1.47 89 68.1 0.48 20 3.6309 16.80 4 178.90 129 0.0917 1.75 88 69.0 0.44 16 3.5278 21.51 5 179.67 118 0.0905 1.41 99 71.7 0.50 18 4.1605 24.18 6 180.08 117 0.0907 1.49 115 71.9 0.54 20 4.1811 25.62 7 181.03 127 0.0920 1.73 94 69.1 0.47 16 3.3669 23.63 8 181.88 125 0.0913 1.58 104 72.1 0.53 21 3.9578 21.77 9 181.89 128 0.0911 1.62 106 75.2 0.49 16 3.5755 20.25 10 182.21 132 0.0917 1.62 97 72.8 0.43 17 3.7462 17.99 11 182.25 126 0.0909 1.52 97 74.6 0.49 21 4.8155 29.01 12 182.27 130 0.0918 1.67 95 72.4 0.51 16 3.6099 22.45 13 182.60 131 0.0923 2.05 93 70.2 0.53 20 3.5534 18.18 14 182.60 133 0.0921 1.52 97 71.8 0.44 17 3.5652 19.89 15 182.88 123 0.0917 1.60 89 71.8 0.56 18 3.5762 17.74 16 183.02 136 0.0925 1.78 93 70.1 0.53 18 3.6596 18.20 17 183.33 133 0.0916 1.67 93 71.8 0.53 21 4.5944 29.96 18 183.40 137 0.0926 1.69 93 72.7 0.51 17 3.1825 14.65 19 183.59 134 0.0922 1.70 93 73.2 0.51 15 3.1170 15.11 20 183.70 131 0.0925 2.00 90 69.6 0.48 18 3.5723 16.11 Ave 181.37 127 0.0915 1.65 95 71.2 0.50 18 3.7946 21.20 +/- 2.12 6 0.0008 0.16 7 2.4 0.04 2 0.4601 4.48 Min 176.66 115 0.0892 1.41 80 64.2 0.43 15 3.1170 14.65 Max 183.70 137 0.0926 2.05 115 75.2 0.56 24 4.8155 29.96 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 396 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle3.upl" read, 4901 upper limits, 8885 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12011 upper limits added, 299/324 at lower/upper bound, average 4.19 A. 5994 duplicate distance restraints deleted. 1291 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4726 upper limits, 8200 assignments. Distance bounds: All : 4726 100.0% Intraresidue, |i-j|=0 : 1040 22.0% Sequential, |i-j|=1 : 1195 25.3% Short-range, |i-j|<=1 : 2235 47.3% Medium-range, 1<|i-j|<5: 1359 28.8% Long-range, |i-j|>=5 : 1132 24.0% Limit -2.99 A : 271 5.7% Limit 3.00-3.99 A : 1363 28.8% Limit 4.00-4.99 A : 1656 35.0% Limit 5.00-5.99 A : 1007 21.3% Limit 6.00- A : 427 9.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle4.upl" read, 4726 upper limits, 8200 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 25 s, f = 18.6503. Structure annealed in 25 s, f = 13.6876. Structure annealed in 25 s, f = 18.6394. Structure annealed in 25 s, f = 19.7143. Structure annealed in 25 s, f = 17.7034. Structure annealed in 25 s, f = 13.4527. Structure annealed in 25 s, f = 32.5727. Structure annealed in 25 s, f = 19.7368. Structure annealed in 25 s, f = 14.3613. Structure annealed in 25 s, f = 23.9121. Structure annealed in 25 s, f = 15.6404. Structure annealed in 25 s, f = 14.6339. Structure annealed in 25 s, f = 17.8558. Structure annealed in 25 s, f = 23.2514. Structure annealed in 25 s, f = 16.1127. Structure annealed in 25 s, f = 18.5158. Structure annealed in 26 s, f = 39.1988. Structure annealed in 25 s, f = 17.4336. Structure annealed in 25 s, f = 16.0550. Structure annealed in 25 s, f = 12.6204. Structure annealed in 25 s, f = 14.7783. Structure annealed in 25 s, f = 14.9664. Structure annealed in 25 s, f = 22.1189. Structure annealed in 25 s, f = 12.8529. Structure annealed in 25 s, f = 21.7946. Structure annealed in 25 s, f = 14.3459. Structure annealed in 25 s, f = 16.8582. Structure annealed in 25 s, f = 17.3201. Structure annealed in 25 s, f = 19.7146. Structure annealed in 25 s, f = 18.9140. Structure annealed in 25 s, f = 17.1713. Structure annealed in 25 s, f = 17.0348. Structure annealed in 25 s, f = 18.0281. Structure annealed in 26 s, f = 23.4897. Structure annealed in 25 s, f = 13.2388. Structure annealed in 25 s, f = 19.2691. Structure annealed in 25 s, f = 18.0241. Structure annealed in 25 s, f = 21.2661. Structure annealed in 25 s, f = 15.4648. Structure annealed in 25 s, f = 24.4316. Structure annealed in 25 s, f = 29.3821. Structure annealed in 25 s, f = 15.0586. Structure annealed in 25 s, f = 13.6272. Structure annealed in 25 s, f = 18.1740. Structure annealed in 25 s, f = 20.7626. Structure annealed in 25 s, f = 17.6877. Structure annealed in 25 s, f = 20.3367. Structure annealed in 25 s, f = 14.7279. Structure annealed in 25 s, f = 20.8817. Structure annealed in 25 s, f = 19.3332. Structure annealed in 25 s, f = 18.9969. Structure annealed in 25 s, f = 16.3009. Structure annealed in 25 s, f = 18.5014. Structure annealed in 25 s, f = 19.3227. Structure annealed in 25 s, f = 22.5754. Structure annealed in 25 s, f = 18.2979. Structure annealed in 25 s, f = 23.6618. Structure annealed in 25 s, f = 32.6560. Structure annealed in 25 s, f = 17.0173. Structure annealed in 25 s, f = 18.1518. Structure annealed in 25 s, f = 15.6402. Structure annealed in 25 s, f = 20.8228. Structure annealed in 25 s, f = 13.6447. Structure annealed in 25 s, f = 17.0371. Structure annealed in 25 s, f = 19.3012. Structure annealed in 25 s, f = 25.0365. Structure annealed in 25 s, f = 18.4377. Structure annealed in 25 s, f = 19.2173. Structure annealed in 25 s, f = 13.3417. Structure annealed in 25 s, f = 15.5020. Structure annealed in 25 s, f = 13.3250. Structure annealed in 25 s, f = 16.6009. Structure annealed in 25 s, f = 13.9174. Structure annealed in 25 s, f = 17.5155. Structure annealed in 25 s, f = 15.7882. Structure annealed in 25 s, f = 15.7636. Structure annealed in 25 s, f = 18.5301. Structure annealed in 25 s, f = 18.4948. Structure annealed in 25 s, f = 14.6325. Structure annealed in 25 s, f = 14.4911. Structure annealed in 25 s, f = 15.8549. Structure annealed in 25 s, f = 15.9697. Structure annealed in 25 s, f = 89.0404. Structure annealed in 25 s, f = 15.7975. Structure annealed in 25 s, f = 14.2626. Structure annealed in 25 s, f = 17.2736. Structure annealed in 25 s, f = 18.8230. Structure annealed in 25 s, f = 19.0336. Structure annealed in 25 s, f = 20.1036. Structure annealed in 25 s, f = 14.4201. Structure annealed in 25 s, f = 16.7463. Structure annealed in 25 s, f = 18.0757. Structure annealed in 25 s, f = 13.4493. Structure annealed in 25 s, f = 17.8296. Structure annealed in 25 s, f = 26.8156. Structure annealed in 25 s, f = 15.9294. Structure annealed in 25 s, f = 17.1839. Structure annealed in 25 s, f = 17.5338. Structure annealed in 25 s, f = 15.3234. Structure annealed in 25 s, f = 22.1879. 100 structures finished in 56 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.62 19 0.0205 0.82 11 21.9 0.31 6 1.7362 10.89 2 12.85 17 0.0218 0.80 10 21.1 0.31 4 1.5275 11.48 3 13.24 19 0.0219 0.85 15 20.6 0.31 5 1.7682 11.77 4 13.33 18 0.0219 0.96 11 20.5 0.37 5 1.6997 10.45 5 13.34 17 0.0216 1.12 14 21.2 0.33 5 1.6597 9.02 6 13.45 16 0.0218 0.88 14 21.8 0.31 5 1.6319 11.25 7 13.45 21 0.0216 0.71 12 22.4 0.34 5 1.8207 12.41 8 13.63 20 0.0219 0.82 9 22.4 0.34 7 1.7488 12.36 9 13.64 13 0.0207 0.80 21 23.7 0.29 5 1.9228 11.38 10 13.69 19 0.0228 1.16 14 19.4 0.31 5 1.7687 10.51 11 13.92 18 0.0213 0.84 14 22.4 0.42 7 1.8911 10.72 12 14.26 18 0.0227 0.95 13 22.1 0.31 5 1.7071 10.10 13 14.35 22 0.0230 0.75 10 21.9 0.32 3 1.4060 9.94 14 14.36 23 0.0234 0.84 11 21.1 0.33 5 1.6658 10.67 15 14.42 20 0.0225 0.88 14 22.7 0.31 5 1.8229 10.70 16 14.49 22 0.0220 0.80 13 24.1 0.40 5 1.7277 10.60 17 14.63 18 0.0230 0.78 13 22.5 0.31 5 1.7732 12.71 18 14.63 17 0.0220 0.75 13 24.4 0.34 7 1.8425 11.80 19 14.73 19 0.0223 0.77 13 24.9 0.32 8 1.7495 9.83 20 14.78 19 0.0229 0.79 14 23.1 0.30 6 1.9623 12.00 Ave 13.89 19 0.0221 0.85 13 22.2 0.33 5 1.7416 11.03 +/- 0.64 2 0.0007 0.11 2 1.3 0.03 1 0.1256 0.94 Min 12.62 13 0.0205 0.71 9 19.4 0.29 3 1.4060 9.02 Max 14.78 23 0.0234 1.16 21 24.9 0.42 8 1.9623 12.71 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 306 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle4.upl" read, 4726 upper limits, 8200 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11955 upper limits added, 269/322 at lower/upper bound, average 4.20 A. 6249 duplicate distance restraints deleted. 1218 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4488 upper limits, 7112 assignments. Distance bounds: All : 4488 100.0% Intraresidue, |i-j|=0 : 1040 23.2% Sequential, |i-j|=1 : 1136 25.3% Short-range, |i-j|<=1 : 2176 48.5% Medium-range, 1<|i-j|<5: 1284 28.6% Long-range, |i-j|>=5 : 1028 22.9% Limit -2.99 A : 269 6.0% Limit 3.00-3.99 A : 1287 28.7% Limit 4.00-4.99 A : 1538 34.3% Limit 5.00-5.99 A : 955 21.3% Limit 6.00- A : 437 9.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle5.upl" read, 4488 upper limits, 7112 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 24 s, f = 127.287. Structure annealed in 23 s, f = 7.99629. Structure annealed in 23 s, f = 11.3281. Structure annealed in 23 s, f = 16.4767. Structure annealed in 24 s, f = 9.90694. Structure annealed in 23 s, f = 7.64642. Structure annealed in 23 s, f = 7.60941. Structure annealed in 23 s, f = 8.47615. Structure annealed in 23 s, f = 10.9641. Structure annealed in 23 s, f = 8.43766. Structure annealed in 23 s, f = 6.50331. Structure annealed in 23 s, f = 6.91219. Structure annealed in 23 s, f = 4.99658. Structure annealed in 23 s, f = 5.65066. Structure annealed in 23 s, f = 6.29976. Structure annealed in 23 s, f = 10.0326. Structure annealed in 23 s, f = 8.47320. Structure annealed in 24 s, f = 8.38467. Structure annealed in 23 s, f = 11.8908. Structure annealed in 23 s, f = 8.15271. Structure annealed in 23 s, f = 17.7202. Structure annealed in 23 s, f = 7.58495. Structure annealed in 24 s, f = 12.1551. Structure annealed in 24 s, f = 29.1847. Structure annealed in 23 s, f = 8.57980. Structure annealed in 23 s, f = 8.86024. Structure annealed in 23 s, f = 8.94260. Structure annealed in 23 s, f = 7.25116. Structure annealed in 23 s, f = 12.6394. Structure annealed in 24 s, f = 11.5806. Structure annealed in 23 s, f = 10.6270. Structure annealed in 23 s, f = 9.10423. Structure annealed in 23 s, f = 7.80443. Structure annealed in 23 s, f = 12.8391. Structure annealed in 23 s, f = 9.43870. Structure annealed in 24 s, f = 10.6630. Structure annealed in 23 s, f = 9.89544. Structure annealed in 23 s, f = 7.35444. Structure annealed in 24 s, f = 9.80864. Structure annealed in 23 s, f = 16.0269. Structure annealed in 23 s, f = 9.48066. Structure annealed in 23 s, f = 7.34515. Structure annealed in 23 s, f = 7.94439. Structure annealed in 23 s, f = 13.9914. Structure annealed in 23 s, f = 5.92155. Structure annealed in 23 s, f = 9.53517. Structure annealed in 23 s, f = 10.1321. Structure annealed in 23 s, f = 10.4141. Structure annealed in 23 s, f = 6.81288. Structure annealed in 23 s, f = 10.0116. Structure annealed in 23 s, f = 8.37995. Structure annealed in 24 s, f = 7.62179. Structure annealed in 24 s, f = 16.5489. Structure annealed in 23 s, f = 8.14005. Structure annealed in 23 s, f = 8.89912. Structure annealed in 23 s, f = 10.8018. Structure annealed in 23 s, f = 6.83691. Structure annealed in 23 s, f = 13.6026. Structure annealed in 23 s, f = 11.4212. Structure annealed in 23 s, f = 10.1370. Structure annealed in 23 s, f = 14.8741. Structure annealed in 23 s, f = 9.52216. Structure annealed in 24 s, f = 15.2348. Structure annealed in 23 s, f = 15.4196. Structure annealed in 23 s, f = 6.33013. Structure annealed in 23 s, f = 7.38404. Structure annealed in 23 s, f = 10.8080. Structure annealed in 23 s, f = 10.3637. Structure annealed in 23 s, f = 11.1386. Structure annealed in 23 s, f = 10.1224. Structure annealed in 23 s, f = 4.54346. Structure annealed in 23 s, f = 10.6456. Structure annealed in 23 s, f = 11.6344. Structure annealed in 23 s, f = 11.5676. Structure annealed in 23 s, f = 8.05560. Structure annealed in 23 s, f = 7.82249. Structure annealed in 23 s, f = 8.31100. Structure annealed in 23 s, f = 7.31293. Structure annealed in 23 s, f = 13.5847. Structure annealed in 23 s, f = 10.9575. Structure annealed in 23 s, f = 8.45885. Structure annealed in 23 s, f = 11.0963. Structure annealed in 23 s, f = 12.9333. Structure annealed in 23 s, f = 9.92018. Structure annealed in 23 s, f = 10.2832. Structure annealed in 23 s, f = 12.8182. Structure annealed in 23 s, f = 11.1197. Structure annealed in 23 s, f = 9.84405. Structure annealed in 23 s, f = 13.7377. Structure annealed in 23 s, f = 5.74433. Structure annealed in 23 s, f = 5.35811. Structure annealed in 24 s, f = 8.53188. Structure annealed in 23 s, f = 8.27416. Structure annealed in 23 s, f = 6.94657. Structure annealed in 23 s, f = 10.7155. Structure annealed in 23 s, f = 8.44645. Structure annealed in 23 s, f = 6.50071. Structure annealed in 23 s, f = 6.10151. Structure annealed in 23 s, f = 5.81956. Structure annealed in 23 s, f = 7.42294. 100 structures finished in 53 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.54 28 0.0112 0.69 5 12.3 0.30 3 1.0320 6.56 2 5.00 36 0.0119 0.66 6 13.6 0.30 4 1.1907 6.98 3 5.36 36 0.0130 0.76 8 12.5 0.29 3 1.1518 8.09 4 5.65 22 0.0136 1.00 10 12.3 0.32 3 1.1611 9.39 5 5.74 42 0.0126 0.64 9 14.9 0.30 4 1.3341 9.04 6 5.82 39 0.0147 1.03 7 12.2 0.31 3 1.1099 8.21 7 5.92 41 0.0129 0.69 8 14.9 0.30 4 1.2804 8.59 8 6.10 40 0.0143 0.76 7 12.8 0.30 2 1.0417 8.12 9 6.30 24 0.0143 0.99 10 14.5 0.30 3 1.0382 6.44 10 6.33 36 0.0146 1.00 10 14.0 0.31 3 1.0903 7.23 11 6.50 22 0.0138 0.93 11 12.7 0.39 4 1.4351 11.85 12 6.50 29 0.0150 1.12 10 13.6 0.30 2 1.0488 7.75 13 6.81 29 0.0149 0.97 12 14.8 0.32 3 1.0869 6.52 14 6.84 43 0.0147 0.82 10 14.5 0.45 2 0.8632 7.02 15 6.91 35 0.0172 1.17 6 11.6 0.30 4 1.1766 9.60 16 6.95 46 0.0148 0.87 11 15.1 0.42 3 1.0787 7.02 17 7.25 42 0.0159 0.89 9 14.3 0.36 3 1.2383 10.01 18 7.31 51 0.0167 1.13 7 14.6 0.30 4 1.1225 6.67 19 7.35 38 0.0156 0.95 10 15.5 0.31 4 1.2362 7.76 20 7.35 36 0.0162 0.99 13 14.3 0.30 4 1.2987 7.33 Ave 6.33 36 0.0144 0.90 9 13.8 0.32 3 1.1508 8.01 +/- 0.79 8 0.0015 0.16 2 1.1 0.04 1 0.1260 1.37 Min 4.54 22 0.0112 0.64 5 11.6 0.29 2 0.8632 6.44 Max 7.35 51 0.0172 1.17 13 15.5 0.45 4 1.4351 11.85 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 235 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4488 upper limits, 7112 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11922 upper limits added, 325/324 at lower/upper bound, average 4.19 A. 6376 duplicate distance restraints deleted. 1183 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4363 upper limits, 6555 assignments. Distance bounds: All : 4363 100.0% Intraresidue, |i-j|=0 : 1035 23.7% Sequential, |i-j|=1 : 1096 25.1% Short-range, |i-j|<=1 : 2131 48.8% Medium-range, 1<|i-j|<5: 1249 28.6% Long-range, |i-j|>=5 : 983 22.5% Limit -2.99 A : 273 6.3% Limit 3.00-3.99 A : 1259 28.9% Limit 4.00-4.99 A : 1447 33.2% Limit 5.00-5.99 A : 956 21.9% Limit 6.00- A : 426 9.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle6.upl" read, 4363 upper limits, 6555 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 22 s, f = 3.29580. Structure annealed in 22 s, f = 6.89797. Structure annealed in 22 s, f = 6.31927. Structure annealed in 22 s, f = 5.44073. Structure annealed in 22 s, f = 4.62621. Structure annealed in 22 s, f = 7.93754. Structure annealed in 23 s, f = 5.02258. Structure annealed in 23 s, f = 14.8917. Structure annealed in 23 s, f = 10.8499. Structure annealed in 22 s, f = 21.8304. Structure annealed in 22 s, f = 6.44723. Structure annealed in 23 s, f = 11.7045. Structure annealed in 23 s, f = 24.9907. Structure annealed in 22 s, f = 11.1315. Structure annealed in 22 s, f = 5.77785. Structure annealed in 23 s, f = 7.83389. Structure annealed in 23 s, f = 8.09396. Structure annealed in 22 s, f = 5.07797. Structure annealed in 22 s, f = 3.18329. Structure annealed in 23 s, f = 4.49626. Structure annealed in 22 s, f = 7.27090. Structure annealed in 22 s, f = 5.08117. Structure annealed in 22 s, f = 10.0092. Structure annealed in 23 s, f = 9.40175. Structure annealed in 23 s, f = 101.081. Structure annealed in 23 s, f = 6.28281. Structure annealed in 22 s, f = 5.35883. Structure annealed in 22 s, f = 4.78394. Structure annealed in 23 s, f = 99.3453. Structure annealed in 22 s, f = 8.85156. Structure annealed in 23 s, f = 3.97828. Structure annealed in 23 s, f = 5.89269. Structure annealed in 22 s, f = 5.53423. Structure annealed in 22 s, f = 8.21092. Structure annealed in 22 s, f = 5.30819. Structure annealed in 23 s, f = 9.78968. Structure annealed in 22 s, f = 9.16894. Structure annealed in 23 s, f = 12.8367. Structure annealed in 22 s, f = 4.91747. Structure annealed in 22 s, f = 6.85665. Structure annealed in 22 s, f = 9.42726. Structure annealed in 22 s, f = 4.68879. Structure annealed in 23 s, f = 8.52765. Structure annealed in 23 s, f = 6.03155. Structure annealed in 22 s, f = 3.92292. Structure annealed in 22 s, f = 7.60301. Structure annealed in 22 s, f = 5.35878. Structure annealed in 22 s, f = 3.39641. Structure annealed in 22 s, f = 5.98367. Structure annealed in 22 s, f = 9.32616. Structure annealed in 22 s, f = 3.77831. Structure annealed in 22 s, f = 4.37146. Structure annealed in 22 s, f = 3.93355. Structure annealed in 22 s, f = 10.5362. Structure annealed in 23 s, f = 4.68810. Structure annealed in 22 s, f = 5.91026. Structure annealed in 22 s, f = 6.43243. Structure annealed in 22 s, f = 11.8616. Structure annealed in 22 s, f = 5.46374. Structure annealed in 23 s, f = 93.8843. Structure annealed in 22 s, f = 4.02154. Structure annealed in 22 s, f = 6.17375. Structure annealed in 22 s, f = 3.01629. Structure annealed in 22 s, f = 8.86741. Structure annealed in 22 s, f = 7.33379. Structure annealed in 22 s, f = 5.95084. Structure annealed in 22 s, f = 4.35619. Structure annealed in 22 s, f = 5.47530. Structure annealed in 22 s, f = 4.99515. Structure annealed in 22 s, f = 6.99173. Structure annealed in 22 s, f = 5.53056. Structure annealed in 22 s, f = 3.61429. Structure annealed in 23 s, f = 16.7424. Structure annealed in 22 s, f = 10.8689. Structure annealed in 22 s, f = 3.71796. Structure annealed in 22 s, f = 4.01161. Structure annealed in 22 s, f = 6.67592. Structure annealed in 22 s, f = 2.20324. Structure annealed in 22 s, f = 5.52466. Structure annealed in 22 s, f = 3.96390. Structure annealed in 22 s, f = 8.54632. Structure annealed in 22 s, f = 3.17258. Structure annealed in 22 s, f = 6.64053. Structure annealed in 22 s, f = 3.23548. Structure annealed in 22 s, f = 6.26538. Structure annealed in 22 s, f = 5.58578. Structure annealed in 22 s, f = 5.93685. Structure annealed in 23 s, f = 7.00919. Structure annealed in 22 s, f = 4.05938. Structure annealed in 23 s, f = 5.84188. Structure annealed in 22 s, f = 4.47150. Structure annealed in 22 s, f = 3.04594. Structure annealed in 22 s, f = 3.00887. Structure annealed in 22 s, f = 9.93581. Structure annealed in 22 s, f = 5.22878. Structure annealed in 22 s, f = 6.63670. Structure annealed in 22 s, f = 6.28881. Structure annealed in 22 s, f = 2.33648. Structure annealed in 22 s, f = 8.29852. Structure annealed in 22 s, f = 5.72650. 100 structures finished in 65 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.20 7 0.0053 0.23 6 8.6 0.30 1 0.7164 5.18 2 2.34 11 0.0064 0.29 5 8.2 0.31 0 0.7247 4.43 3 3.01 13 0.0097 0.86 7 6.9 0.36 2 0.8978 5.14 4 3.02 10 0.0094 0.86 6 7.2 0.36 0 0.7467 4.53 5 3.05 13 0.0102 0.86 5 7.2 0.36 1 0.7016 5.74 6 3.17 20 0.0095 0.64 5 9.4 0.31 2 0.8585 5.35 7 3.18 15 0.0102 0.68 6 8.4 0.31 0 0.7307 4.32 8 3.24 25 0.0081 0.32 8 9.9 0.31 3 1.1102 8.95 9 3.30 20 0.0090 0.33 5 10.9 0.31 2 0.7866 6.44 10 3.40 16 0.0107 0.86 6 7.7 0.36 0 0.8171 4.45 11 3.61 23 0.0101 0.40 8 10.5 0.30 3 0.9719 7.99 12 3.72 24 0.0107 0.54 6 10.5 0.30 1 0.6973 5.72 13 3.78 22 0.0103 0.52 9 9.9 0.31 1 0.7590 5.07 14 3.92 21 0.0111 0.86 8 8.8 0.37 0 0.7684 4.87 15 3.93 23 0.0108 0.62 6 11.0 0.31 3 1.0313 6.38 16 3.96 24 0.0128 0.86 5 8.2 0.36 1 0.7421 6.01 17 3.98 28 0.0116 0.69 5 10.7 0.30 1 0.8656 7.26 18 4.01 27 0.0112 0.46 7 10.1 0.31 4 1.0572 7.07 19 4.02 24 0.0122 0.67 6 9.7 0.30 1 0.7785 5.28 20 4.06 23 0.0117 0.56 7 10.4 0.29 1 0.8669 5.40 Ave 3.44 19 0.0100 0.61 6 9.2 0.32 1 0.8314 5.78 +/- 0.54 6 0.0018 0.21 1 1.3 0.03 1 0.1214 1.22 Min 2.20 7 0.0053 0.23 5 6.9 0.29 0 0.6973 4.32 Max 4.06 28 0.0128 0.86 9 11.0 0.37 4 1.1102 8.95 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 159 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4363 upper limits, 6555 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 2860 of 24575 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 2800 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 11081 of 24575 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 10906 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 10634 of 24575 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 10374 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11921 upper limits added, 300/327 at lower/upper bound, average 4.19 A. 6392 duplicate distance restraints deleted. 1715 ambiguous distance restraints replaced by 2739 unambiguous ones. 2464 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4089 upper limits, 4089 assignments. Distance bounds: All : 4089 100.0% Intraresidue, |i-j|=0 : 823 20.1% Sequential, |i-j|=1 : 1066 26.1% Short-range, |i-j|<=1 : 1889 46.2% Medium-range, 1<|i-j|<5: 1255 30.7% Long-range, |i-j|>=5 : 945 23.1% Limit -2.99 A : 160 3.9% Limit 3.00-3.99 A : 1093 26.7% Limit 4.00-4.99 A : 1280 31.3% Limit 5.00-5.99 A : 978 23.9% Limit 6.00- A : 576 14.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle7.upl" read, 4089 upper limits, 4089 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 6.70300. Structure annealed in 19 s, f = 4.81083. Structure annealed in 19 s, f = 7.88442. Structure annealed in 19 s, f = 8.60990. Structure annealed in 20 s, f = 10.3586. Structure annealed in 19 s, f = 5.83886. Structure annealed in 20 s, f = 11.0232. Structure annealed in 19 s, f = 6.11193. Structure annealed in 19 s, f = 12.6866. Structure annealed in 19 s, f = 4.31274. Structure annealed in 19 s, f = 4.87684. Structure annealed in 19 s, f = 13.4189. Structure annealed in 19 s, f = 11.3851. Structure annealed in 19 s, f = 127.568. Structure annealed in 19 s, f = 5.03283. Structure annealed in 19 s, f = 5.77503. Structure annealed in 19 s, f = 8.43769. Structure annealed in 19 s, f = 12.3607. Structure annealed in 20 s, f = 8.88142. Structure annealed in 19 s, f = 9.45104. Structure annealed in 19 s, f = 6.74562. Structure annealed in 19 s, f = 118.700. Structure annealed in 19 s, f = 7.03628. Structure annealed in 19 s, f = 6.10019. Structure annealed in 19 s, f = 6.86014. Structure annealed in 19 s, f = 6.58573. Structure annealed in 19 s, f = 11.3326. Structure annealed in 19 s, f = 5.21781. Structure annealed in 19 s, f = 6.40219. Structure annealed in 19 s, f = 6.87807. Structure annealed in 19 s, f = 9.10976. Structure annealed in 19 s, f = 5.55246. Structure annealed in 19 s, f = 10.8759. Structure annealed in 19 s, f = 10.5713. Structure annealed in 20 s, f = 7.38782. Structure annealed in 19 s, f = 5.07116. Structure annealed in 19 s, f = 6.59659. Structure annealed in 19 s, f = 12.7580. Structure annealed in 19 s, f = 4.87273. Structure annealed in 19 s, f = 5.34096. Structure annealed in 19 s, f = 4.58323. Structure annealed in 19 s, f = 5.20920. Structure annealed in 19 s, f = 4.35312. Structure annealed in 19 s, f = 4.37839. Structure annealed in 19 s, f = 12.2635. Structure annealed in 19 s, f = 4.67001. Structure annealed in 19 s, f = 7.75808. Structure annealed in 19 s, f = 9.71157. Structure annealed in 19 s, f = 14.3732. Structure annealed in 19 s, f = 12.7840. Structure annealed in 19 s, f = 10.1078. Structure annealed in 19 s, f = 10.5831. Structure annealed in 19 s, f = 5.73119. Structure annealed in 19 s, f = 5.35350. Structure annealed in 19 s, f = 8.40595. Structure annealed in 19 s, f = 4.35607. Structure annealed in 19 s, f = 7.26085. Structure annealed in 19 s, f = 7.54853. Structure annealed in 19 s, f = 4.60606. Structure annealed in 19 s, f = 6.75569. Structure annealed in 19 s, f = 4.47833. Structure annealed in 19 s, f = 9.00363. Structure annealed in 19 s, f = 4.00701. Structure annealed in 19 s, f = 10.7738. Structure annealed in 19 s, f = 11.1210. Structure annealed in 19 s, f = 6.79808. Structure annealed in 20 s, f = 7.89038. Structure annealed in 19 s, f = 9.19385. Structure annealed in 19 s, f = 5.56224. Structure annealed in 19 s, f = 17.5903. Structure annealed in 19 s, f = 9.61326. Structure annealed in 19 s, f = 127.312. Structure annealed in 19 s, f = 13.5415. Structure annealed in 19 s, f = 6.70378. Structure annealed in 19 s, f = 10.5516. Structure annealed in 19 s, f = 5.42688. Structure annealed in 20 s, f = 62.4071. Structure annealed in 19 s, f = 8.03140. Structure annealed in 19 s, f = 8.78108. Structure annealed in 19 s, f = 10.7526. Structure annealed in 19 s, f = 8.88550. Structure annealed in 19 s, f = 13.4855. Structure annealed in 19 s, f = 6.01242. Structure annealed in 19 s, f = 10.3200. Structure annealed in 19 s, f = 17.3256. Structure annealed in 19 s, f = 10.4484. Structure annealed in 19 s, f = 5.49500. Structure annealed in 19 s, f = 7.66976. Structure annealed in 19 s, f = 6.77202. Structure annealed in 19 s, f = 7.97959. Structure annealed in 19 s, f = 8.25543. Structure annealed in 19 s, f = 14.6111. Structure annealed in 19 s, f = 5.84059. Structure annealed in 19 s, f = 7.48482. Structure annealed in 19 s, f = 10.0035. Structure annealed in 19 s, f = 8.36609. Structure annealed in 19 s, f = 13.6650. Structure annealed in 19 s, f = 3.90992. Structure annealed in 19 s, f = 7.61918. Structure annealed in 19 s, f = 4.60890. 100 structures finished in 44 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.91 16 0.0175 1.37 3 6.2 0.30 1 0.5470 5.09 2 4.01 16 0.0172 1.29 5 7.0 0.31 1 0.6414 5.51 3 4.31 25 0.0179 1.16 4 7.6 0.30 0 0.5503 3.65 4 4.35 18 0.0188 1.41 3 5.6 0.30 2 0.9557 9.92 5 4.36 19 0.0187 1.41 5 6.3 0.31 1 0.6458 5.77 6 4.38 19 0.0188 1.43 4 6.3 0.31 1 0.7855 7.23 7 4.48 26 0.0186 1.29 4 7.4 0.30 1 0.6490 5.78 8 4.58 23 0.0175 1.15 8 8.4 0.31 1 0.6228 5.06 9 4.61 22 0.0193 1.40 4 7.3 0.30 0 0.5339 3.78 10 4.61 24 0.0190 1.20 5 6.3 0.31 0 0.3745 3.18 11 4.67 23 0.0188 1.39 4 7.4 0.31 1 0.7297 5.73 12 4.81 20 0.0199 1.43 3 7.0 0.31 3 0.9074 7.54 13 4.87 22 0.0179 1.15 8 8.0 0.39 0 0.5494 4.60 14 4.88 24 0.0203 1.42 4 6.4 0.31 1 0.5900 5.29 15 5.03 26 0.0203 1.42 4 8.0 0.30 1 0.6646 5.14 16 5.07 30 0.0201 1.41 4 8.1 0.30 1 0.6900 5.02 17 5.21 26 0.0193 1.30 6 9.6 0.30 1 1.0614 11.43 18 5.22 24 0.0213 1.15 4 6.4 0.31 2 0.6361 5.55 19 5.34 29 0.0213 1.16 4 7.5 0.30 0 0.5682 4.13 20 5.35 22 0.0225 1.42 3 5.2 0.30 0 0.4449 3.29 Ave 4.70 23 0.0193 1.32 4 7.1 0.31 1 0.6574 5.63 +/- 0.41 4 0.0014 0.11 1 1.0 0.02 1 0.1625 2.02 Min 3.91 16 0.0172 1.15 3 5.2 0.30 0 0.3745 3.18 Max 5.35 30 0.0225 1.43 8 9.6 0.39 3 1.0614 11.43 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 146 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4089 upper limits, 4089 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 LYS HB2 HB3 1.3911 20 ******************** swapped 19 LYS HG2 HG3 1.6557 20 -------------------- as input 19 LYS HD2 HD3 1.5946 20 -------------------- as input 24 LYS HB2 HB3 1.4079 20 -------------------- as input 24 LYS HG2 HG3 0.7012 20 -------------------- as input 26 LYS HB2 HB3 3.7060 20 -------------------- as input 26 LYS HG2 HG3 2.4366 20 ******************** swapped 27 GLN HB2 HB3 0.7785 20 ******************** swapped 27 GLN HG2 HG3 1.9367 20 -------------------- as input 30 GLU HB2 HB3 2.7759 20 -------------------- as input 32 ILE HG12 HG13 1.5131 20 -------------------- as input 36 LYS HB2 HB3 1.2014 20 -------------------- as input 36 LYS HG2 HG3 0.4290 20 ******************** swapped 36 LYS HD2 HD3 5.3394 20 -------------------- as input 37 ILE HG12 HG13 2.2292 20 -------------------- as input 39 LYS HB2 HB3 0.6662 20 ******************** swapped 39 LYS HG2 HG3 3.0185 20 ******************** swapped 42 LEU HB2 HB3 1.2630 20 ******************** swapped 47 ASP HB2 HB3 0.2235 20 ******************** swapped 48 LEU HB2 HB3 1.5774 20 ******************** swapped 49 LEU HB2 HB3 1.0133 20 -------------------- as input 50 SER HB2 HB3 1.5735 20 -------------------- as input 51 SER HB2 HB3 0.5146 20 ******************** swapped 55 GLU HB2 HB3 2.1084 20 -------------------- as input 56 PRO HB2 HB3 1.5948 20 ******************** swapped 56 PRO HG2 HG3 0.3047 20 -------------------- as input 56 PRO HD2 HD3 1.8768 20 -------------------- as input 58 PRO HG2 HG3 0.7133 20 -------------------- as input 58 PRO HD2 HD3 3.2415 20 -------------------- as input 61 GLN HB2 HB3 0.4308 20 ******************** swapped 62 LEU HB2 HB3 0.9703 20 -------------------- as input 64 ASP HB2 HB3 0.7038 20 ******************** swapped 66 GLY HA2 HA3 6.0168 20 -------------------- as input 67 HIS HB2 HB3 0.2134 20 -------------------- as input 68 GLN HB2 HB3 1.1451 20 ******************** swapped 68 GLN HE21 HE22 3.8897 20 -------------------- as input 69 LEU HB2 HB3 0.9936 20 -------------------- as input 70 LEU HB2 HB3 1.7244 20 -------------------- as input 72 TYR HB2 HB3 0.6484 20 -------------------- as input 73 CYS HB2 HB3 2.4514 20 ******************** swapped 75 GLY HA2 HA3 1.2577 20 -------------------- as input 76 TYR HB2 HB3 1.7562 20 ******************** swapped 80 ILE HG12 HG13 2.9504 20 -------------------- as input 81 PRO HB2 HB3 0.8888 20 ******************** swapped 81 PRO HD2 HD3 0.3068 20 -------------------- as input 82 GLN HB2 HB3 0.8595 20 ******************** swapped 84 ARG HB2 HB3 0.9190 20 ******************** swapped 84 ARG HG2 HG3 0.3566 20 -------------------- as input 85 ASN HB2 HB3 1.3981 20 -------------------- as input 85 ASN HD21 HD22 0.7580 20 ******************** swapped 86 LYS HB2 HB3 1.0636 20 ******************** swapped 86 LYS HG2 HG3 1.4960 20 ******************** swapped 86 LYS HD2 HD3 7.2235 20 -------------------- as input 86 LYS HE2 HE3 2.7186 20 ******************** swapped 87 PHE HB2 HB3 7.2647 20 -------------------- as input 89 PHE HB2 HB3 0.9371 20 -------------------- as input 90 ARG HB2 HB3 0.9288 20 -------------------- as input 90 ARG HG2 HG3 0.5050 20 -------------------- as input 90 ARG HD2 HD3 1.8995 20 -------------------- as input 91 GLU HB2 HB3 2.5513 20 ******************** swapped 91 GLU HG2 HG3 0.5681 20 -------------------- as input 95 LYS HB2 HB3 4.4150 20 -------------------- as input 95 LYS HD2 HD3 0.9873 20 -------------------- as input 96 LEU HB2 HB3 2.5947 20 -------------------- as input 97 GLU HB2 HB3 1.6241 20 -------------------- as input 98 LEU HB2 HB3 1.5720 20 -------------------- as input 100 LEU HB2 HB3 3.6519 20 -------------------- as input 101 GLN HB2 HB3 0.8037 20 ******************** swapped 101 GLN HG2 HG3 3.1024 20 -------------------- as input 101 GLN HE21 HE22 0.2657 20 ******************** swapped 102 GLU HB2 HB3 0.8049 20 ******************** swapped 102 GLU HG2 HG3 1.3998 20 ******************** swapped 103 LEU HB2 HB3 3.5730 20 ******************** swapped 104 GLN HB2 HB3 2.6195 20 -------------------- as input 104 GLN HG2 HG3 2.2571 20 ******************** swapped 104 GLN HE21 HE22 4.5007 20 ******************** swapped 113 PRO HB2 HB3 0.3547 20 ******************** swapped 113 PRO HG2 HG3 1.7395 20 ******************** swapped 113 PRO HD2 HD3 0.6503 20 -------------------- as input 114 GLY HA2 HA3 1.3424 20 -------------------- as input 116 ASN HB2 HB3 1.2174 20 -------------------- as input 116 ASN HD21 HD22 0.4918 20 ******************** swapped 117 PRO HB2 HB3 1.9186 20 ******************** swapped 117 PRO HG2 HG3 0.2231 20 -------------------- as input 119 LEU HB2 HB3 2.2599 20 ******************** swapped 120 ASN HD21 HD22 1.8993 20 -------------------- as input 121 ASN HB2 HB3 1.2617 20 ******************** swapped 121 ASN HD21 HD22 0.4275 20 ******************** swapped 122 LEU HB2 HB3 3.2734 20 -------------------- as input 123 LEU HB2 HB3 1.7247 20 ******************** swapped 127 GLN HB2 HB3 2.4362 20 ******************** swapped 127 GLN HE21 HE22 0.3853 20 ******************** swapped 128 GLU HB2 HB3 3.3238 20 ******************** swapped 129 ILE HG12 HG13 0.4626 20 ******************** swapped 131 ASP HB2 HB3 1.0891 20 -------------------- as input 134 GLN HB2 HB3 0.4053 20 -------------------- as input 134 GLN HG2 HG3 3.8455 20 -------------------- as input 134 GLN HE21 HE22 2.2923 20 ******************** swapped 135 ARG HG2 HG3 0.2031 20 -------------------- as input 99 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 123 stereospecific assignments. Number of modified restraints: 4111 Distance restraint file "final.upl" written, 4111 upper limits, 4111 assignments. Distance bounds: All : 4111 100.0% Intraresidue, |i-j|=0 : 847 20.6% Sequential, |i-j|=1 : 1059 25.8% Short-range, |i-j|<=1 : 1906 46.4% Medium-range, 1<|i-j|<5: 1245 30.3% Long-range, |i-j|>=5 : 960 23.4% Limit -2.99 A : 173 4.2% Limit 3.00-3.99 A : 1119 27.2% Limit 4.00-4.99 A : 1348 32.8% Limit 5.00-5.99 A : 950 23.1% Limit 6.00- A : 521 12.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. 123 stereospecific assignments defined. Distance restraint file "final.upl" read, 4111 upper limits, 4111 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "final.aco" read, 1242 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 4.03483. Structure annealed in 19 s, f = 4.73715. Structure annealed in 19 s, f = 4.18756. Structure annealed in 19 s, f = 3.64436. Structure annealed in 19 s, f = 3.25949. Structure annealed in 19 s, f = 4.04466. Structure annealed in 19 s, f = 3.19652. Structure annealed in 19 s, f = 4.44822. Structure annealed in 20 s, f = 3.50778. Structure annealed in 20 s, f = 3.10343. Structure annealed in 19 s, f = 4.50521. Structure annealed in 19 s, f = 3.28969. Structure annealed in 20 s, f = 3.31991. Structure annealed in 20 s, f = 5.33700. Structure annealed in 20 s, f = 4.09430. Structure annealed in 20 s, f = 3.63500. Structure annealed in 20 s, f = 4.49498. Structure annealed in 20 s, f = 4.39817. Structure annealed in 19 s, f = 3.70721. Structure annealed in 20 s, f = 4.14471. Structure annealed in 19 s, f = 3.55858. Structure annealed in 19 s, f = 4.93442. Structure annealed in 19 s, f = 3.70376. Structure annealed in 20 s, f = 6.45268. Structure annealed in 20 s, f = 117.306. Structure annealed in 19 s, f = 5.33676. Structure annealed in 19 s, f = 3.32044. Structure annealed in 20 s, f = 3.70844. Structure annealed in 19 s, f = 3.23300. Structure annealed in 19 s, f = 4.05839. Structure annealed in 20 s, f = 3.59357. Structure annealed in 19 s, f = 4.04528. Structure annealed in 20 s, f = 265.577. Structure annealed in 19 s, f = 3.32439. Structure annealed in 19 s, f = 3.02373. Structure annealed in 20 s, f = 3.25770. Structure annealed in 19 s, f = 5.89723. Structure annealed in 19 s, f = 3.44274. Structure annealed in 19 s, f = 3.42273. Structure annealed in 19 s, f = 4.20819. Structure annealed in 20 s, f = 4.70356. Structure annealed in 19 s, f = 7.51517. Structure annealed in 20 s, f = 112.761. Structure annealed in 20 s, f = 112.015. Structure annealed in 19 s, f = 2.94918. Structure annealed in 19 s, f = 4.04735. Structure annealed in 20 s, f = 3.62102. Structure annealed in 20 s, f = 3.76317. Structure annealed in 19 s, f = 3.95428. Structure annealed in 19 s, f = 3.34582. Structure annealed in 19 s, f = 3.45573. Structure annealed in 19 s, f = 3.53296. Structure annealed in 19 s, f = 5.14820. Structure annealed in 19 s, f = 3.39747. Structure annealed in 19 s, f = 4.98650. Structure annealed in 20 s, f = 113.530. Structure annealed in 19 s, f = 3.35961. Structure annealed in 19 s, f = 3.41088. Structure annealed in 19 s, f = 4.86077. Structure annealed in 19 s, f = 3.83694. Structure annealed in 19 s, f = 3.79096. Structure annealed in 19 s, f = 3.43573. Structure annealed in 19 s, f = 4.25006. Structure annealed in 19 s, f = 5.09277. Structure annealed in 19 s, f = 3.78443. Structure annealed in 19 s, f = 3.33194. Structure annealed in 19 s, f = 3.63055. Structure annealed in 20 s, f = 4.25806. Structure annealed in 19 s, f = 5.35302. Structure annealed in 19 s, f = 5.51544. Structure annealed in 19 s, f = 3.63216. Structure annealed in 19 s, f = 3.67702. Structure annealed in 19 s, f = 4.03044. Structure annealed in 19 s, f = 3.41543. Structure annealed in 19 s, f = 4.94903. Structure annealed in 19 s, f = 5.18498. Structure annealed in 20 s, f = 5.18229. Structure annealed in 19 s, f = 4.56077. Structure annealed in 19 s, f = 3.67401. Structure annealed in 20 s, f = 4.89548. Structure annealed in 20 s, f = 3.65261. Structure annealed in 20 s, f = 3.31763. Structure annealed in 19 s, f = 5.26652. Structure annealed in 19 s, f = 4.64774. Structure annealed in 19 s, f = 5.37085. Structure annealed in 19 s, f = 5.32589. Structure annealed in 19 s, f = 3.50798. Structure annealed in 19 s, f = 3.35530. Structure annealed in 20 s, f = 3.98466. Structure annealed in 20 s, f = 4.29059. Structure annealed in 19 s, f = 3.19944. Structure annealed in 19 s, f = 4.37262. Structure annealed in 19 s, f = 4.98086. Structure annealed in 19 s, f = 4.62202. Structure annealed in 19 s, f = 5.77540. Structure annealed in 19 s, f = 3.95185. Structure annealed in 20 s, f = 5.54489. Structure annealed in 19 s, f = 4.83108. Structure annealed in 20 s, f = 5.28097. Structure annealed in 19 s, f = 4.56991. 100 structures finished in 44 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.95 8 0.0140 1.14 4 4.9 0.30 0 0.4566 3.23 2 3.02 10 0.0142 1.14 4 5.1 0.30 0 0.4121 3.47 3 3.10 12 0.0144 1.14 4 5.0 0.30 0 0.4770 3.22 4 3.20 11 0.0147 1.23 4 5.0 0.30 0 0.3872 3.26 5 3.20 13 0.0144 1.14 4 5.1 0.30 0 0.5062 4.69 6 3.23 11 0.0143 1.14 5 5.3 0.30 0 0.3892 3.06 7 3.26 14 0.0145 1.14 4 5.9 0.30 0 0.4657 3.13 8 3.26 11 0.0149 1.23 4 5.0 0.30 0 0.3502 2.84 9 3.29 9 0.0149 1.26 4 5.2 0.30 0 0.3282 2.78 10 3.32 12 0.0146 1.18 4 5.1 0.31 0 0.4780 4.04 11 3.32 12 0.0150 1.23 4 5.0 0.31 0 0.3917 3.29 12 3.32 11 0.0150 1.25 4 5.0 0.30 0 0.3945 3.59 13 3.32 12 0.0147 1.26 4 5.7 0.30 0 0.4361 2.84 14 3.33 12 0.0151 1.25 4 4.9 0.31 0 0.3315 2.84 15 3.35 8 0.0148 1.24 4 5.4 0.30 0 0.3200 2.73 16 3.36 14 0.0152 1.15 4 5.1 0.30 0 0.4801 4.13 17 3.36 13 0.0152 1.25 4 5.1 0.30 0 0.4210 3.02 18 3.40 14 0.0149 1.18 4 5.4 0.30 0 0.5160 4.52 19 3.41 14 0.0153 1.23 4 5.1 0.30 0 0.3638 2.82 20 3.42 13 0.0149 1.23 4 5.8 0.31 0 0.4354 3.53 Ave 3.27 12 0.0147 1.20 4 5.2 0.30 0 0.4170 3.35 +/- 0.12 2 0.0003 0.05 0 0.3 0.00 0 0.0585 0.57 Min 2.95 8 0.0140 1.14 4 4.9 0.30 0 0.3200 2.73 Max 3.42 14 0.0153 1.26 5 5.9 0.31 0 0.5160 4.69 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 100 21 0 0 2 102 19 0 0 3 97 24 0 0 4 102 19 0 0 5 99 22 0 0 6 103 18 0 0 7 104 17 0 0 8 103 18 0 0 9 102 19 0 0 10 101 19 1 0 11 101 20 0 0 12 99 22 0 0 13 101 20 0 0 14 102 19 0 0 15 97 23 1 0 16 101 20 0 0 17 102 19 0 0 18 98 23 0 0 19 101 20 0 0 20 100 21 0 0 all 83.3% 16.7% 0.1% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 56 s Total computation time: 1812 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University