Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n011.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;n011.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR5537/cyana/calc18modali4abs.peaks d2oc.prot noeall.prot aliabs-cycle7.peaks d2oc_sw-final.prot noec-final.prot aliabs-cycle7-ref.peaks d2oc_sw.prot noec.prot aliabs.peaks d2o.prot noec_sw-final.prot alimod.peaks final.aco noec_sw.prot ali.peaks final.ovw noefold.prot aronoe.peaks final.pdb noeonly.prot atomsw.cya* finalstereo.cya noe.prot AUTO.cya* final.upl noe.seq autorun.cya* getfil* noe_sw.prot bb.jpg getsp* overint.peaks bb.mml hb1.cya pred1.tab BeSureToREADME hb2.cya pred2.tab cnoe1.peaks hb.awk prot.seq cnoe2.peaks hr55hb1.upl rama.ps cnoe4abs.peaks hr55hb2.upl runcleanAli* cnoeabs-cycle7.peaks hr55.rdc runcleanAro* cnoeabs-cycle7-ref.peaks init.cya* runcleansim* cnoeabs.peaks logali simc.peaks cnoe.peaks logsim simnoemod.peaks cyanalog modali simnoe.peaks cyana-mpi-software.e2214649 modali1 ssa.cya cyana-mpi-software.e2214675 modpk* submit_cyana* cyana-mpi-software.o2214649 modsim talos1.aco cyana-mpi-software.o2214675 modsim1 talos2.aco cycle0.upl nnoe1.peaks talos.aco cycle1.noa nnoe2.peaks talos.tab cycle1.ovw nnoe4abs.peaks test.bmrb cycle1.pdb nnoeabs-cycle7.peaks unc.peaks cycle1.upl nnoeabs-cycle7-ref.peaks unn.peaks cycle.aco nnoeabs.peaks upl_c2d.cya* d2oc-final.prot nnoe.peaks upl_d2c.cya* ___________________________________________________________________ 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: 7.46E+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 : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% 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 : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% 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: 1.88E+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 : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 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. 12115 upper limits added, 217/544 at lower/upper bound, average 4.40 A. 4959 duplicate distance restraints deleted. 2280 of 7156 distance restraints, 4289 of 17799 assignments selected. 2250 restraints: 2 unchanged, 2248 combined, 0 deleted. 7126 of 7126 distance restraints, 21968 of 21968 assignments selected. 1881 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5245 upper limits, 16130 assignments. Distance bounds: All : 5245 100.0% Intraresidue, |i-j|=0 : 943 18.0% Sequential, |i-j|=1 : 1333 25.4% Short-range, |i-j|<=1 : 2276 43.4% Medium-range, 1<|i-j|<5: 1662 31.7% Long-range, |i-j|>=5 : 1307 24.9% Limit -2.99 A : 179 3.4% Limit 3.00-3.99 A : 2117 40.4% Limit 4.00-4.99 A : 2098 40.0% Limit 5.00-5.99 A : 604 11.5% Limit 6.00- A : 246 4.7% 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 "cycle2.upl" read, 5245 upper limits, 16130 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 38 s, f = 72.6665. Structure annealed in 38 s, f = 76.2824. Structure annealed in 38 s, f = 77.5722. Structure annealed in 38 s, f = 72.9399. Structure annealed in 38 s, f = 83.8122. Structure annealed in 36 s, f = 72.6146. Structure annealed in 38 s, f = 74.2106. Structure annealed in 38 s, f = 75.3779. Structure annealed in 38 s, f = 73.1058. Structure annealed in 39 s, f = 70.0019. Structure annealed in 39 s, f = 75.0297. Structure annealed in 39 s, f = 69.2043. Structure annealed in 39 s, f = 73.3522. Structure annealed in 39 s, f = 76.9759. Structure annealed in 39 s, f = 75.2435. Structure annealed in 39 s, f = 74.6603. Structure annealed in 39 s, f = 71.0140. Structure annealed in 38 s, f = 77.4316. Structure annealed in 40 s, f = 72.7700. Structure annealed in 39 s, f = 80.6851. Structure annealed in 39 s, f = 79.8695. Structure annealed in 41 s, f = 75.2256. Structure annealed in 40 s, f = 71.2738. Structure annealed in 39 s, f = 78.1676. Structure annealed in 39 s, f = 75.2295. Structure annealed in 39 s, f = 78.4499. Structure annealed in 39 s, f = 75.5436. Structure annealed in 42 s, f = 72.2533. Structure annealed in 39 s, f = 70.0114. Structure annealed in 39 s, f = 69.8888. Structure annealed in 39 s, f = 80.2102. Structure annealed in 39 s, f = 76.9275. Structure annealed in 39 s, f = 78.9458. Structure annealed in 39 s, f = 72.8757. Structure annealed in 42 s, f = 81.4054. Structure annealed in 38 s, f = 73.3011. Structure annealed in 39 s, f = 83.0149. Structure annealed in 39 s, f = 68.8127. Structure annealed in 39 s, f = 74.9403. Structure annealed in 38 s, f = 72.4700. Structure annealed in 41 s, f = 77.1243. Structure annealed in 38 s, f = 78.8568. Structure annealed in 40 s, f = 93.0082. Structure annealed in 39 s, f = 76.6384. Structure annealed in 38 s, f = 72.4625. Structure annealed in 39 s, f = 74.5814. Structure annealed in 39 s, f = 83.3994. Structure annealed in 39 s, f = 71.8719. Structure annealed in 39 s, f = 69.2353. Structure annealed in 39 s, f = 75.1753. Structure annealed in 39 s, f = 81.4198. Structure annealed in 38 s, f = 76.7792. Structure annealed in 39 s, f = 75.5826. Structure annealed in 38 s, f = 69.3806. Structure annealed in 38 s, f = 78.4352. Structure annealed in 38 s, f = 76.4726. Structure annealed in 36 s, f = 71.1533. Structure annealed in 36 s, f = 73.5436. Structure annealed in 38 s, f = 73.0847. Structure annealed in 36 s, f = 78.2712. Structure annealed in 38 s, f = 79.1139. Structure annealed in 39 s, f = 70.9992. Structure annealed in 39 s, f = 71.3934. Structure annealed in 38 s, f = 75.8104. Structure annealed in 38 s, f = 73.2337. Structure annealed in 36 s, f = 74.3814. Structure annealed in 39 s, f = 78.2438. Structure annealed in 38 s, f = 70.3256. Structure annealed in 36 s, f = 77.7726. Structure annealed in 39 s, f = 69.7801. Structure annealed in 38 s, f = 77.3463. Structure annealed in 38 s, f = 87.3078. Structure annealed in 36 s, f = 77.2652. Structure annealed in 38 s, f = 69.7114. Structure annealed in 38 s, f = 75.7635. Structure annealed in 38 s, f = 74.7428. Structure annealed in 38 s, f = 78.0740. Structure annealed in 38 s, f = 72.7331. Structure annealed in 39 s, f = 85.1461. Structure annealed in 39 s, f = 76.2456. Structure annealed in 38 s, f = 75.5122. Structure annealed in 38 s, f = 79.4291. Structure annealed in 38 s, f = 70.9785. Structure annealed in 36 s, f = 83.2125. Structure annealed in 38 s, f = 72.5319. Structure annealed in 38 s, f = 88.9476. Structure annealed in 38 s, f = 70.7349. Structure annealed in 39 s, f = 81.9745. Structure annealed in 38 s, f = 73.4803. Structure annealed in 36 s, f = 75.6621. Structure annealed in 38 s, f = 72.5445. Structure annealed in 36 s, f = 72.8631. Structure annealed in 38 s, f = 77.7652. Structure annealed in 37 s, f = 76.6968. Structure annealed in 36 s, f = 74.7106. Structure annealed in 38 s, f = 73.6078. Structure annealed in 38 s, f = 81.9151. Structure annealed in 39 s, f = 71.5124. Structure annealed in 36 s, f = 76.0098. Structure annealed in 39 s, f = 72.2403. 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 68.81 12 0.0390 1.37 37 41.1 0.46 13 2.2237 10.25 2 69.20 13 0.0396 1.81 32 35.7 0.41 10 2.4904 15.18 3 69.24 11 0.0393 1.44 38 38.9 0.43 17 2.5272 12.44 4 69.38 10 0.0395 1.80 27 35.6 0.40 11 3.4145 30.81 5 69.71 12 0.0395 1.49 35 37.4 0.41 8 2.4903 15.14 6 69.78 12 0.0394 1.62 39 40.1 0.48 8 2.4807 14.20 7 69.89 10 0.0394 1.33 32 39.8 0.47 14 2.7431 13.22 8 70.00 10 0.0398 1.47 31 39.3 0.42 9 2.0999 10.97 9 70.01 10 0.0395 1.45 27 40.8 0.42 9 2.7032 18.49 10 70.33 12 0.0402 1.59 28 36.0 0.38 9 2.1903 10.62 11 70.73 15 0.0398 1.39 34 39.8 0.47 8 1.9887 10.51 12 70.98 13 0.0396 1.35 37 41.3 0.39 13 2.4719 10.60 13 71.00 11 0.0391 1.54 40 42.8 0.45 12 2.9370 20.16 14 71.01 9 0.0397 1.49 38 39.1 0.47 14 2.6519 12.47 15 71.15 11 0.0392 1.41 47 43.2 0.42 17 2.6611 10.98 16 71.27 11 0.0397 1.58 37 38.7 0.43 10 2.6890 18.83 17 71.39 12 0.0403 1.42 29 37.0 0.40 10 2.4694 20.23 18 71.51 14 0.0403 1.52 32 35.9 0.45 12 2.5037 12.85 19 71.87 12 0.0395 1.45 41 41.9 0.43 13 2.6369 16.26 20 72.24 11 0.0401 1.44 38 41.1 0.40 9 2.4094 14.33 Ave 70.48 12 0.0396 1.50 35 39.3 0.43 11 2.5391 14.93 +/- 0.95 1 0.0004 0.13 5 2.3 0.03 3 0.3005 4.84 Min 68.81 9 0.0390 1.33 27 35.6 0.38 8 1.9887 10.25 Max 72.24 15 0.0403 1.81 47 43.2 0.48 17 3.4145 30.81 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: 133 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: 7.46E+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 : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% 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 : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% 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: 1.88E+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 : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 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, 5245 upper limits, 16130 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12024 upper limits added, 217/539 at lower/upper bound, average 4.39 A. 5568 duplicate distance restraints deleted. 1614 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4842 upper limits, 8878 assignments. Distance bounds: All : 4842 100.0% Intraresidue, |i-j|=0 : 927 19.1% Sequential, |i-j|=1 : 1286 26.6% Short-range, |i-j|<=1 : 2213 45.7% Medium-range, 1<|i-j|<5: 1465 30.3% Long-range, |i-j|>=5 : 1164 24.0% Limit -2.99 A : 143 3.0% Limit 3.00-3.99 A : 1380 28.5% Limit 4.00-4.99 A : 1903 39.3% Limit 5.00-5.99 A : 946 19.5% Limit 6.00- A : 470 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 "cycle3.upl" read, 4842 upper limits, 8878 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 = 155.201. Structure annealed in 27 s, f = 175.607. Structure annealed in 28 s, f = 155.137. Structure annealed in 28 s, f = 167.669. Structure annealed in 28 s, f = 168.598. Structure annealed in 28 s, f = 169.219. Structure annealed in 28 s, f = 163.726. Structure annealed in 28 s, f = 162.099. Structure annealed in 28 s, f = 184.295. Structure annealed in 27 s, f = 155.316. Structure annealed in 29 s, f = 161.584. Structure annealed in 27 s, f = 156.804. Structure annealed in 27 s, f = 161.072. Structure annealed in 29 s, f = 163.844. Structure annealed in 28 s, f = 167.120. Structure annealed in 27 s, f = 164.196. Structure annealed in 27 s, f = 170.568. Structure annealed in 27 s, f = 165.446. Structure annealed in 27 s, f = 164.279. Structure annealed in 28 s, f = 152.491. Structure annealed in 27 s, f = 180.143. Structure annealed in 28 s, f = 155.612. Structure annealed in 27 s, f = 168.566. Structure annealed in 28 s, f = 172.332. Structure annealed in 28 s, f = 157.363. Structure annealed in 27 s, f = 159.339. Structure annealed in 29 s, f = 169.705. Structure annealed in 27 s, f = 160.542. Structure annealed in 28 s, f = 178.493. Structure annealed in 28 s, f = 162.316. Structure annealed in 27 s, f = 165.572. Structure annealed in 27 s, f = 168.245. Structure annealed in 27 s, f = 169.249. Structure annealed in 28 s, f = 226.586. Structure annealed in 28 s, f = 166.287. Structure annealed in 27 s, f = 159.531. Structure annealed in 27 s, f = 198.390. Structure annealed in 28 s, f = 183.343. Structure annealed in 27 s, f = 169.688. Structure annealed in 27 s, f = 161.668. Structure annealed in 27 s, f = 165.232. Structure annealed in 27 s, f = 166.638. Structure annealed in 28 s, f = 166.977. Structure annealed in 29 s, f = 170.291. Structure annealed in 27 s, f = 168.633. Structure annealed in 28 s, f = 161.295. Structure annealed in 28 s, f = 161.501. Structure annealed in 28 s, f = 173.700. Structure annealed in 27 s, f = 156.881. Structure annealed in 28 s, f = 156.337. Structure annealed in 28 s, f = 171.267. Structure annealed in 27 s, f = 151.615. Structure annealed in 27 s, f = 164.243. Structure annealed in 27 s, f = 165.171. Structure annealed in 28 s, f = 196.022. Structure annealed in 27 s, f = 167.780. Structure annealed in 28 s, f = 155.927. Structure annealed in 27 s, f = 161.864. Structure annealed in 27 s, f = 166.261. Structure annealed in 27 s, f = 172.737. Structure annealed in 28 s, f = 167.048. Structure annealed in 28 s, f = 312.418. Structure annealed in 27 s, f = 173.976. Structure annealed in 27 s, f = 157.758. Structure annealed in 27 s, f = 178.189. Structure annealed in 27 s, f = 170.545. Structure annealed in 27 s, f = 168.706. Structure annealed in 27 s, f = 155.872. Structure annealed in 28 s, f = 237.954. Structure annealed in 28 s, f = 170.380. Structure annealed in 27 s, f = 171.676. Structure annealed in 27 s, f = 161.070. Structure annealed in 27 s, f = 173.212. Structure annealed in 27 s, f = 166.022. Structure annealed in 28 s, f = 194.728. Structure annealed in 27 s, f = 169.575. Structure annealed in 27 s, f = 161.701. Structure annealed in 27 s, f = 181.899. Structure annealed in 28 s, f = 197.020. Structure annealed in 27 s, f = 159.622. Structure annealed in 28 s, f = 165.476. Structure annealed in 27 s, f = 178.959. Structure annealed in 27 s, f = 168.939. Structure annealed in 27 s, f = 167.420. Structure annealed in 27 s, f = 161.705. Structure annealed in 27 s, f = 165.780. Structure annealed in 28 s, f = 168.882. Structure annealed in 27 s, f = 156.789. Structure annealed in 28 s, f = 169.945. Structure annealed in 27 s, f = 164.457. Structure annealed in 27 s, f = 163.495. Structure annealed in 27 s, f = 160.883. Structure annealed in 27 s, f = 193.110. Structure annealed in 28 s, f = 164.134. Structure annealed in 28 s, f = 162.774. Structure annealed in 28 s, f = 161.962. Structure annealed in 28 s, f = 167.273. Structure annealed in 27 s, f = 167.403. Structure annealed in 28 s, f = 181.074. Structure annealed in 27 s, f = 168.698. 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 1 151.62 108 0.0820 1.73 84 62.6 0.53 20 3.3835 18.00 2 152.49 102 0.0817 1.62 83 65.9 0.58 25 3.5828 16.65 3 155.14 112 0.0832 1.36 78 64.1 0.62 20 3.1663 15.38 4 155.20 108 0.0837 1.76 63 61.1 0.58 21 3.0631 16.05 5 155.32 111 0.0829 1.56 74 64.5 0.48 21 3.4064 16.40 6 155.61 106 0.0833 1.67 80 66.2 0.47 22 3.1418 14.05 7 155.87 112 0.0839 1.55 74 61.0 0.52 24 3.1817 17.64 8 155.93 102 0.0828 1.52 85 65.2 0.61 19 3.4917 25.60 9 156.34 105 0.0823 1.63 94 67.6 0.48 21 3.8966 27.47 10 156.79 113 0.0833 1.52 85 65.4 0.51 25 3.5332 17.03 11 156.80 106 0.0834 1.69 88 65.1 0.58 23 3.0879 15.21 12 156.88 110 0.0832 1.40 86 67.0 0.58 24 3.4127 15.37 13 157.36 108 0.0819 1.68 90 70.7 0.76 27 4.2745 24.42 14 157.76 109 0.0827 1.67 88 68.0 0.49 25 3.9659 26.72 15 159.34 113 0.0834 1.66 90 65.3 0.56 22 3.9794 26.33 16 159.53 109 0.0838 1.57 82 68.0 0.58 21 3.3858 16.87 17 159.62 106 0.0837 1.79 99 68.5 0.61 21 3.0911 13.87 18 160.54 104 0.0837 1.66 96 68.4 0.57 25 3.5628 21.36 19 160.88 121 0.0848 1.98 86 65.2 0.54 21 3.3850 17.97 20 161.07 113 0.0842 1.70 85 66.7 0.59 26 3.6927 16.03 Ave 157.00 109 0.0832 1.63 85 65.8 0.56 23 3.4842 18.92 +/- 2.52 4 0.0008 0.13 8 2.4 0.06 2 0.3296 4.46 Min 151.62 102 0.0817 1.36 63 61.0 0.47 19 3.0631 13.87 Max 161.07 121 0.0848 1.98 99 70.7 0.76 27 4.2745 27.47 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: 95 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: 7.46E+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 : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% 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 : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% 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: 1.88E+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 : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 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, 4842 upper limits, 8878 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12038 upper limits added, 212/549 at lower/upper bound, average 4.46 A. 5803 duplicate distance restraints deleted. 1558 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4677 upper limits, 8204 assignments. Distance bounds: All : 4677 100.0% Intraresidue, |i-j|=0 : 901 19.3% Sequential, |i-j|=1 : 1209 25.8% Short-range, |i-j|<=1 : 2110 45.1% Medium-range, 1<|i-j|<5: 1406 30.1% Long-range, |i-j|>=5 : 1161 24.8% Limit -2.99 A : 106 2.3% Limit 3.00-3.99 A : 1174 25.1% Limit 4.00-4.99 A : 1722 36.8% Limit 5.00-5.99 A : 1121 24.0% Limit 6.00- A : 554 11.8% 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 "cycle4.upl" read, 4677 upper limits, 8204 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 = 8.72596. Structure annealed in 25 s, f = 10.8232. Structure annealed in 25 s, f = 9.41930. Structure annealed in 25 s, f = 10.8080. Structure annealed in 25 s, f = 15.0035. Structure annealed in 25 s, f = 13.3623. Structure annealed in 25 s, f = 22.4484. Structure annealed in 25 s, f = 12.9363. Structure annealed in 25 s, f = 140.365. Structure annealed in 25 s, f = 13.6692. Structure annealed in 25 s, f = 15.3126. Structure annealed in 26 s, f = 10.7728. Structure annealed in 25 s, f = 7.06070. Structure annealed in 25 s, f = 10.7757. Structure annealed in 25 s, f = 10.1004. Structure annealed in 25 s, f = 13.0595. Structure annealed in 25 s, f = 10.1141. Structure annealed in 25 s, f = 9.65482. Structure annealed in 25 s, f = 12.5693. Structure annealed in 25 s, f = 13.4509. Structure annealed in 25 s, f = 9.01396. Structure annealed in 25 s, f = 9.07172. Structure annealed in 25 s, f = 13.6268. Structure annealed in 26 s, f = 287.366. Structure annealed in 25 s, f = 15.5946. Structure annealed in 25 s, f = 9.45546. Structure annealed in 26 s, f = 15.2747. Structure annealed in 25 s, f = 12.7286. Structure annealed in 26 s, f = 20.4601. Structure annealed in 25 s, f = 9.50622. Structure annealed in 25 s, f = 20.1484. Structure annealed in 25 s, f = 15.7378. Structure annealed in 25 s, f = 9.65550. Structure annealed in 25 s, f = 8.89381. Structure annealed in 25 s, f = 14.4489. Structure annealed in 25 s, f = 10.8873. Structure annealed in 25 s, f = 8.65170. Structure annealed in 26 s, f = 10.7623. Structure annealed in 26 s, f = 15.3201. Structure annealed in 25 s, f = 16.0446. Structure annealed in 25 s, f = 6.93947. Structure annealed in 25 s, f = 9.51303. Structure annealed in 26 s, f = 11.4536. Structure annealed in 25 s, f = 10.5461. Structure annealed in 25 s, f = 8.55741. Structure annealed in 25 s, f = 13.8766. Structure annealed in 25 s, f = 11.1474. Structure annealed in 25 s, f = 12.0280. Structure annealed in 25 s, f = 9.07155. Structure annealed in 25 s, f = 7.25572. Structure annealed in 25 s, f = 16.8523. Structure annealed in 25 s, f = 20.1704. Structure annealed in 25 s, f = 9.80958. Structure annealed in 25 s, f = 15.6016. Structure annealed in 25 s, f = 13.6408. Structure annealed in 25 s, f = 14.6142. Structure annealed in 25 s, f = 6.69563. Structure annealed in 24 s, f = 18.0712. Structure annealed in 25 s, f = 9.19614. Structure annealed in 25 s, f = 16.4370. Structure annealed in 25 s, f = 12.0210. Structure annealed in 25 s, f = 15.3351. Structure annealed in 26 s, f = 28.2131. Structure annealed in 25 s, f = 13.7188. Structure annealed in 25 s, f = 8.42033. Structure annealed in 25 s, f = 12.8057. Structure annealed in 25 s, f = 9.96964. Structure annealed in 25 s, f = 7.76189. Structure annealed in 25 s, f = 10.7049. Structure annealed in 25 s, f = 10.0241. Structure annealed in 25 s, f = 18.9508. Structure annealed in 25 s, f = 10.4275. Structure annealed in 25 s, f = 9.09987. Structure annealed in 25 s, f = 13.1434. Structure annealed in 26 s, f = 13.4438. Structure annealed in 25 s, f = 18.5611. Structure annealed in 25 s, f = 10.6918. Structure annealed in 25 s, f = 12.6797. Structure annealed in 25 s, f = 8.83031. Structure annealed in 25 s, f = 15.7303. Structure annealed in 25 s, f = 9.35019. Structure annealed in 25 s, f = 12.6986. Structure annealed in 25 s, f = 7.90552. Structure annealed in 25 s, f = 10.1806. Structure annealed in 25 s, f = 10.2247. Structure annealed in 25 s, f = 18.8426. Structure annealed in 25 s, f = 10.1750. Structure annealed in 25 s, f = 12.2954. Structure annealed in 25 s, f = 11.0758. Structure annealed in 25 s, f = 13.2956. Structure annealed in 25 s, f = 12.3743. Structure annealed in 25 s, f = 9.65880. Structure annealed in 25 s, f = 11.2018. Structure annealed in 25 s, f = 11.3348. Structure annealed in 25 s, f = 8.66208. Structure annealed in 25 s, f = 16.4942. Structure annealed in 25 s, f = 17.5267. Structure annealed in 25 s, f = 13.3156. Structure annealed in 25 s, f = 8.28950. Structure annealed in 25 s, f = 13.4289. 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 6.70 4 0.0128 0.52 9 16.8 0.33 3 1.3807 10.40 2 6.94 3 0.0129 0.43 9 17.3 0.31 3 1.3502 10.01 3 7.06 6 0.0137 0.53 8 16.6 0.31 4 1.4268 9.49 4 7.26 5 0.0139 0.54 8 16.5 0.33 6 1.5018 9.92 5 7.76 4 0.0129 0.47 10 19.5 0.33 6 1.6288 9.80 6 7.91 3 0.0140 0.47 10 19.1 0.32 3 1.5462 10.59 7 8.29 9 0.0153 0.73 7 18.8 0.30 2 1.3648 9.81 8 8.42 7 0.0151 0.78 9 18.5 0.33 2 1.3679 9.86 9 8.56 13 0.0161 0.83 6 17.7 0.31 3 1.3950 10.21 10 8.65 7 0.0148 0.81 11 19.7 0.33 4 1.5332 10.06 11 8.66 11 0.0161 0.69 7 17.7 0.32 5 1.4962 9.96 12 8.73 6 0.0159 1.16 8 18.6 0.33 3 1.4934 11.54 13 8.83 11 0.0165 0.65 6 18.0 0.33 2 1.3520 10.03 14 8.89 8 0.0147 0.65 14 18.7 0.36 3 1.2896 9.56 15 9.01 10 0.0161 0.49 6 18.2 0.33 6 1.6148 10.07 16 9.07 7 0.0165 1.12 8 18.0 0.33 3 1.5536 12.16 17 9.07 9 0.0154 0.47 10 20.2 0.31 3 1.5871 12.36 18 9.10 7 0.0157 0.53 9 19.1 0.33 7 1.7140 9.85 19 9.20 10 0.0159 0.63 9 19.3 0.33 7 1.7318 10.03 20 9.35 10 0.0159 0.53 10 19.9 0.33 7 1.7128 9.74 Ave 8.37 8 0.0150 0.65 9 18.4 0.33 4 1.5020 10.27 +/- 0.80 3 0.0012 0.20 2 1.1 0.01 2 0.1310 0.78 Min 6.70 3 0.0128 0.43 6 16.5 0.30 2 1.2896 9.49 Max 9.35 13 0.0165 1.16 14 20.2 0.36 7 1.7318 12.36 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: 90 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: 7.46E+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 : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% 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 : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% 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: 1.88E+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 : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 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, 4677 upper limits, 8204 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12015 upper limits added, 214/559 at lower/upper bound, average 4.46 A. 6095 duplicate distance restraints deleted. 1461 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4459 upper limits, 7125 assignments. Distance bounds: All : 4459 100.0% Intraresidue, |i-j|=0 : 888 19.9% Sequential, |i-j|=1 : 1168 26.2% Short-range, |i-j|<=1 : 2056 46.1% Medium-range, 1<|i-j|<5: 1337 30.0% Long-range, |i-j|>=5 : 1066 23.9% Limit -2.99 A : 105 2.4% Limit 3.00-3.99 A : 1120 25.1% Limit 4.00-4.99 A : 1612 36.2% Limit 5.00-5.99 A : 1068 24.0% Limit 6.00- A : 554 12.4% 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. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 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 = 3.62016. Structure annealed in 23 s, f = 8.52505. Structure annealed in 23 s, f = 14.5404. Structure annealed in 23 s, f = 13.2601. Structure annealed in 23 s, f = 4.02984. Structure annealed in 23 s, f = 6.59375. Structure annealed in 23 s, f = 4.38310. Structure annealed in 23 s, f = 12.2242. Structure annealed in 23 s, f = 4.89543. Structure annealed in 23 s, f = 3.55732. Structure annealed in 24 s, f = 5.72981. Structure annealed in 24 s, f = 86.7587. Structure annealed in 24 s, f = 8.56556. Structure annealed in 24 s, f = 4.42399. Structure annealed in 24 s, f = 6.44558. Structure annealed in 24 s, f = 8.29494. Structure annealed in 23 s, f = 4.76566. Structure annealed in 24 s, f = 5.19010. Structure annealed in 23 s, f = 5.66207. Structure annealed in 23 s, f = 6.50864. Structure annealed in 24 s, f = 6.78927. Structure annealed in 23 s, f = 7.04231. Structure annealed in 24 s, f = 10.1559. Structure annealed in 24 s, f = 6.13350. Structure annealed in 23 s, f = 6.54014. Structure annealed in 24 s, f = 10.4802. Structure annealed in 24 s, f = 11.3785. Structure annealed in 24 s, f = 13.0939. Structure annealed in 23 s, f = 9.26155. Structure annealed in 24 s, f = 138.638. Structure annealed in 23 s, f = 8.18355. Structure annealed in 24 s, f = 14.5836. Structure annealed in 23 s, f = 3.36877. Structure annealed in 23 s, f = 2.62093. Structure annealed in 24 s, f = 10.9247. Structure annealed in 24 s, f = 13.5300. Structure annealed in 24 s, f = 9.87879. Structure annealed in 23 s, f = 8.72876. Structure annealed in 24 s, f = 8.35201. Structure annealed in 23 s, f = 4.56473. Structure annealed in 24 s, f = 6.08748. Structure annealed in 24 s, f = 15.0183. Structure annealed in 25 s, f = 17.9478. Structure annealed in 25 s, f = 5.00923. Structure annealed in 24 s, f = 9.46510. Structure annealed in 23 s, f = 3.09078. Structure annealed in 24 s, f = 4.59428. Structure annealed in 23 s, f = 7.34771. Structure annealed in 23 s, f = 3.55418. Structure annealed in 24 s, f = 38.6742. Structure annealed in 24 s, f = 9.76360. Structure annealed in 24 s, f = 4.47946. Structure annealed in 23 s, f = 5.36935. Structure annealed in 23 s, f = 5.83990. Structure annealed in 24 s, f = 9.29273. Structure annealed in 23 s, f = 18.0848. Structure annealed in 23 s, f = 4.81963. Structure annealed in 23 s, f = 9.14177. Structure annealed in 23 s, f = 6.80933. Structure annealed in 23 s, f = 11.1032. Structure annealed in 23 s, f = 6.52152. Structure annealed in 24 s, f = 130.895. Structure annealed in 23 s, f = 4.82757. Structure annealed in 24 s, f = 3.79561. Structure annealed in 23 s, f = 7.53662. Structure annealed in 23 s, f = 4.96457. Structure annealed in 23 s, f = 14.4768. Structure annealed in 23 s, f = 3.96712. Structure annealed in 23 s, f = 3.72915. Structure annealed in 24 s, f = 12.7977. Structure annealed in 23 s, f = 8.95105. Structure annealed in 23 s, f = 3.13605. Structure annealed in 24 s, f = 48.7002. Structure annealed in 24 s, f = 18.0388. Structure annealed in 24 s, f = 28.6644. Structure annealed in 24 s, f = 19.6128. Structure annealed in 23 s, f = 4.04311. Structure annealed in 24 s, f = 11.8623. Structure annealed in 23 s, f = 7.85294. Structure annealed in 24 s, f = 4.87420. Structure annealed in 24 s, f = 21.7498. Structure annealed in 23 s, f = 5.13388. Structure annealed in 23 s, f = 7.09508. Structure annealed in 24 s, f = 14.8406. Structure annealed in 23 s, f = 4.07640. Structure annealed in 24 s, f = 131.573. Structure annealed in 24 s, f = 7.11994. Structure annealed in 23 s, f = 7.93726. Structure annealed in 23 s, f = 4.77116. Structure annealed in 23 s, f = 7.19385. Structure annealed in 23 s, f = 8.84240. Structure annealed in 23 s, f = 8.40917. Structure annealed in 23 s, f = 6.71201. Structure annealed in 24 s, f = 8.49138. Structure annealed in 24 s, f = 42.0038. Structure annealed in 24 s, f = 7.86200. Structure annealed in 23 s, f = 6.15315. Structure annealed in 23 s, f = 6.84589. Structure annealed in 23 s, f = 6.24920. Structure annealed in 23 s, f = 7.58958. 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 2.62 16 0.0066 0.30 4 9.2 0.30 3 1.0254 7.95 2 3.09 16 0.0071 0.34 5 10.6 0.33 2 1.0858 7.32 3 3.14 16 0.0082 0.40 4 9.6 0.30 3 1.2210 10.41 4 3.37 21 0.0089 0.45 5 10.2 0.28 3 1.1179 8.13 5 3.55 23 0.0100 0.64 5 9.6 0.33 3 1.1184 7.77 6 3.56 23 0.0089 0.35 4 10.6 0.33 3 1.3153 12.16 7 3.62 21 0.0100 0.50 5 10.2 0.29 3 0.9703 7.83 8 3.73 16 0.0112 0.57 4 8.7 0.31 2 0.8170 7.30 9 3.80 25 0.0094 0.59 4 11.6 0.30 2 1.1173 8.00 10 3.97 9 0.0112 1.00 5 8.9 0.35 2 0.8335 7.33 11 4.03 24 0.0097 0.39 7 11.4 0.30 2 1.0195 7.57 12 4.04 24 0.0113 0.80 6 10.0 0.31 2 1.1370 10.92 13 4.08 21 0.0101 0.59 6 10.5 0.38 2 0.9265 7.59 14 4.38 25 0.0110 0.56 7 11.7 0.30 2 0.9632 7.52 15 4.42 28 0.0114 0.66 6 11.2 0.33 3 1.1963 7.87 16 4.48 18 0.0123 1.00 4 10.3 0.31 3 1.1443 7.55 17 4.56 28 0.0117 0.58 7 10.9 0.33 2 1.0041 10.37 18 4.59 32 0.0123 0.50 7 11.0 0.30 2 1.0158 8.84 19 4.77 19 0.0125 0.89 7 10.8 0.29 2 0.8680 7.68 20 4.77 32 0.0124 0.59 6 10.9 0.35 2 1.1105 10.57 Ave 3.93 22 0.0103 0.59 5 10.4 0.32 2 1.0504 8.53 +/- 0.59 6 0.0017 0.20 1 0.8 0.02 0 0.1274 1.44 Min 2.62 9 0.0066 0.30 4 8.7 0.28 2 0.8170 7.30 Max 4.77 32 0.0125 1.00 7 11.7 0.38 3 1.3153 12.16 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: 86 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: 7.46E+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 : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% 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 : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% 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: 1.88E+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 : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 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, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11988 upper limits added, 212/560 at lower/upper bound, average 4.46 A. 6254 duplicate distance restraints deleted. 1416 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4318 upper limits, 6535 assignments. Distance bounds: All : 4318 100.0% Intraresidue, |i-j|=0 : 871 20.2% Sequential, |i-j|=1 : 1127 26.1% Short-range, |i-j|<=1 : 1998 46.3% Medium-range, 1<|i-j|<5: 1294 30.0% Long-range, |i-j|>=5 : 1026 23.8% Limit -2.99 A : 93 2.2% Limit 3.00-3.99 A : 1072 24.8% Limit 4.00-4.99 A : 1551 35.9% Limit 5.00-5.99 A : 1056 24.5% Limit 6.00- A : 546 12.6% 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. Distance restraint file "cycle6.upl" read, 4318 upper limits, 6535 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 23 s, f = 4.20442. Structure annealed in 23 s, f = 4.98170. Structure annealed in 22 s, f = 4.60778. Structure annealed in 23 s, f = 4.34537. Structure annealed in 23 s, f = 8.12537. Structure annealed in 23 s, f = 8.07031. Structure annealed in 22 s, f = 6.81246. Structure annealed in 23 s, f = 6.16541. Structure annealed in 23 s, f = 4.01136. Structure annealed in 23 s, f = 8.64482. Structure annealed in 22 s, f = 1.54336. Structure annealed in 23 s, f = 10.0113. Structure annealed in 23 s, f = 6.49469. Structure annealed in 23 s, f = 9.25092. Structure annealed in 23 s, f = 3.77929. Structure annealed in 22 s, f = 1.97105. Structure annealed in 23 s, f = 15.3197. Structure annealed in 23 s, f = 8.07443. Structure annealed in 22 s, f = 5.10025. Structure annealed in 24 s, f = 11.5837. Structure annealed in 22 s, f = 4.41891. Structure annealed in 22 s, f = 9.82715. Structure annealed in 23 s, f = 3.31501. Structure annealed in 23 s, f = 121.801. Structure annealed in 23 s, f = 3.71107. Structure annealed in 22 s, f = 3.57193. Structure annealed in 22 s, f = 3.19979. Structure annealed in 23 s, f = 26.1331. Structure annealed in 22 s, f = 3.58721. Structure annealed in 23 s, f = 4.94476. Structure annealed in 24 s, f = 3.46904. Structure annealed in 23 s, f = 1.88871. Structure annealed in 23 s, f = 16.6621. Structure annealed in 23 s, f = 98.9963. Structure annealed in 23 s, f = 6.93517. Structure annealed in 23 s, f = 3.68825. Structure annealed in 23 s, f = 3.30942. Structure annealed in 23 s, f = 1.62947. Structure annealed in 23 s, f = 1.39259. Structure annealed in 23 s, f = 7.47705. Structure annealed in 23 s, f = 5.14665. Structure annealed in 23 s, f = 3.42342. Structure annealed in 23 s, f = 4.89035. Structure annealed in 23 s, f = 9.84971. Structure annealed in 23 s, f = 13.8221. Structure annealed in 23 s, f = 3.26393. Structure annealed in 22 s, f = 3.66396. Structure annealed in 22 s, f = 5.57957. Structure annealed in 23 s, f = 3.08048. Structure annealed in 23 s, f = 7.98474. Structure annealed in 23 s, f = 122.160. Structure annealed in 23 s, f = 4.03265. Structure annealed in 23 s, f = 10.0674. Structure annealed in 22 s, f = 8.21487. Structure annealed in 23 s, f = 2.89310. Structure annealed in 23 s, f = 4.82707. Structure annealed in 23 s, f = 7.37817. Structure annealed in 23 s, f = 45.1502. Structure annealed in 22 s, f = 7.69560. Structure annealed in 22 s, f = 8.12362. Structure annealed in 23 s, f = 20.3544. Structure annealed in 23 s, f = 8.17186. Structure annealed in 23 s, f = 2.67320. Structure annealed in 23 s, f = 119.780. Structure annealed in 22 s, f = 3.71068. Structure annealed in 22 s, f = 9.12493. Structure annealed in 23 s, f = 3.91606. Structure annealed in 23 s, f = 5.03499. Structure annealed in 23 s, f = 99.2184. Structure annealed in 22 s, f = 2.11807. Structure annealed in 22 s, f = 3.19646. Structure annealed in 23 s, f = 7.72320. Structure annealed in 22 s, f = 4.29844. Structure annealed in 23 s, f = 3.20118. Structure annealed in 23 s, f = 7.92539. Structure annealed in 22 s, f = 1.43557. Structure annealed in 22 s, f = 5.01619. Structure annealed in 23 s, f = 5.23988. Structure annealed in 22 s, f = 18.4555. Structure annealed in 23 s, f = 13.5835. Structure annealed in 22 s, f = 2.00813. Structure annealed in 23 s, f = 6.55236. Structure annealed in 23 s, f = 44.5656. Structure annealed in 22 s, f = 8.57349. Structure annealed in 23 s, f = 9.15100. Structure annealed in 22 s, f = 7.83887. Structure annealed in 22 s, f = 13.8962. Structure annealed in 23 s, f = 12.2585. Structure annealed in 23 s, f = 7.77028. Structure annealed in 23 s, f = 8.38485. Structure annealed in 23 s, f = 8.08257. Structure annealed in 23 s, f = 5.50781. Structure annealed in 23 s, f = 25.4621. Structure annealed in 22 s, f = 4.20599. Structure annealed in 23 s, f = 6.41718. Structure annealed in 23 s, f = 3.98598. Structure annealed in 23 s, f = 5.07713. Structure annealed in 22 s, f = 6.81649. Structure annealed in 23 s, f = 8.59973. Structure annealed in 22 s, f = 5.17193. 100 structures finished in 51 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.39 6 0.0050 0.27 3 6.1 0.29 0 0.6094 4.95 2 1.44 2 0.0042 0.25 3 6.1 0.30 1 0.6317 5.85 3 1.54 9 0.0054 0.22 2 6.7 0.29 2 0.6790 5.82 4 1.63 6 0.0066 0.57 2 5.7 0.29 0 0.5556 4.85 5 1.89 4 0.0066 0.58 4 6.3 0.28 1 0.5645 5.08 6 1.97 7 0.0074 0.60 3 6.4 0.29 0 0.5476 4.82 7 2.01 5 0.0077 0.75 2 6.2 0.29 2 0.7779 7.92 8 2.12 18 0.0080 0.36 3 6.2 0.28 2 0.8003 7.84 9 2.67 18 0.0098 0.54 3 7.2 0.29 2 0.7104 6.05 10 2.89 13 0.0100 0.62 5 6.5 0.30 2 0.8388 8.64 11 3.08 21 0.0106 0.72 5 7.0 0.32 1 0.5563 5.13 12 3.20 23 0.0109 0.38 4 8.0 0.29 2 0.6961 6.13 13 3.20 20 0.0104 0.58 4 7.6 0.36 0 0.5362 4.83 14 3.20 15 0.0107 0.72 5 7.3 0.29 2 0.7529 7.68 15 3.26 17 0.0114 0.64 4 7.6 0.28 2 0.8604 6.77 16 3.31 22 0.0100 0.41 6 9.0 0.30 2 0.6769 5.81 17 3.31 11 0.0110 0.84 5 7.4 0.30 3 1.0586 7.78 18 3.42 15 0.0120 0.93 4 7.3 0.31 1 0.7900 5.57 19 3.47 23 0.0121 0.66 4 7.3 0.28 2 0.7935 6.23 20 3.57 21 0.0108 0.52 6 8.3 0.38 1 0.6268 5.74 Ave 2.63 14 0.0090 0.56 4 7.0 0.30 1 0.7032 6.17 +/- 0.76 7 0.0024 0.19 1 0.8 0.03 1 0.1301 1.17 Min 1.39 2 0.0042 0.22 2 5.7 0.28 0 0.5362 4.82 Max 3.57 23 0.0121 0.93 6 9.0 0.38 3 1.0586 8.64 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: 85 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: 7.46E+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 : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% 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 : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% 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: 1.88E+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 : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 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, 4318 upper limits, 6535 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3050 of 27028 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 3001 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12243 of 27028 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12091 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11735 of 27028 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11484 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11964 upper limits added, 212/566 at lower/upper bound, average 4.46 A. 6252 duplicate distance restraints deleted. 1970 ambiguous distance restraints replaced by 3069 unambiguous ones. 2746 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4065 upper limits, 4065 assignments. Distance bounds: All : 4065 100.0% Intraresidue, |i-j|=0 : 738 18.2% Sequential, |i-j|=1 : 1089 26.8% Short-range, |i-j|<=1 : 1827 44.9% Medium-range, 1<|i-j|<5: 1270 31.2% Long-range, |i-j|>=5 : 968 23.8% Limit -2.99 A : 73 1.8% Limit 3.00-3.99 A : 937 23.1% Limit 4.00-4.99 A : 1315 32.3% Limit 5.00-5.99 A : 1025 25.2% Limit 6.00- A : 715 17.6% 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. Distance restraint file "cycle7.upl" read, 4065 upper limits, 4065 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 20 s, f = 10.6799. Structure annealed in 19 s, f = 1.47974. Structure annealed in 19 s, f = 1.78614. Structure annealed in 19 s, f = 5.31764. Structure annealed in 20 s, f = 9.76650. Structure annealed in 20 s, f = 9.94614. Structure annealed in 19 s, f = 7.56689. Structure annealed in 20 s, f = 5.39913. Structure annealed in 20 s, f = 10.3543. Structure annealed in 19 s, f = 3.20276. Structure annealed in 19 s, f = 6.54291. Structure annealed in 20 s, f = 5.62727. Structure annealed in 19 s, f = 9.27612. Structure annealed in 19 s, f = 4.32512. Structure annealed in 19 s, f = 6.86379. Structure annealed in 19 s, f = 9.54698. Structure annealed in 19 s, f = 9.86467. Structure annealed in 19 s, f = 1.87024. Structure annealed in 19 s, f = 8.20978. Structure annealed in 20 s, f = 8.46024. Structure annealed in 19 s, f = 4.03480. Structure annealed in 20 s, f = 8.24679. Structure annealed in 19 s, f = 1.88308. Structure annealed in 19 s, f = 9.70260. Structure annealed in 19 s, f = 1.73079. Structure annealed in 19 s, f = 3.30962. Structure annealed in 20 s, f = 1.79380. Structure annealed in 20 s, f = 107.664. Structure annealed in 19 s, f = 4.80033. Structure annealed in 19 s, f = 7.98737. Structure annealed in 19 s, f = 2.99680. Structure annealed in 19 s, f = 2.37888. Structure annealed in 19 s, f = 1.29672. Structure annealed in 19 s, f = 5.67677. Structure annealed in 19 s, f = 2.87896. Structure annealed in 19 s, f = 2.02430. Structure annealed in 19 s, f = 7.36356. Structure annealed in 19 s, f = 5.55733. Structure annealed in 20 s, f = 4.15906. Structure annealed in 20 s, f = 120.446. Structure annealed in 19 s, f = 1.43217. Structure annealed in 19 s, f = 2.77357. Structure annealed in 19 s, f = 3.35305. Structure annealed in 19 s, f = 5.03141. Structure annealed in 20 s, f = 118.061. Structure annealed in 19 s, f = 5.22743. Structure annealed in 19 s, f = 2.70260. Structure annealed in 20 s, f = 6.81289. Structure annealed in 19 s, f = 1.45526. Structure annealed in 19 s, f = 5.15725. Structure annealed in 20 s, f = 4.74113. Structure annealed in 20 s, f = 7.56684. Structure annealed in 20 s, f = 6.15737. Structure annealed in 20 s, f = 114.040. Structure annealed in 20 s, f = 49.4078. Structure annealed in 19 s, f = 8.57944. Structure annealed in 19 s, f = 7.84299. Structure annealed in 19 s, f = 11.0654. Structure annealed in 19 s, f = 5.51199. Structure annealed in 19 s, f = 1.23976. Structure annealed in 19 s, f = 2.90908. Structure annealed in 19 s, f = 13.6345. Structure annealed in 19 s, f = 7.22043. Structure annealed in 19 s, f = 7.05459. Structure annealed in 19 s, f = 6.12390. Structure annealed in 19 s, f = 6.42490. Structure annealed in 19 s, f = 1.72994. Structure annealed in 19 s, f = 4.58361. Structure annealed in 19 s, f = 6.44197. Structure annealed in 19 s, f = 3.16187. Structure annealed in 20 s, f = 7.73875. Structure annealed in 19 s, f = 2.05327. Structure annealed in 19 s, f = 5.43116. Structure annealed in 19 s, f = 2.55045. Structure annealed in 19 s, f = 4.48254. Structure annealed in 19 s, f = 6.83610. Structure annealed in 19 s, f = 6.06615. Structure annealed in 19 s, f = 5.29496. Structure annealed in 19 s, f = 2.04479. Structure annealed in 19 s, f = 1.30394. Structure annealed in 19 s, f = 3.85858. Structure annealed in 19 s, f = 15.8598. Structure annealed in 19 s, f = 8.88772. Structure annealed in 19 s, f = 5.21336. Structure annealed in 19 s, f = 5.97228. Structure annealed in 19 s, f = 9.61147. Structure annealed in 19 s, f = 1.41827. Structure annealed in 19 s, f = 3.29636. Structure annealed in 19 s, f = 11.3187. Structure annealed in 19 s, f = 1.69800. Structure annealed in 20 s, f = 9.60978. Structure annealed in 19 s, f = 9.54479. Structure annealed in 19 s, f = 10.3204. Structure annealed in 19 s, f = 4.01125. Structure annealed in 19 s, f = 2.96080. Structure annealed in 19 s, f = 5.99184. Structure annealed in 19 s, f = 6.24337. Structure annealed in 20 s, f = 5.46881. Structure annealed in 19 s, f = 1.46821. Structure annealed in 19 s, f = 5.78067. 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 1.24 5 0.0057 0.22 3 5.1 0.28 0 0.4328 3.88 2 1.30 8 0.0062 0.29 2 4.8 0.29 1 0.6378 6.25 3 1.30 10 0.0063 0.22 3 4.9 0.30 0 0.4382 3.69 4 1.42 13 0.0074 0.28 2 5.4 0.29 0 0.5130 4.76 5 1.43 9 0.0071 0.30 2 5.5 0.29 0 0.4636 3.92 6 1.46 11 0.0085 0.38 3 4.2 0.30 0 0.4829 4.86 7 1.47 13 0.0065 0.17 2 5.9 0.29 0 0.4409 3.45 8 1.48 11 0.0089 0.43 3 4.2 0.28 0 0.3711 3.17 9 1.70 13 0.0079 0.29 4 5.9 0.29 1 0.6745 5.12 10 1.73 13 0.0080 0.30 2 6.1 0.29 2 0.7113 6.35 11 1.73 11 0.0078 0.32 3 6.5 0.29 0 0.5837 4.54 12 1.79 15 0.0087 0.29 2 6.5 0.29 0 0.5414 4.27 13 1.79 12 0.0088 0.41 2 6.7 0.28 0 0.4765 3.46 14 1.87 10 0.0085 0.41 3 6.7 0.29 0 0.5431 4.96 15 1.88 14 0.0090 0.32 2 6.8 0.29 0 0.5691 3.89 16 2.02 6 0.0070 0.35 5 7.0 0.29 1 0.5891 5.42 17 2.04 15 0.0095 0.37 3 6.9 0.30 0 0.6150 4.56 18 2.05 18 0.0099 0.46 2 6.2 0.30 1 0.7079 6.56 19 2.38 22 0.0115 0.43 2 6.6 0.29 0 0.6388 4.21 20 2.55 14 0.0112 0.60 5 6.4 0.28 1 0.6904 6.45 Ave 1.73 12 0.0082 0.34 3 5.9 0.29 0 0.5561 4.69 +/- 0.35 4 0.0015 0.09 1 0.9 0.01 1 0.0993 1.03 Min 1.24 5 0.0057 0.17 2 4.2 0.28 0 0.3711 3.17 Max 2.55 22 0.0115 0.60 5 7.0 0.30 2 0.7113 6.56 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: 80 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, 4065 upper limits, 4065 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 0.8981 20 ******************** swapped 27 GLN HB2 HB3 0.9589 20 ******************** swapped 30 GLU HB2 HB3 1.2976 20 -------------------- as input 32 ILE HG12 HG13 2.8921 20 -------------------- as input 36 LYS HB2 HB3 1.2720 20 ******************** swapped 36 LYS HG2 HG3 0.5751 20 -------------------- as input 36 LYS HD2 HD3 1.6634 20 -------------------- as input 37 ILE HG12 HG13 0.9877 20 -------------------- as input 38 SER HB2 HB3 0.3015 20 -------------------- as input 39 LYS HB2 HB3 0.3095 20 -------------------- as input 39 LYS HG2 HG3 0.3498 20 -------------------- as input 42 LEU HB2 HB3 1.6602 20 ******************** swapped 44 GLU HG2 HG3 1.9072 20 ******************** swapped 47 ASP HB2 HB3 0.6593 20 ******************** swapped 49 LEU HB2 HB3 0.8871 20 -------------------- as input 53 LEU HB2 HB3 0.3605 20 ******************** swapped 53 LEU QD1 QD2 16.9358 20 -------------------- as input 55 GLU HB2 HB3 2.7633 20 -------------------- as input 56 PRO HD2 HD3 2.4989 20 -------------------- as input 58 PRO HB2 HB3 0.3295 20 -------------------- as input 58 PRO HG2 HG3 0.6824 20 -------------------- as input 58 PRO HD2 HD3 3.1555 20 -------------------- as input 61 GLN HB2 HB3 1.0661 20 -------------------- as input 62 LEU HB2 HB3 1.4941 20 -------------------- as input 66 GLY HA2 HA3 3.9626 20 -------------------- as input 67 HIS HB2 HB3 0.2596 20 ******************** swapped 68 GLN HB2 HB3 3.6878 20 ******************** swapped 68 GLN HG2 HG3 0.8475 20 -------------------- as input 69 LEU HB2 HB3 3.6155 20 ******************** swapped 70 LEU HB2 HB3 3.0380 20 ******************** swapped 71 ASP HB2 HB3 0.3594 20 -------------------- as input 73 CYS HB2 HB3 0.2963 20 -------------------- as input 75 GLY HA2 HA3 0.3966 20 -------------------- as input 76 TYR HB2 HB3 0.9349 20 ******************** swapped 80 ILE HG12 HG13 1.9674 20 ******************** swapped 81 PRO HB2 HB3 0.9282 20 ******************** swapped 81 PRO HD2 HD3 3.8527 20 -------------------- as input 82 GLN HG2 HG3 1.1925 20 ******************** swapped 84 ARG HB2 HB3 1.6291 20 -------------------- as input 85 ASN HB2 HB3 0.8257 20 ******************** swapped 86 LYS HB2 HB3 0.4945 20 -------------------- as input 86 LYS HG2 HG3 1.0891 20 ******************** swapped 87 PHE HB2 HB3 6.3260 20 -------------------- as input 90 ARG HB2 HB3 0.5593 20 -------------------- as input 90 ARG HG2 HG3 0.8508 20 -------------------- as input 91 GLU HB2 HB3 1.1055 20 ******************** swapped 91 GLU HG2 HG3 0.3279 20 -------------------- as input 95 LYS HB2 HB3 2.0953 20 -------------------- as input 96 LEU HB2 HB3 1.5477 20 -------------------- as input 97 GLU HB2 HB3 2.2140 20 ******************** swapped 97 GLU HG2 HG3 2.0911 20 -------------------- as input 98 LEU HB2 HB3 0.2025 20 -------------------- as input 100 LEU HB2 HB3 3.7738 20 -------------------- as input 101 GLN HB2 HB3 0.3671 20 -------------------- as input 101 GLN HG2 HG3 3.0092 20 ******************** swapped 101 GLN HE21 HE22 0.7811 20 ******************** swapped 102 GLU HB2 HB3 0.5937 20 ******************** swapped 102 GLU HG2 HG3 0.2463 20 ******************** swapped 103 LEU HB2 HB3 4.2180 20 -------------------- as input 104 GLN HB2 HB3 6.0068 20 -------------------- as input 104 GLN HE21 HE22 0.5396 20 ******************** swapped 111 GLY HA2 HA3 0.5091 20 -------------------- as input 113 PRO HB2 HB3 0.3394 20 ******************** swapped 113 PRO HG2 HG3 2.0446 20 ******************** swapped 113 PRO HD2 HD3 1.0311 20 -------------------- as input 114 GLY HA2 HA3 0.5424 20 -------------------- as input 116 ASN HB2 HB3 1.6014 20 -------------------- as input 116 ASN HD21 HD22 5.5848 20 ******************** swapped 117 PRO HB2 HB3 1.7978 20 ******************** swapped 119 LEU HB2 HB3 2.9113 20 ******************** swapped 120 ASN HD21 HD22 0.7960 20 -------------------- as input 121 ASN HD21 HD22 0.5216 20 -------------------- as input 122 LEU HB2 HB3 1.9781 20 ******************** swapped 123 LEU HB2 HB3 1.2190 20 ******************** swapped 125 CYS HB2 HB3 5.1468 20 -------------------- as input 127 GLN HB2 HB3 1.9497 20 ******************** swapped 128 GLU HB2 HB3 1.4100 20 ******************** swapped 129 ILE HG12 HG13 0.4328 20 ******************** swapped 131 ASP HB2 HB3 0.3518 20 -------------------- as input 134 GLN HG2 HG3 2.3164 20 -------------------- as input 134 GLN HE21 HE22 1.6784 20 ******************** swapped 135 ARG HG2 HG3 1.5615 20 -------------------- as input 82 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, 106 stereospecific assignments. Number of modified restraints: 4065 Distance restraint file "final.upl" written, 4065 upper limits, 4065 assignments. Distance bounds: All : 4065 100.0% Intraresidue, |i-j|=0 : 768 18.9% Sequential, |i-j|=1 : 1075 26.4% Short-range, |i-j|<=1 : 1843 45.3% Medium-range, 1<|i-j|<5: 1264 31.1% Long-range, |i-j|>=5 : 958 23.6% Limit -2.99 A : 86 2.1% Limit 3.00-3.99 A : 974 24.0% Limit 4.00-4.99 A : 1378 33.9% Limit 5.00-5.99 A : 1005 24.7% Limit 6.00- A : 622 15.3% 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. 106 stereospecific assignments defined. Distance restraint file "final.upl" read, 4065 upper limits, 4065 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 20 s, f = 1.23961. Structure annealed in 19 s, f = 2.49820. Structure annealed in 20 s, f = 6.59537. Structure annealed in 20 s, f = 4.10378. Structure annealed in 20 s, f = 1.20923. Structure annealed in 20 s, f = 2.14001. Structure annealed in 20 s, f = 4.93909. Structure annealed in 20 s, f = 4.27279. Structure annealed in 19 s, f = 1.95882. Structure annealed in 20 s, f = 2.08776. Structure annealed in 20 s, f = 1.71279. Structure annealed in 19 s, f = 1.59627. Structure annealed in 20 s, f = 6.85372. Structure annealed in 19 s, f = 1.48607. Structure annealed in 20 s, f = 1.74049. Structure annealed in 19 s, f = 1.87381. Structure annealed in 19 s, f = 1.75814. Structure annealed in 20 s, f = 3.84858. Structure annealed in 20 s, f = 1.37326. Structure annealed in 20 s, f = 1.16825. Structure annealed in 20 s, f = 1.01709. Structure annealed in 20 s, f = 1.01005. Structure annealed in 20 s, f = 1.12892. Structure annealed in 20 s, f = 1.69072. Structure annealed in 19 s, f = 2.12383. Structure annealed in 19 s, f = 4.81699. Structure annealed in 20 s, f = 0.858978. Structure annealed in 20 s, f = 1.00870. Structure annealed in 19 s, f = 4.09062. Structure annealed in 20 s, f = 3.12768. Structure annealed in 20 s, f = 0.865553. Structure annealed in 20 s, f = 3.39869. Structure annealed in 19 s, f = 1.37946. Structure annealed in 20 s, f = 1.31380. Structure annealed in 20 s, f = 5.71770. Structure annealed in 20 s, f = 8.22481. Structure annealed in 20 s, f = 1.82521. Structure annealed in 20 s, f = 3.45108. Structure annealed in 20 s, f = 1.52446. Structure annealed in 20 s, f = 0.965169. Structure annealed in 20 s, f = 1.25489. Structure annealed in 20 s, f = 1.23190. Structure annealed in 20 s, f = 2.82652. Structure annealed in 20 s, f = 3.13099. Structure annealed in 19 s, f = 2.22771. Structure annealed in 20 s, f = 5.49635. Structure annealed in 19 s, f = 1.08514. Structure annealed in 20 s, f = 1.31813. Structure annealed in 19 s, f = 1.11992. Structure annealed in 20 s, f = 4.94175. Structure annealed in 20 s, f = 2.43350. Structure annealed in 20 s, f = 0.952158. Structure annealed in 19 s, f = 0.893377. Structure annealed in 19 s, f = 1.16552. Structure annealed in 20 s, f = 1.31842. Structure annealed in 20 s, f = 0.976810. Structure annealed in 20 s, f = 1.00528. Structure annealed in 20 s, f = 1.48428. Structure annealed in 19 s, f = 3.32423. Structure annealed in 20 s, f = 3.39576. Structure annealed in 20 s, f = 5.76670. Structure annealed in 19 s, f = 2.98946. Structure annealed in 20 s, f = 1.29163. Structure annealed in 20 s, f = 1.23482. Structure annealed in 19 s, f = 1.29450. Structure annealed in 19 s, f = 1.00403. Structure annealed in 20 s, f = 2.63252. Structure annealed in 20 s, f = 1.54988. Structure annealed in 20 s, f = 4.35995. Structure annealed in 20 s, f = 3.39123. Structure annealed in 20 s, f = 4.33026. Structure annealed in 19 s, f = 1.56606. Structure annealed in 20 s, f = 5.14814. Structure annealed in 20 s, f = 1.41384. Structure annealed in 19 s, f = 1.78226. Structure annealed in 19 s, f = 5.30179. Structure annealed in 19 s, f = 3.18017. Structure annealed in 20 s, f = 1.43808. Structure annealed in 20 s, f = 1.10398. Structure annealed in 19 s, f = 2.74723. Structure annealed in 19 s, f = 4.48481. Structure annealed in 19 s, f = 1.54727. Structure annealed in 20 s, f = 2.97616. Structure annealed in 20 s, f = 124.070. Structure annealed in 20 s, f = 1.04025. Structure annealed in 20 s, f = 19.7939. Structure annealed in 20 s, f = 0.935519. Structure annealed in 19 s, f = 4.99389. Structure annealed in 19 s, f = 1.87299. Structure annealed in 19 s, f = 0.955762. Structure annealed in 20 s, f = 1.19685. Structure annealed in 20 s, f = 1.88146. Structure annealed in 20 s, f = 2.20483. Structure annealed in 20 s, f = 0.873517. Structure annealed in 19 s, f = 1.95955. Structure annealed in 20 s, f = 1.68239. Structure annealed in 20 s, f = 135.436. Structure annealed in 19 s, f = 2.66734. Structure annealed in 19 s, f = 5.29726. Structure annealed in 20 s, f = 18.8416. 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 0.86 4 0.0044 0.24 2 3.5 0.28 0 0.3716 3.40 2 0.87 3 0.0036 0.19 2 3.8 0.28 0 0.3728 3.33 3 0.87 4 0.0039 0.20 2 4.0 0.28 0 0.3521 3.15 4 0.89 5 0.0039 0.20 3 3.8 0.27 0 0.3879 3.38 5 0.94 6 0.0052 0.24 2 3.5 0.28 0 0.3856 3.44 6 0.95 5 0.0045 0.22 2 3.9 0.28 0 0.3498 3.08 7 0.96 6 0.0045 0.19 2 4.0 0.28 0 0.4629 3.77 8 0.97 5 0.0049 0.23 3 3.7 0.27 0 0.3967 3.66 9 0.98 7 0.0051 0.24 2 3.8 0.28 0 0.3540 3.25 10 1.00 8 0.0053 0.24 2 3.9 0.27 0 0.4704 4.00 11 1.01 5 0.0041 0.18 3 4.4 0.28 0 0.3394 2.90 12 1.01 8 0.0045 0.17 2 4.5 0.28 0 0.3758 3.33 13 1.01 5 0.0050 0.29 3 3.7 0.28 0 0.3464 3.18 14 1.02 8 0.0053 0.24 2 3.9 0.28 0 0.3884 3.47 15 1.04 5 0.0046 0.19 2 4.2 0.29 0 0.4566 3.53 16 1.09 5 0.0056 0.31 3 4.1 0.28 0 0.3686 3.35 17 1.10 8 0.0053 0.24 2 4.4 0.29 0 0.4552 3.45 18 1.12 8 0.0054 0.22 2 4.3 0.28 0 0.4557 3.70 19 1.13 7 0.0055 0.26 2 4.5 0.28 0 0.4696 3.63 20 1.17 10 0.0054 0.20 2 4.7 0.28 0 0.4606 3.73 Ave 1.00 6 0.0048 0.22 2 4.0 0.28 0 0.4010 3.44 +/- 8.78E-02 2 0.0006 0.04 0 0.3 0.00 0 0.0468 0.26 Min 0.86 3 0.0036 0.17 2 3.5 0.27 0 0.3394 2.90 Max 1.17 10 0.0056 0.31 3 4.7 0.29 0 0.4704 4.00 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 ------ --- --- --- --- 1 109 12 0 0 2 104 17 0 0 3 105 16 0 0 4 107 14 0 0 5 112 9 0 0 6 105 16 0 0 7 105 16 0 0 8 106 15 0 0 9 106 15 0 0 10 110 11 0 0 11 107 14 0 0 12 108 13 0 0 13 107 14 0 0 14 108 13 0 0 15 109 12 0 0 16 103 18 0 0 17 106 15 0 0 18 110 11 0 0 19 104 17 0 0 20 107 14 0 0 all 88.3% 11.7% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 56 s Total computation time: 626 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University