Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n001.bw03.cabm.rutgers.edu 2.6.23.1-21.fc7 #1 SMP Thu Nov 1 20:28:15 EDT 2007 x86_64 x86_64 x86_64 GNU/Linux. ##DISPLAY not set. ##running Linux LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University ]2;n001.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR5537/cyana/calc18ali4abs.peaks d2oc-final.prot modali1 prot.seq aliabs.peaks d2oc.prot modpk* rama.ps ali.peaks d2oc_sw-final.prot modsim runcleanAli* aronoe.peaks d2oc_sw.prot modsim1 runcleanAro* atomsw.cya* d2o.prot nnoe1.peaks runcleansim* AUTO.cya* final.aco nnoe2.peaks simc.peaks autorun.cya* final.ovw nnoe4abs.peaks simnoemod.peaks bb.jpg final.pdb nnoeabs.peaks simnoe.peaks bb.mml finalstereo.cya nnoe.peaks ssa.cya BeSureToREADME final.upl noeall.prot submit_cyana* cnoe1.peaks getfil* noec-final.prot talos1.aco cnoe2.peaks getsp* noec.prot talos2.aco cnoe4abs.peaks hb1.cya noec_sw-final.prot talos.aco cnoeabs.peaks hb2.cya noec_sw.prot talos.tab cnoe.peaks hb.awk noefold.prot test.bmrb cyanalog hr55hb1.upl noeonly.prot unc.peaks cycle0.upl hr55hb2.upl noe.prot unn.peaks cycle1.noa hr55.rdc noe.seq upl_c2d.cya* cycle1.ovw init.cya* noe_sw.prot upl_d2c.cya* cycle1.pdb logali overint.peaks cycle1.upl logsim pred1.tab cycle2.noa modali pred2.tab ___________________________________________________________________ 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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 : 428 8.0% Limit 3.00-3.99 A : 2454 46.1% Limit 4.00-4.99 A : 1830 34.4% Limit 5.00-5.99 A : 452 8.5% Limit 6.00- A : 159 3.0% Ramachandran angle restraints for 118 residues added. Rotamer angle restraints for 178 residues added. Angle restraint file "cycle.aco" written, 2186 restraints for 414 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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 38 s, f = 109.553. Structure annealed in 38 s, f = 116.100. Structure annealed in 38 s, f = 115.816. Structure annealed in 39 s, f = 114.713. Structure annealed in 36 s, f = 116.437. Structure annealed in 38 s, f = 121.116. Structure annealed in 37 s, f = 115.157. Structure annealed in 39 s, f = 117.400. Structure annealed in 40 s, f = 113.275. Structure annealed in 39 s, f = 111.140. Structure annealed in 39 s, f = 116.047. Structure annealed in 39 s, f = 112.385. Structure annealed in 39 s, f = 113.287. Structure annealed in 39 s, f = 127.398. Structure annealed in 39 s, f = 114.114. Structure annealed in 39 s, f = 114.082. Structure annealed in 39 s, f = 115.901. Structure annealed in 39 s, f = 114.340. Structure annealed in 39 s, f = 112.154. Structure annealed in 39 s, f = 114.167. Structure annealed in 38 s, f = 112.830. Structure annealed in 39 s, f = 110.590. Structure annealed in 38 s, f = 110.228. Structure annealed in 39 s, f = 117.677. Structure annealed in 39 s, f = 116.426. Structure annealed in 39 s, f = 114.443. Structure annealed in 39 s, f = 115.236. Structure annealed in 39 s, f = 110.541. Structure annealed in 39 s, f = 118.413. Structure annealed in 39 s, f = 117.364. Structure annealed in 38 s, f = 113.160. Structure annealed in 38 s, f = 112.052. Structure annealed in 38 s, f = 108.662. Structure annealed in 38 s, f = 115.014. Structure annealed in 39 s, f = 111.668. Structure annealed in 39 s, f = 107.297. Structure annealed in 39 s, f = 123.078. Structure annealed in 39 s, f = 121.977. Structure annealed in 38 s, f = 111.729. Structure annealed in 39 s, f = 112.442. Structure annealed in 39 s, f = 112.797. Structure annealed in 39 s, f = 109.531. Structure annealed in 39 s, f = 113.905. Structure annealed in 39 s, f = 118.386. Structure annealed in 39 s, f = 108.405. Structure annealed in 39 s, f = 124.564. Structure annealed in 39 s, f = 126.656. Structure annealed in 38 s, f = 117.229. Structure annealed in 39 s, f = 107.474. Structure annealed in 39 s, f = 116.868. Structure annealed in 39 s, f = 113.615. Structure annealed in 39 s, f = 114.540. Structure annealed in 39 s, f = 118.710. Structure annealed in 38 s, f = 109.675. Structure annealed in 38 s, f = 113.582. Structure annealed in 38 s, f = 106.537. Structure annealed in 36 s, f = 112.354. Structure annealed in 39 s, f = 120.279. Structure annealed in 38 s, f = 115.372. Structure annealed in 39 s, f = 117.706. Structure annealed in 38 s, f = 119.253. Structure annealed in 39 s, f = 115.898. Structure annealed in 38 s, f = 113.020. Structure annealed in 39 s, f = 116.283. Structure annealed in 38 s, f = 113.184. Structure annealed in 38 s, f = 115.590. Structure annealed in 39 s, f = 112.803. Structure annealed in 38 s, f = 110.404. Structure annealed in 39 s, f = 114.814. Structure annealed in 35 s, f = 110.993. Structure annealed in 38 s, f = 120.502. Structure annealed in 38 s, f = 114.610. Structure annealed in 39 s, f = 113.741. Structure annealed in 38 s, f = 110.763. Structure annealed in 38 s, f = 113.195. Structure annealed in 38 s, f = 117.143. Structure annealed in 39 s, f = 108.290. Structure annealed in 39 s, f = 110.919. Structure annealed in 38 s, f = 113.939. Structure annealed in 38 s, f = 114.251. Structure annealed in 39 s, f = 125.231. Structure annealed in 38 s, f = 115.760. Structure annealed in 38 s, f = 118.185. Structure annealed in 39 s, f = 113.168. Structure annealed in 39 s, f = 125.441. Structure annealed in 39 s, f = 131.761. Structure annealed in 38 s, f = 113.061. Structure annealed in 39 s, f = 115.681. Structure annealed in 38 s, f = 112.973. Structure annealed in 36 s, f = 117.983. Structure annealed in 38 s, f = 108.631. Structure annealed in 36 s, f = 109.834. Structure annealed in 38 s, f = 110.284. Structure annealed in 36 s, f = 112.710. Structure annealed in 36 s, f = 117.527. Structure annealed in 38 s, f = 112.999. Structure annealed in 36 s, f = 113.918. Structure annealed in 36 s, f = 109.199. Structure annealed in 38 s, f = 123.630. Structure annealed in 35 s, f = 111.757. 100 structures finished in 84 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 106.54 17 0.0519 1.72 0 0.0212 0.13 31 41.2 0.42 11 2.7586 17.74 2 107.30 17 0.0515 1.73 0 0.0239 0.18 50 44.8 0.46 11 2.9918 19.24 3 107.47 20 0.0521 1.73 0 0.0138 0.07 40 42.4 0.34 8 2.6369 22.46 4 108.29 22 0.0522 1.69 0 0.0247 0.13 37 42.2 0.44 12 2.6489 13.62 5 108.40 16 0.0518 1.69 0 0.0248 0.17 40 43.5 0.49 16 2.9002 11.48 6 108.63 21 0.0526 1.49 0 0.0176 0.15 29 41.2 0.42 11 2.2292 13.14 7 108.66 16 0.0518 1.73 0 0.0229 0.18 39 44.9 0.42 15 3.3183 20.42 8 109.20 20 0.0517 1.66 0 0.0247 0.14 48 47.8 0.51 12 2.8289 16.59 9 109.53 16 0.0522 1.72 0 0.0209 0.13 37 44.5 0.48 12 2.7344 19.10 10 109.55 20 0.0521 1.62 0 0.0166 0.15 44 44.1 0.41 15 3.2181 18.00 11 109.67 22 0.0525 1.69 0 0.0191 0.14 40 44.2 0.51 10 2.4619 12.70 12 109.83 16 0.0527 1.73 0 0.0065 0.06 37 39.9 0.36 16 3.0783 19.77 13 110.23 21 0.0522 1.61 0 0.0226 0.12 49 48.1 0.49 10 2.3657 13.17 14 110.28 21 0.0524 1.61 0 0.0148 0.11 43 43.3 0.42 18 3.1433 16.45 15 110.40 25 0.0525 1.53 0 0.0141 0.08 37 43.9 0.44 13 2.9247 19.10 16 110.54 19 0.0522 1.74 0 0.0236 0.18 42 45.2 0.42 14 3.2572 26.41 17 110.57 16 0.0523 1.54 0 0.0106 0.07 47 45.7 0.47 12 2.4323 14.15 18 110.76 17 0.0524 1.56 0 0.0221 0.17 51 46.1 0.46 12 2.4947 17.98 19 110.92 21 0.0526 1.40 0 0.0173 0.11 39 44.2 0.42 17 2.8431 12.19 20 110.99 22 0.0525 1.53 0 0.0234 0.17 41 45.0 0.45 14 2.5789 12.70 Ave 109.39 19 0.0522 1.64 0 0.0193 0.13 41 44.1 0.44 13 2.7923 16.82 +/- 1.26 3 0.0003 0.10 0 0.0051 0.04 6 2.0 0.04 3 0.3060 3.83 Min 106.54 16 0.0515 1.40 0 0.0065 0.06 29 39.9 0.34 8 2.2292 11.48 Max 110.99 25 0.0527 1.74 0 0.0248 0.18 51 48.1 0.51 18 3.3183 26.41 Cut 0.90 0.20 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 520 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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. 12007 upper limits added, 390/311 at lower/upper bound, average 4.10 A. 5809 duplicate distance restraints deleted. 1303 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4895 upper limits, 8816 assignments. Distance bounds: All : 4895 100.0% Intraresidue, |i-j|=0 : 1098 22.4% Sequential, |i-j|=1 : 1247 25.5% Short-range, |i-j|<=1 : 2345 47.9% Medium-range, 1<|i-j|<5: 1431 29.2% Long-range, |i-j|>=5 : 1119 22.9% Limit -2.99 A : 374 7.6% Limit 3.00-3.99 A : 1641 33.5% Limit 4.00-4.99 A : 1713 35.0% Limit 5.00-5.99 A : 814 16.6% Limit 6.00- A : 350 7.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle3.upl" read, 4895 upper limits, 8816 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 = 227.146. Structure annealed in 27 s, f = 200.368. Structure annealed in 27 s, f = 213.291. Structure annealed in 27 s, f = 192.647. Structure annealed in 27 s, f = 198.324. Structure annealed in 27 s, f = 217.489. Structure annealed in 27 s, f = 195.824. Structure annealed in 28 s, f = 252.035. Structure annealed in 28 s, f = 189.290. Structure annealed in 27 s, f = 196.692. Structure annealed in 27 s, f = 200.440. Structure annealed in 28 s, f = 221.699. Structure annealed in 28 s, f = 195.820. Structure annealed in 28 s, f = 198.595. Structure annealed in 28 s, f = 205.851. Structure annealed in 28 s, f = 191.959. Structure annealed in 28 s, f = 185.595. Structure annealed in 28 s, f = 206.974. Structure annealed in 27 s, f = 185.442. Structure annealed in 28 s, f = 186.757. Structure annealed in 27 s, f = 208.568. Structure annealed in 28 s, f = 197.219. Structure annealed in 27 s, f = 220.500. Structure annealed in 28 s, f = 233.147. Structure annealed in 27 s, f = 205.880. Structure annealed in 27 s, f = 194.505. Structure annealed in 28 s, f = 209.199. Structure annealed in 28 s, f = 224.179. Structure annealed in 28 s, f = 196.398. Structure annealed in 28 s, f = 194.805. Structure annealed in 28 s, f = 215.413. Structure annealed in 28 s, f = 218.529. Structure annealed in 28 s, f = 191.024. Structure annealed in 27 s, f = 197.896. Structure annealed in 28 s, f = 223.099. Structure annealed in 28 s, f = 204.439. Structure annealed in 27 s, f = 241.008. Structure annealed in 27 s, f = 210.572. Structure annealed in 27 s, f = 196.760. Structure annealed in 27 s, f = 221.387. Structure annealed in 27 s, f = 210.805. Structure annealed in 27 s, f = 201.715. Structure annealed in 28 s, f = 200.127. Structure annealed in 27 s, f = 210.675. Structure annealed in 28 s, f = 217.905. Structure annealed in 28 s, f = 206.866. Structure annealed in 28 s, f = 200.080. Structure annealed in 28 s, f = 204.531. Structure annealed in 27 s, f = 211.576. Structure annealed in 28 s, f = 206.271. Structure annealed in 28 s, f = 217.432. Structure annealed in 27 s, f = 206.559. Structure annealed in 28 s, f = 214.689. Structure annealed in 28 s, f = 196.727. Structure annealed in 27 s, f = 196.703. Structure annealed in 27 s, f = 210.667. Structure annealed in 28 s, f = 215.192. Structure annealed in 28 s, f = 186.643. Structure annealed in 27 s, f = 204.685. Structure annealed in 28 s, f = 198.035. Structure annealed in 27 s, f = 190.938. Structure annealed in 28 s, f = 208.524. Structure annealed in 27 s, f = 197.519. Structure annealed in 28 s, f = 199.968. Structure annealed in 28 s, f = 200.497. Structure annealed in 28 s, f = 216.082. Structure annealed in 28 s, f = 195.619. Structure annealed in 27 s, f = 205.933. Structure annealed in 28 s, f = 201.708. Structure annealed in 27 s, f = 191.285. Structure annealed in 28 s, f = 200.233. Structure annealed in 28 s, f = 220.280. Structure annealed in 28 s, f = 198.264. Structure annealed in 27 s, f = 193.089. Structure annealed in 28 s, f = 207.576. Structure annealed in 28 s, f = 201.497. Structure annealed in 28 s, f = 226.034. Structure annealed in 28 s, f = 198.893. Structure annealed in 28 s, f = 219.815. Structure annealed in 28 s, f = 197.369. Structure annealed in 27 s, f = 190.969. Structure annealed in 28 s, f = 207.865. Structure annealed in 28 s, f = 200.257. Structure annealed in 28 s, f = 203.047. Structure annealed in 27 s, f = 203.482. Structure annealed in 28 s, f = 216.226. Structure annealed in 28 s, f = 201.911. Structure annealed in 28 s, f = 197.007. Structure annealed in 27 s, f = 192.803. Structure annealed in 28 s, f = 193.997. Structure annealed in 27 s, f = 196.635. Structure annealed in 27 s, f = 216.879. Structure annealed in 28 s, f = 227.253. Structure annealed in 27 s, f = 215.453. Structure annealed in 28 s, f = 223.709. Structure annealed in 27 s, f = 194.027. Structure annealed in 28 s, f = 191.697. Structure annealed in 27 s, f = 205.713. Structure annealed in 27 s, f = 198.721. Structure annealed in 28 s, f = 208.231. 100 structures finished in 63 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 185.44 130 0.0917 1.70 2 0.0442 0.26 98 73.3 0.65 20 4.4924 24.47 2 185.60 140 0.0917 1.54 2 0.0418 0.23 105 76.5 0.71 22 4.0222 23.87 3 186.64 141 0.0933 1.66 0 0.0358 0.16 91 73.1 0.53 16 3.7874 24.68 4 186.76 139 0.0926 1.44 3 0.0491 0.24 105 75.2 0.50 21 4.0612 23.74 5 189.29 144 0.0939 1.49 1 0.0377 0.20 88 72.1 0.83 21 3.7733 24.99 6 190.94 133 0.0950 1.59 2 0.0430 0.28 84 67.4 0.48 22 3.8124 18.20 7 190.97 136 0.0940 2.04 3 0.0528 0.24 101 74.2 0.51 20 4.0726 25.11 8 191.02 132 0.0943 1.72 2 0.0388 0.22 88 73.7 0.51 17 3.8845 27.56 9 191.29 135 0.0936 1.63 4 0.0544 0.25 115 75.6 0.50 19 4.0487 24.52 10 191.70 135 0.0934 1.55 2 0.0396 0.26 117 76.9 0.60 21 4.0525 23.93 11 191.96 131 0.0938 2.01 2 0.0400 0.27 99 75.9 0.68 21 3.9454 22.03 12 192.65 136 0.0945 1.59 2 0.0400 0.28 108 75.1 0.52 23 4.0775 23.86 13 192.80 139 0.0938 1.73 1 0.0351 0.21 109 79.0 0.56 20 3.8397 24.31 14 193.09 136 0.0945 1.98 1 0.0333 0.20 111 76.2 0.48 20 3.8958 22.30 15 194.00 144 0.0943 1.52 2 0.0435 0.27 104 77.3 0.69 21 3.8884 21.77 16 194.03 149 0.0955 1.51 0 0.0292 0.14 96 74.1 0.58 17 3.5041 16.53 17 194.51 148 0.0945 1.59 1 0.0479 0.24 111 76.1 0.55 24 4.1157 23.51 18 194.81 140 0.0941 1.56 0 0.0317 0.17 115 80.5 0.58 17 4.0386 28.01 19 195.62 140 0.0954 1.54 2 0.0417 0.29 95 74.7 0.54 19 4.2204 23.39 20 195.82 139 0.0942 1.46 3 0.0533 0.30 113 79.1 0.66 29 4.0847 19.49 Ave 191.45 138 0.0939 1.64 2 0.0416 0.24 103 75.3 0.58 21 3.9809 23.31 +/- 3.14 5 0.0010 0.17 1 0.0069 0.04 10 2.7 0.09 3 0.1961 2.69 Min 185.44 130 0.0917 1.44 0 0.0292 0.14 84 67.4 0.48 16 3.5041 16.53 Max 195.82 149 0.0955 2.04 4 0.0544 0.30 117 80.5 0.83 29 4.4924 28.01 Cut 0.60 0.20 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 405 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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, 4895 upper limits, 8816 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12021 upper limits added, 322/321 at lower/upper bound, average 4.19 A. 6027 duplicate distance restraints deleted. 1270 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4724 upper limits, 8194 assignments. Distance bounds: All : 4724 100.0% Intraresidue, |i-j|=0 : 1075 22.8% Sequential, |i-j|=1 : 1202 25.4% Short-range, |i-j|<=1 : 2277 48.2% Medium-range, 1<|i-j|<5: 1377 29.1% Long-range, |i-j|>=5 : 1070 22.7% Limit -2.99 A : 274 5.8% Limit 3.00-3.99 A : 1376 29.1% Limit 4.00-4.99 A : 1649 34.9% Limit 5.00-5.99 A : 999 21.1% Limit 6.00- A : 424 9.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle4.upl" read, 4724 upper limits, 8194 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 = 13.2074. Structure annealed in 25 s, f = 14.5919. Structure annealed in 25 s, f = 12.2110. Structure annealed in 25 s, f = 13.0159. Structure annealed in 25 s, f = 15.1365. Structure annealed in 25 s, f = 17.2644. Structure annealed in 25 s, f = 14.3411. Structure annealed in 25 s, f = 12.8410. Structure annealed in 25 s, f = 14.4734. Structure annealed in 25 s, f = 16.7316. Structure annealed in 25 s, f = 19.3892. Structure annealed in 25 s, f = 13.9551. Structure annealed in 25 s, f = 10.8552. Structure annealed in 25 s, f = 12.7123. Structure annealed in 25 s, f = 20.2453. Structure annealed in 25 s, f = 13.4758. Structure annealed in 25 s, f = 13.0489. Structure annealed in 25 s, f = 11.7544. Structure annealed in 25 s, f = 12.2989. Structure annealed in 25 s, f = 14.5434. Structure annealed in 25 s, f = 15.0848. Structure annealed in 25 s, f = 20.0014. Structure annealed in 25 s, f = 106.530. Structure annealed in 25 s, f = 16.7885. Structure annealed in 25 s, f = 10.1535. Structure annealed in 25 s, f = 10.5321. Structure annealed in 25 s, f = 29.7113. Structure annealed in 25 s, f = 31.0805. Structure annealed in 25 s, f = 36.5997. Structure annealed in 25 s, f = 10.0925. Structure annealed in 25 s, f = 15.5429. Structure annealed in 25 s, f = 10.8551. Structure annealed in 25 s, f = 15.1435. Structure annealed in 25 s, f = 33.9106. Structure annealed in 25 s, f = 28.2059. Structure annealed in 25 s, f = 14.3761. Structure annealed in 25 s, f = 11.7329. Structure annealed in 25 s, f = 15.7318. Structure annealed in 25 s, f = 26.0251. Structure annealed in 25 s, f = 13.4568. Structure annealed in 25 s, f = 18.0821. Structure annealed in 25 s, f = 13.3293. Structure annealed in 25 s, f = 13.0161. Structure annealed in 25 s, f = 13.0799. Structure annealed in 25 s, f = 12.4966. Structure annealed in 25 s, f = 10.2817. Structure annealed in 25 s, f = 16.5030. Structure annealed in 25 s, f = 13.5895. Structure annealed in 25 s, f = 11.4860. Structure annealed in 25 s, f = 16.8099. Structure annealed in 25 s, f = 14.0443. Structure annealed in 25 s, f = 11.3373. Structure annealed in 25 s, f = 15.3863. Structure annealed in 25 s, f = 20.2896. Structure annealed in 25 s, f = 11.8545. Structure annealed in 25 s, f = 12.1506. Structure annealed in 25 s, f = 16.3950. Structure annealed in 25 s, f = 16.4910. Structure annealed in 25 s, f = 12.2015. Structure annealed in 25 s, f = 14.6563. Structure annealed in 24 s, f = 10.8698. Structure annealed in 25 s, f = 16.1365. Structure annealed in 25 s, f = 20.9641. Structure annealed in 25 s, f = 17.1597. Structure annealed in 25 s, f = 12.8345. Structure annealed in 25 s, f = 12.5748. Structure annealed in 25 s, f = 17.1420. Structure annealed in 25 s, f = 16.0802. Structure annealed in 25 s, f = 17.0347. Structure annealed in 25 s, f = 13.0244. Structure annealed in 25 s, f = 12.9051. Structure annealed in 25 s, f = 13.5995. Structure annealed in 25 s, f = 13.4399. Structure annealed in 25 s, f = 28.5191. Structure annealed in 25 s, f = 14.5775. Structure annealed in 25 s, f = 11.2895. Structure annealed in 25 s, f = 17.4796. Structure annealed in 26 s, f = 9.88095. Structure annealed in 25 s, f = 11.5515. Structure annealed in 25 s, f = 13.1383. Structure annealed in 25 s, f = 13.0145. Structure annealed in 25 s, f = 13.3026. Structure annealed in 25 s, f = 16.2106. Structure annealed in 25 s, f = 14.1708. Structure annealed in 25 s, f = 11.5973. Structure annealed in 25 s, f = 13.7543. Structure annealed in 25 s, f = 29.1787. Structure annealed in 25 s, f = 31.8426. Structure annealed in 25 s, f = 16.9016. Structure annealed in 25 s, f = 12.1836. Structure annealed in 25 s, f = 15.6768. Structure annealed in 25 s, f = 14.8571. Structure annealed in 25 s, f = 11.0076. Structure annealed in 24 s, f = 12.3702. Structure annealed in 25 s, f = 16.7524. Structure annealed in 25 s, f = 16.5534. Structure annealed in 25 s, f = 16.4316. Structure annealed in 25 s, f = 17.0397. Structure annealed in 24 s, f = 15.5253. Structure annealed in 24 s, f = 14.7644. 100 structures finished in 58 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 9.88 9 0.0166 0.69 0 0.0147 0.09 8 20.6 0.35 4 1.7962 17.16 2 10.09 12 0.0176 0.73 0 0.0145 0.10 9 20.2 0.30 4 1.7390 15.01 3 10.15 11 0.0174 0.74 0 0.0159 0.09 12 20.6 0.30 4 1.5480 11.31 4 10.28 13 0.0177 0.73 0 0.0195 0.12 10 20.7 0.31 4 1.5424 10.94 5 10.53 12 0.0184 0.68 0 0.0139 0.09 8 21.0 0.33 5 1.5270 11.65 6 10.86 9 0.0163 0.75 0 0.0151 0.10 17 22.7 0.36 5 1.8163 11.93 7 10.86 17 0.0186 0.61 0 0.0132 0.09 11 20.3 0.34 4 1.5494 11.56 8 10.87 5 0.0159 0.61 0 0.0170 0.11 16 22.5 0.38 5 1.8139 13.90 9 11.01 6 0.0163 0.75 0 0.0176 0.12 18 22.9 0.40 5 1.8042 13.01 10 11.29 13 0.0182 0.67 0 0.0181 0.13 12 22.8 0.33 3 1.4828 10.97 11 11.34 14 0.0191 0.91 0 0.0141 0.08 12 20.8 0.33 5 1.4559 11.61 12 11.49 13 0.0191 0.60 0 0.0156 0.10 9 22.0 0.32 5 1.6606 11.30 13 11.55 16 0.0192 0.73 0 0.0135 0.10 14 21.4 0.33 4 1.4871 10.56 14 11.60 13 0.0187 0.77 0 0.0105 0.08 15 22.7 0.34 5 1.6005 11.30 15 11.73 13 0.0192 0.74 0 0.0160 0.11 13 22.4 0.30 4 1.5368 11.24 16 11.75 12 0.0172 0.83 0 0.0158 0.11 18 23.9 0.37 5 1.9249 14.39 17 11.85 14 0.0180 0.56 0 0.0179 0.12 20 23.3 0.35 4 1.6602 12.39 18 12.15 13 0.0192 0.73 0 0.0139 0.09 14 23.4 0.30 4 1.5912 11.48 19 12.18 15 0.0192 0.67 0 0.0152 0.11 13 22.4 0.39 4 1.5650 11.53 20 12.20 20 0.0198 0.75 0 0.0150 0.09 13 22.7 0.32 5 1.6819 12.24 Ave 11.18 13 0.0181 0.71 0 0.0153 0.10 13 22.0 0.34 4 1.6392 12.27 +/- 0.71 3 0.0011 0.08 0 0.0020 0.01 3 1.1 0.03 1 0.1318 1.61 Min 9.88 5 0.0159 0.56 0 0.0105 0.08 8 20.2 0.30 3 1.4559 10.56 Max 12.20 20 0.0198 0.91 0 0.0195 0.13 20 23.9 0.40 5 1.9249 17.16 Cut 0.30 0.20 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 317 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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, 4724 upper limits, 8194 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11976 upper limits added, 331/326 at lower/upper bound, average 4.19 A. 6245 duplicate distance restraints deleted. 1213 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4518 upper limits, 7126 assignments. Distance bounds: All : 4518 100.0% Intraresidue, |i-j|=0 : 1050 23.2% Sequential, |i-j|=1 : 1139 25.2% Short-range, |i-j|<=1 : 2189 48.5% Medium-range, 1<|i-j|<5: 1309 29.0% Long-range, |i-j|>=5 : 1020 22.6% Limit -2.99 A : 273 6.0% Limit 3.00-3.99 A : 1312 29.0% Limit 4.00-4.99 A : 1544 34.2% Limit 5.00-5.99 A : 964 21.3% Limit 6.00- A : 423 9.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle5.upl" read, 4518 upper limits, 7126 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 = 5.92953. Structure annealed in 23 s, f = 12.2891. Structure annealed in 23 s, f = 9.88689. Structure annealed in 23 s, f = 4.63833. Structure annealed in 23 s, f = 4.37918. Structure annealed in 23 s, f = 4.49957. Structure annealed in 23 s, f = 6.40414. Structure annealed in 23 s, f = 6.77014. Structure annealed in 23 s, f = 5.22288. Structure annealed in 23 s, f = 2.88841. Structure annealed in 23 s, f = 4.26996. Structure annealed in 23 s, f = 4.76238. Structure annealed in 24 s, f = 7.48279. Structure annealed in 23 s, f = 7.13157. Structure annealed in 23 s, f = 5.52761. Structure annealed in 23 s, f = 5.39656. Structure annealed in 24 s, f = 9.44843. Structure annealed in 24 s, f = 4.47445. Structure annealed in 23 s, f = 7.92563. Structure annealed in 23 s, f = 4.28339. Structure annealed in 23 s, f = 4.08169. Structure annealed in 23 s, f = 7.14560. Structure annealed in 23 s, f = 21.0340. Structure annealed in 23 s, f = 5.90554. Structure annealed in 23 s, f = 7.01583. Structure annealed in 24 s, f = 7.44118. Structure annealed in 24 s, f = 161.206. Structure annealed in 23 s, f = 5.64088. Structure annealed in 23 s, f = 5.40271. Structure annealed in 23 s, f = 12.5667. Structure annealed in 23 s, f = 8.06170. Structure annealed in 23 s, f = 4.68037. Structure annealed in 24 s, f = 6.61387. Structure annealed in 24 s, f = 11.8951. Structure annealed in 23 s, f = 8.33568. Structure annealed in 23 s, f = 9.43873. Structure annealed in 23 s, f = 4.23376. Structure annealed in 23 s, f = 8.03944. Structure annealed in 23 s, f = 5.06843. Structure annealed in 24 s, f = 3.33538. Structure annealed in 24 s, f = 5.61831. Structure annealed in 23 s, f = 10.0086. Structure annealed in 23 s, f = 8.21591. Structure annealed in 23 s, f = 8.20404. Structure annealed in 24 s, f = 8.33150. Structure annealed in 23 s, f = 6.36094. Structure annealed in 23 s, f = 4.45665. Structure annealed in 23 s, f = 8.51149. Structure annealed in 23 s, f = 6.58634. Structure annealed in 23 s, f = 10.6276. Structure annealed in 23 s, f = 8.92019. Structure annealed in 23 s, f = 5.35110. Structure annealed in 23 s, f = 5.54296. Structure annealed in 23 s, f = 8.26046. Structure annealed in 23 s, f = 8.99756. Structure annealed in 23 s, f = 6.66802. Structure annealed in 23 s, f = 4.71311. Structure annealed in 23 s, f = 21.6709. Structure annealed in 23 s, f = 5.37098. Structure annealed in 23 s, f = 6.24007. Structure annealed in 23 s, f = 7.85904. Structure annealed in 23 s, f = 7.22693. Structure annealed in 24 s, f = 9.75324. Structure annealed in 23 s, f = 10.6430. Structure annealed in 23 s, f = 7.56111. Structure annealed in 23 s, f = 4.08032. Structure annealed in 23 s, f = 4.65495. Structure annealed in 23 s, f = 6.59872. Structure annealed in 23 s, f = 5.11670. Structure annealed in 23 s, f = 6.71540. Structure annealed in 23 s, f = 9.45865. Structure annealed in 23 s, f = 6.93065. Structure annealed in 23 s, f = 5.63651. Structure annealed in 23 s, f = 8.62988. Structure annealed in 23 s, f = 9.94647. Structure annealed in 23 s, f = 3.95206. Structure annealed in 23 s, f = 5.37041. Structure annealed in 24 s, f = 92.2517. Structure annealed in 23 s, f = 8.17332. Structure annealed in 23 s, f = 4.46547. Structure annealed in 23 s, f = 4.58348. Structure annealed in 23 s, f = 6.86072. Structure annealed in 23 s, f = 5.18342. Structure annealed in 23 s, f = 3.62749. Structure annealed in 23 s, f = 5.34785. Structure annealed in 23 s, f = 13.2299. Structure annealed in 23 s, f = 24.9545. Structure annealed in 23 s, f = 7.68731. Structure annealed in 23 s, f = 6.91062. Structure annealed in 23 s, f = 7.60967. Structure annealed in 23 s, f = 6.37367. Structure annealed in 23 s, f = 4.40790. Structure annealed in 23 s, f = 4.96806. Structure annealed in 23 s, f = 4.01312. Structure annealed in 23 s, f = 4.33827. Structure annealed in 23 s, f = 7.44046. Structure annealed in 23 s, f = 8.08928. Structure annealed in 23 s, f = 5.89853. Structure annealed in 23 s, f = 4.16304. Structure annealed in 23 s, f = 3.90979. 100 structures finished in 52 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 2.89 17 0.0078 0.51 0 0.0027 0.02 6 9.7 0.33 2 0.7724 5.88 2 3.34 17 0.0085 0.51 0 0.0039 0.03 6 10.6 0.33 2 0.8138 6.32 3 3.63 18 0.0102 0.71 0 0.0029 0.03 5 10.5 0.29 2 0.9747 7.36 4 3.91 22 0.0097 0.49 0 0.0062 0.05 7 11.7 0.34 1 0.8280 5.54 5 3.95 17 0.0107 0.56 0 0.0035 0.03 6 10.8 0.29 2 0.9123 5.80 6 4.01 19 0.0109 0.52 0 0.0052 0.03 5 11.0 0.30 3 1.1019 7.96 7 4.08 26 0.0107 0.59 0 0.0057 0.04 5 12.2 0.30 2 0.8621 6.05 8 4.08 15 0.0115 1.10 0 0.0043 0.03 6 10.3 0.34 1 0.7539 5.34 9 4.16 23 0.0118 0.84 0 0.0046 0.03 5 11.1 0.30 1 0.8920 5.47 10 4.23 24 0.0111 0.61 0 0.0029 0.03 8 11.5 0.30 2 1.0455 6.97 11 4.27 28 0.0108 0.60 0 0.0017 0.02 6 12.4 0.30 2 0.9841 5.24 12 4.28 22 0.0120 0.67 0 0.0041 0.04 6 10.8 0.29 1 0.8462 5.17 13 4.34 28 0.0110 0.49 0 0.0039 0.03 7 11.5 0.33 2 0.9950 7.85 14 4.38 21 0.0115 0.58 0 0.0030 0.03 7 11.6 0.30 2 0.9885 7.38 15 4.41 21 0.0123 0.88 0 0.0039 0.03 5 11.3 0.31 2 0.9204 6.16 16 4.46 20 0.0120 0.91 0 0.0032 0.03 7 11.8 0.29 2 0.8798 5.91 17 4.47 20 0.0121 0.78 0 0.0024 0.02 8 11.1 0.32 1 0.7610 5.20 18 4.47 25 0.0116 0.88 0 0.0061 0.06 6 12.6 0.29 2 0.9612 5.34 19 4.50 30 0.0114 0.49 0 0.0061 0.05 6 12.5 0.30 2 1.0614 8.09 20 4.58 24 0.0112 0.59 0 0.0064 0.05 8 12.5 0.30 3 1.1366 7.58 Ave 4.12 22 0.0109 0.66 0 0.0041 0.03 6 11.4 0.31 2 0.9245 6.33 +/- 0.41 4 0.0011 0.17 0 0.0014 0.01 1 0.8 0.02 1 0.1096 1.00 Min 2.89 15 0.0078 0.49 0 0.0017 0.02 5 9.7 0.29 1 0.7539 5.17 Max 4.58 30 0.0123 1.10 0 0.0064 0.06 8 12.6 0.34 3 1.1366 8.09 Cut 0.10 0.20 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 181 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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, 4518 upper limits, 7126 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11935 upper limits added, 329/329 at lower/upper bound, average 4.19 A. 6380 duplicate distance restraints deleted. 1170 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4385 upper limits, 6534 assignments. Distance bounds: All : 4385 100.0% Intraresidue, |i-j|=0 : 1040 23.7% Sequential, |i-j|=1 : 1111 25.3% Short-range, |i-j|<=1 : 2151 49.1% Medium-range, 1<|i-j|<5: 1269 28.9% Long-range, |i-j|>=5 : 965 22.0% Limit -2.99 A : 280 6.4% Limit 3.00-3.99 A : 1261 28.8% Limit 4.00-4.99 A : 1476 33.7% Limit 5.00-5.99 A : 944 21.5% Limit 6.00- A : 422 9.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle6.upl" read, 4385 upper limits, 6534 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 = 2.41760. Structure annealed in 22 s, f = 7.79554. Structure annealed in 22 s, f = 6.94142. Structure annealed in 22 s, f = 1.34931. Structure annealed in 22 s, f = 2.40378. Structure annealed in 22 s, f = 4.91154. Structure annealed in 22 s, f = 4.17621. Structure annealed in 22 s, f = 5.17030. Structure annealed in 23 s, f = 1.72246. Structure annealed in 23 s, f = 1.48847. Structure annealed in 22 s, f = 4.61124. Structure annealed in 23 s, f = 6.82412. Structure annealed in 22 s, f = 2.55852. Structure annealed in 23 s, f = 6.71237. Structure annealed in 22 s, f = 2.26061. Structure annealed in 22 s, f = 5.96960. Structure annealed in 22 s, f = 4.08899. Structure annealed in 22 s, f = 1.66860. Structure annealed in 23 s, f = 2.95495. Structure annealed in 22 s, f = 10.7219. Structure annealed in 22 s, f = 5.47344. Structure annealed in 23 s, f = 6.17961. Structure annealed in 22 s, f = 7.68382. Structure annealed in 22 s, f = 2.19509. Structure annealed in 23 s, f = 108.982. Structure annealed in 22 s, f = 2.37209. Structure annealed in 22 s, f = 1.76663. Structure annealed in 22 s, f = 3.93532. Structure annealed in 23 s, f = 108.177. Structure annealed in 23 s, f = 5.85791. Structure annealed in 22 s, f = 2.37622. Structure annealed in 22 s, f = 1.62603. Structure annealed in 22 s, f = 2.95231. Structure annealed in 23 s, f = 3.98566. Structure annealed in 22 s, f = 5.29938. Structure annealed in 22 s, f = 7.79364. Structure annealed in 22 s, f = 17.8814. Structure annealed in 22 s, f = 2.91937. Structure annealed in 22 s, f = 1.56292. Structure annealed in 22 s, f = 8.26326. Structure annealed in 22 s, f = 4.10042. Structure annealed in 22 s, f = 4.61464. Structure annealed in 22 s, f = 1.70820. Structure annealed in 22 s, f = 4.76558. Structure annealed in 22 s, f = 5.11167. Structure annealed in 23 s, f = 8.23216. Structure annealed in 22 s, f = 5.84438. Structure annealed in 22 s, f = 4.70408. Structure annealed in 22 s, f = 7.85025. Structure annealed in 22 s, f = 3.84464. Structure annealed in 22 s, f = 2.21397. Structure annealed in 22 s, f = 9.14361. Structure annealed in 22 s, f = 5.37330. Structure annealed in 22 s, f = 5.74431. Structure annealed in 22 s, f = 8.82671. Structure annealed in 22 s, f = 4.76529. Structure annealed in 22 s, f = 5.14921. Structure annealed in 22 s, f = 4.61150. Structure annealed in 22 s, f = 3.15781. Structure annealed in 22 s, f = 3.88542. Structure annealed in 23 s, f = 1.66991. Structure annealed in 22 s, f = 5.61565. Structure annealed in 22 s, f = 1.78692. Structure annealed in 23 s, f = 1.51135. Structure annealed in 22 s, f = 2.21274. Structure annealed in 22 s, f = 3.51042. Structure annealed in 23 s, f = 5.56319. Structure annealed in 22 s, f = 1.54306. Structure annealed in 22 s, f = 4.98354. Structure annealed in 22 s, f = 4.84611. Structure annealed in 22 s, f = 7.63903. Structure annealed in 23 s, f = 6.57770. Structure annealed in 23 s, f = 1.57696. Structure annealed in 23 s, f = 113.463. Structure annealed in 23 s, f = 3.01299. Structure annealed in 22 s, f = 4.59065. Structure annealed in 22 s, f = 9.17924. Structure annealed in 22 s, f = 7.30700. Structure annealed in 22 s, f = 3.23551. Structure annealed in 22 s, f = 4.60650. Structure annealed in 22 s, f = 3.33886. Structure annealed in 22 s, f = 4.95986. Structure annealed in 22 s, f = 5.50819. Structure annealed in 22 s, f = 3.60278. Structure annealed in 22 s, f = 5.88322. Structure annealed in 22 s, f = 3.20192. Structure annealed in 22 s, f = 2.69584. Structure annealed in 22 s, f = 3.67979. Structure annealed in 22 s, f = 3.68237. Structure annealed in 22 s, f = 2.79637. Structure annealed in 22 s, f = 4.23761. Structure annealed in 22 s, f = 1.97127. Structure annealed in 22 s, f = 2.05311. Structure annealed in 22 s, f = 3.61817. Structure annealed in 22 s, f = 5.71380. Structure annealed in 22 s, f = 8.18533. Structure annealed in 22 s, f = 3.69186. Structure annealed in 22 s, f = 3.31430. Structure annealed in 23 s, f = 5.95043. Structure annealed in 22 s, f = 6.12769. 100 structures finished in 51 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.35 2 0.0033 0.13 0 0.0021 0.02 2 6.6 0.30 0 0.5016 3.60 2 1.49 5 0.0045 0.22 0 0.0018 0.02 2 6.6 0.30 0 0.4746 3.18 3 1.51 6 0.0040 0.16 0 0.0017 0.02 2 6.7 0.30 0 0.4478 3.26 4 1.54 8 0.0051 0.24 0 0.0004 0.00 3 6.7 0.30 0 0.5013 3.88 5 1.56 5 0.0051 0.34 0 0.0009 0.01 2 6.7 0.30 0 0.5629 4.41 6 1.58 8 0.0049 0.25 0 0.0011 0.01 3 6.7 0.30 1 0.6263 6.00 7 1.63 6 0.0050 0.37 0 0.0010 0.01 2 6.9 0.30 0 0.5383 3.54 8 1.67 7 0.0044 0.20 0 0.0013 0.01 4 6.8 0.30 0 0.5062 3.87 9 1.67 5 0.0049 0.37 0 0.0010 0.01 3 6.6 0.30 0 0.5417 3.34 10 1.71 8 0.0051 0.29 0 0.0015 0.01 2 7.3 0.30 0 0.4827 3.76 11 1.72 9 0.0059 0.38 0 0.0014 0.01 2 7.1 0.30 0 0.4929 3.05 12 1.77 7 0.0052 0.27 0 0.0020 0.02 2 7.9 0.30 0 0.5685 4.00 13 1.79 5 0.0046 0.34 0 0.0017 0.01 4 7.2 0.30 0 0.5143 3.58 14 1.97 10 0.0058 0.34 0 0.0018 0.02 2 7.9 0.30 0 0.5617 4.52 15 2.05 11 0.0069 0.37 0 0.0007 0.01 3 7.5 0.30 0 0.5053 3.55 16 2.20 13 0.0070 0.35 0 0.0015 0.01 4 7.8 0.30 0 0.4915 2.54 17 2.21 7 0.0063 0.34 0 0.0014 0.01 4 8.4 0.30 0 0.5893 3.85 18 2.21 13 0.0078 0.65 0 0.0014 0.01 2 7.4 0.30 0 0.5726 3.89 19 2.26 15 0.0074 0.41 0 0.0028 0.03 2 8.5 0.30 1 0.6792 6.00 20 2.37 7 0.0077 0.58 0 0.0020 0.02 3 8.1 0.30 0 0.5697 3.72 Ave 1.81 8 0.0055 0.33 0 0.0015 0.01 3 7.3 0.30 0 0.5364 3.88 +/- 0.30 3 0.0012 0.12 0 0.0005 0.01 1 0.6 0.00 0 0.0545 0.83 Min 1.35 2 0.0033 0.13 0 0.0004 0.00 2 6.6 0.30 0 0.4478 2.54 Max 2.37 15 0.0078 0.65 0 0.0028 0.03 4 8.5 0.30 1 0.6792 6.00 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 169 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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, 4385 upper limits, 6534 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 2838 of 24445 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 2775 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 11017 of 24445 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 10848 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 10590 of 24445 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 10336 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11930 upper limits added, 330/326 at lower/upper bound, average 4.19 A. 6412 duplicate distance restraints deleted. 1666 ambiguous distance restraints replaced by 2595 unambiguous ones. 2387 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4060 upper limits, 4060 assignments. Distance bounds: All : 4060 100.0% Intraresidue, |i-j|=0 : 814 20.0% Sequential, |i-j|=1 : 1065 26.2% Short-range, |i-j|<=1 : 1879 46.3% Medium-range, 1<|i-j|<5: 1256 30.9% Long-range, |i-j|>=5 : 925 22.8% Limit -2.99 A : 168 4.1% Limit 3.00-3.99 A : 1083 26.7% Limit 4.00-4.99 A : 1301 32.0% Limit 5.00-5.99 A : 945 23.3% Limit 6.00- A : 561 13.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle7.upl" read, 4060 upper limits, 4060 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 = 6.05478. Structure annealed in 19 s, f = 3.69289. Structure annealed in 19 s, f = 8.23022. Structure annealed in 19 s, f = 128.335. Structure annealed in 19 s, f = 5.82116. Structure annealed in 20 s, f = 17.9166. Structure annealed in 19 s, f = 5.38917. Structure annealed in 19 s, f = 5.98322. Structure annealed in 20 s, f = 5.35217. Structure annealed in 19 s, f = 2.63680. Structure annealed in 20 s, f = 6.56728. Structure annealed in 19 s, f = 6.75173. Structure annealed in 20 s, f = 2.27762. Structure annealed in 19 s, f = 1.81967. Structure annealed in 19 s, f = 1.97566. Structure annealed in 19 s, f = 10.5119. Structure annealed in 19 s, f = 1.74675. Structure annealed in 20 s, f = 165.038. Structure annealed in 20 s, f = 2.80836. Structure annealed in 19 s, f = 4.51264. Structure annealed in 19 s, f = 2.17646. Structure annealed in 19 s, f = 3.91435. Structure annealed in 19 s, f = 8.56641. Structure annealed in 19 s, f = 7.38531. Structure annealed in 19 s, f = 2.61813. Structure annealed in 19 s, f = 8.31851. Structure annealed in 19 s, f = 11.6356. Structure annealed in 20 s, f = 7.01260. Structure annealed in 19 s, f = 1.63338. Structure annealed in 20 s, f = 5.19515. Structure annealed in 20 s, f = 17.8763. Structure annealed in 19 s, f = 12.8664. Structure annealed in 19 s, f = 13.4731. Structure annealed in 20 s, f = 137.183. Structure annealed in 19 s, f = 9.38818. Structure annealed in 19 s, f = 7.54206. Structure annealed in 19 s, f = 11.0723. Structure annealed in 19 s, f = 5.60824. Structure annealed in 20 s, f = 9.01932. Structure annealed in 19 s, f = 3.27930. Structure annealed in 19 s, f = 7.10116. Structure annealed in 20 s, f = 6.08800. Structure annealed in 19 s, f = 5.85093. Structure annealed in 20 s, f = 23.5034. Structure annealed in 19 s, f = 4.86040. Structure annealed in 19 s, f = 4.11941. Structure annealed in 19 s, f = 6.90221. Structure annealed in 20 s, f = 13.9276. Structure annealed in 19 s, f = 8.71487. Structure annealed in 19 s, f = 8.33211. Structure annealed in 19 s, f = 9.47345. Structure annealed in 20 s, f = 15.2028. Structure annealed in 19 s, f = 6.71677. Structure annealed in 19 s, f = 3.50030. Structure annealed in 20 s, f = 121.720. Structure annealed in 19 s, f = 6.74478. Structure annealed in 19 s, f = 5.09144. Structure annealed in 20 s, f = 126.639. Structure annealed in 20 s, f = 8.66468. Structure annealed in 19 s, f = 4.00519. Structure annealed in 19 s, f = 12.4133. Structure annealed in 19 s, f = 1.42216. Structure annealed in 19 s, f = 4.61430. Structure annealed in 19 s, f = 5.81015. Structure annealed in 19 s, f = 4.90902. Structure annealed in 19 s, f = 3.81792. Structure annealed in 19 s, f = 5.91097. Structure annealed in 19 s, f = 10.0059. Structure annealed in 19 s, f = 3.07002. Structure annealed in 19 s, f = 3.46627. Structure annealed in 19 s, f = 7.84129. Structure annealed in 19 s, f = 3.77242. Structure annealed in 19 s, f = 5.86019. Structure annealed in 19 s, f = 4.72113. Structure annealed in 19 s, f = 1.38643. Structure annealed in 19 s, f = 3.11406. Structure annealed in 19 s, f = 3.43851. Structure annealed in 19 s, f = 5.39632. Structure annealed in 20 s, f = 18.8052. Structure annealed in 19 s, f = 3.07830. Structure annealed in 19 s, f = 9.15607. Structure annealed in 19 s, f = 1.35672. Structure annealed in 19 s, f = 6.06200. Structure annealed in 19 s, f = 8.59656. Structure annealed in 19 s, f = 3.43655. Structure annealed in 19 s, f = 5.23237. Structure annealed in 19 s, f = 7.77216. Structure annealed in 19 s, f = 8.97029. Structure annealed in 19 s, f = 7.23904. Structure annealed in 19 s, f = 12.1384. Structure annealed in 19 s, f = 9.32375. Structure annealed in 19 s, f = 5.26510. Structure annealed in 19 s, f = 2.10626. Structure annealed in 19 s, f = 8.57685. Structure annealed in 20 s, f = 128.616. Structure annealed in 19 s, f = 7.37674. Structure annealed in 20 s, f = 126.532. Structure annealed in 19 s, f = 4.13359. Structure annealed in 19 s, f = 1.75502. Structure annealed in 19 s, f = 1.08558. 100 structures finished in 45 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.09 2 0.0036 0.14 0 0.0033 0.02 2 5.3 0.30 0 0.4592 2.99 2 1.36 6 0.0058 0.26 0 0.0014 0.01 2 5.8 0.30 0 0.5034 3.00 3 1.39 8 0.0072 0.47 0 0.0021 0.02 2 5.2 0.30 0 0.4276 2.79 4 1.42 11 0.0069 0.26 0 0.0027 0.02 3 5.7 0.30 0 0.4609 3.12 5 1.63 9 0.0068 0.21 0 0.0024 0.01 2 6.7 0.30 0 0.4848 3.15 6 1.75 11 0.0076 0.36 0 0.0025 0.01 3 6.2 0.31 0 0.4300 3.27 7 1.76 9 0.0080 0.42 0 0.0024 0.02 2 7.1 0.30 0 0.5648 3.51 8 1.82 9 0.0089 0.44 0 0.0013 0.01 3 6.2 0.30 0 0.4372 2.51 9 1.98 12 0.0095 0.43 0 0.0003 0.00 3 6.4 0.30 0 0.4597 3.31 10 2.11 13 0.0082 0.34 0 0.0035 0.03 2 8.0 0.30 0 0.4482 2.52 11 2.18 12 0.0107 0.49 0 0.0007 0.01 2 5.9 0.30 1 0.7915 8.89 12 2.28 12 0.0111 0.48 0 0.0021 0.02 2 6.4 0.30 1 0.6693 6.49 13 2.62 14 0.0129 0.74 0 0.0017 0.01 3 6.0 0.33 0 0.4656 3.06 14 2.64 29 0.0125 0.47 0 0.0035 0.03 2 6.9 0.30 1 0.7534 6.88 15 2.81 9 0.0086 0.49 0 0.0008 0.01 7 7.6 0.36 1 0.8456 5.53 16 3.07 27 0.0135 0.44 0 0.0031 0.02 3 8.3 0.29 0 0.5254 3.55 17 3.08 17 0.0130 0.59 0 0.0006 0.01 4 7.8 0.29 0 0.4665 2.67 18 3.11 23 0.0137 0.91 0 0.0011 0.01 3 7.7 0.30 0 0.4242 2.21 19 3.28 28 0.0134 0.40 0 0.0139 0.12 3 8.6 0.34 0 0.6259 3.60 20 3.44 17 0.0117 0.48 0 0.0003 0.00 7 7.9 0.36 2 0.9653 6.58 Ave 2.24 14 0.0097 0.44 0 0.0025 0.02 3 6.8 0.31 0 0.5604 3.98 +/- 0.70 7 0.0029 0.17 0 0.0028 0.02 1 1.0 0.02 1 0.1567 1.79 Min 1.09 2 0.0036 0.14 0 0.0003 0.00 2 5.2 0.29 0 0.4242 2.21 Max 3.44 29 0.0137 0.91 0 0.0139 0.12 7 8.6 0.36 2 0.9653 8.89 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 152 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. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 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, 4060 upper limits, 4060 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 1.9480 20 ******************** swapped 19 LYS HG2 HG3 2.2878 20 -------------------- as input 24 LYS HB2 HB3 0.9948 20 -------------------- as input 24 LYS HG2 HG3 0.8266 20 -------------------- as input 26 LYS HB2 HB3 0.8649 20 -------------------- as input 27 GLN HB2 HB3 0.8567 20 -------------------- as input 30 GLU HB2 HB3 1.5619 20 -------------------- as input 32 ILE HG12 HG13 1.8998 20 -------------------- as input 33 SER HB2 HB3 2.6133 20 ******************** swapped 35 ASP HB2 HB3 0.6183 20 -------------------- as input 36 LYS HB2 HB3 3.1067 20 -------------------- as input 36 LYS HG2 HG3 0.8252 20 -------------------- as input 36 LYS HD2 HD3 10.1295 20 -------------------- as input 37 ILE HG12 HG13 2.7704 20 -------------------- as input 39 LYS HB2 HB3 0.2505 20 ******************** swapped 39 LYS HG2 HG3 2.1363 20 ******************** swapped 42 LEU HB2 HB3 1.8217 20 ******************** swapped 43 LEU HB2 HB3 0.6426 20 -------------------- as input 47 ASP HB2 HB3 0.9893 20 ******************** swapped 48 LEU HB2 HB3 1.2119 20 ******************** swapped 49 LEU HB2 HB3 0.7994 20 -------------------- as input 51 SER HB2 HB3 0.3399 20 ******************** swapped 53 LEU QD1 QD2 19.8630 20 -------------------- as input 55 GLU HB2 HB3 2.6966 20 -------------------- as input 55 GLU HG2 HG3 0.7367 20 ******************** swapped 56 PRO HB2 HB3 1.5911 20 ******************** swapped 56 PRO HG2 HG3 0.3005 20 -------------------- as input 56 PRO HD2 HD3 3.0864 20 -------------------- as input 58 PRO HG2 HG3 0.6395 20 -------------------- as input 58 PRO HD2 HD3 2.0941 20 -------------------- as input 66 GLY HA2 HA3 2.8541 20 -------------------- as input 67 HIS HB2 HB3 0.4504 20 ******************** swapped 68 GLN HE21 HE22 0.6681 20 -------------------- as input 69 LEU HB2 HB3 3.9865 20 -------------------- as input 70 LEU HB2 HB3 2.6094 20 -------------------- as input 73 CYS HB2 HB3 0.8719 20 -------------------- as input 75 GLY HA2 HA3 0.5322 20 -------------------- as input 76 TYR HB2 HB3 1.7568 20 ******************** swapped 80 ILE HG12 HG13 2.0105 20 -------------------- as input 81 PRO HB2 HB3 0.8383 20 ******************** swapped 81 PRO HD2 HD3 0.2749 20 -------------------- as input 84 ARG HB2 HB3 1.1632 20 ******************** swapped 85 ASN HB2 HB3 3.3431 20 -------------------- as input 85 ASN HD21 HD22 0.2316 20 ******************** swapped 86 LYS HB2 HB3 1.5344 20 ******************** swapped 86 LYS HG2 HG3 1.8741 20 ******************** swapped 86 LYS HD2 HD3 6.1540 20 -------------------- as input 86 LYS HE2 HE3 3.3318 20 ******************** swapped 87 PHE HB2 HB3 6.6308 20 -------------------- as input 90 ARG HB2 HB3 1.6164 20 -------------------- as input 90 ARG HG2 HG3 0.5772 20 -------------------- as input 91 GLU HB2 HB3 3.9052 20 ******************** swapped 91 GLU HG2 HG3 0.5902 20 -------------------- as input 95 LYS HB2 HB3 4.6786 20 -------------------- as input 95 LYS HG2 HG3 0.3361 20 -------------------- as input 96 LEU HB2 HB3 1.7745 20 -------------------- as input 97 GLU HB2 HB3 0.8136 20 -------------------- as input 100 LEU HB2 HB3 4.4211 20 -------------------- as input 101 GLN HB2 HB3 0.9477 20 -------------------- as input 101 GLN HG2 HG3 1.9548 20 -------------------- as input 101 GLN HE21 HE22 0.6306 20 ******************** swapped 102 GLU HB2 HB3 0.6814 20 ******************** swapped 102 GLU HG2 HG3 1.3417 20 ******************** swapped 103 LEU HB2 HB3 4.4109 20 -------------------- as input 104 GLN HB2 HB3 4.3967 20 -------------------- as input 104 GLN HG2 HG3 2.9109 20 ******************** swapped 104 GLN HE21 HE22 0.6492 20 ******************** swapped 111 GLY HA2 HA3 0.2534 20 ******************** swapped 113 PRO HB2 HB3 0.2646 20 ******************** swapped 113 PRO HG2 HG3 2.5306 20 ******************** swapped 113 PRO HD2 HD3 0.6719 20 -------------------- as input 114 GLY HA2 HA3 1.5499 20 -------------------- as input 116 ASN HB2 HB3 1.3438 20 -------------------- as input 116 ASN HD21 HD22 5.8234 20 ******************** swapped 117 PRO HB2 HB3 2.8701 20 ******************** swapped 117 PRO HG2 HG3 0.2262 20 -------------------- as input 117 PRO HD2 HD3 0.2499 20 -------------------- as input 119 LEU HB2 HB3 2.3889 20 ******************** swapped 120 ASN HD21 HD22 1.4444 20 -------------------- as input 121 ASN HB2 HB3 2.8484 20 ******************** swapped 122 LEU HB2 HB3 3.0260 20 -------------------- as input 123 LEU HB2 HB3 1.6504 20 ******************** swapped 125 CYS HB2 HB3 5.3716 20 -------------------- as input 127 GLN HB2 HB3 2.2599 20 ******************** swapped 128 GLU HB2 HB3 3.3894 20 ******************** swapped 128 GLU HG2 HG3 2.4235 20 -------------------- as input 129 ILE HG12 HG13 0.4457 20 -------------------- as input 131 ASP HB2 HB3 1.1475 20 -------------------- as input 134 GLN HB2 HB3 1.2129 20 -------------------- as input 134 GLN HG2 HG3 4.0886 20 -------------------- as input 134 GLN HE21 HE22 2.7112 20 ******************** swapped 91 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, 115 stereospecific assignments. Number of modified restraints: 4190 Distance restraint file "final.upl" written, 4084 upper limits, 4084 assignments. Distance bounds: All : 4190 100.0% Intraresidue, |i-j|=0 : 838 20.0% Sequential, |i-j|=1 : 1060 25.3% Short-range, |i-j|<=1 : 1898 45.3% Medium-range, 1<|i-j|<5: 1366 32.6% Long-range, |i-j|>=5 : 926 22.1% Limit -2.99 A : 283 6.8% Limit 3.00-3.99 A : 1138 27.2% Limit 4.00-4.99 A : 1349 32.2% Limit 5.00-5.99 A : 919 21.9% Limit 6.00- A : 501 12.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H LEU 48 - O GLU 44 added. Restraints for hydrogen bond H SER 50 - O ALA 46 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H GLN 68 - O ASP 64 added. Restraints for hydrogen bond H LEU 69 - O THR 65 added. Restraints for hydrogen bond H LEU 70 - O GLY 66 added. Restraints for hydrogen bond H ASP 71 - O HIS 67 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H ALA 88 - O ARG 84 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H ALA 92 - O ALA 88 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O GLU 91 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 100 - O LEU 96 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H LEU 103 - O SER 99 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H LEU 123 - O LEU 119 added. Restraints for hydrogen bond H SER 124 - O ASN 120 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Restraints for hydrogen bond H VAL 133 - O ILE 129 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. 115 stereospecific assignments defined. Distance restraint file "final.upl" read, 4084 upper limits, 4084 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 = 5.79580. Structure annealed in 20 s, f = 3.68490. Structure annealed in 20 s, f = 194.450. Structure annealed in 20 s, f = 4.76438. Structure annealed in 20 s, f = 193.040. Structure annealed in 20 s, f = 4.82241. Structure annealed in 20 s, f = 4.43028. Structure annealed in 20 s, f = 3.61012. Structure annealed in 20 s, f = 4.17884. Structure annealed in 20 s, f = 5.55331. Structure annealed in 20 s, f = 6.19481. Structure annealed in 20 s, f = 123.340. Structure annealed in 20 s, f = 3.46400. Structure annealed in 20 s, f = 3.61937. Structure annealed in 20 s, f = 7.13451. Structure annealed in 20 s, f = 6.61768. Structure annealed in 20 s, f = 3.60800. Structure annealed in 20 s, f = 4.52058. Structure annealed in 20 s, f = 5.61563. Structure annealed in 20 s, f = 4.79904. Structure annealed in 20 s, f = 4.38437. Structure annealed in 20 s, f = 4.41751. Structure annealed in 20 s, f = 121.190. Structure annealed in 20 s, f = 6.93354. Structure annealed in 20 s, f = 4.50469. Structure annealed in 20 s, f = 5.49752. Structure annealed in 20 s, f = 191.442. Structure annealed in 20 s, f = 4.23641. Structure annealed in 20 s, f = 4.75300. Structure annealed in 20 s, f = 3.73390. Structure annealed in 20 s, f = 3.90543. Structure annealed in 20 s, f = 126.705. Structure annealed in 20 s, f = 4.34996. Structure annealed in 20 s, f = 3.72873. Structure annealed in 20 s, f = 195.944. Structure annealed in 20 s, f = 4.26098. Structure annealed in 20 s, f = 5.41505. Structure annealed in 20 s, f = 4.78311. Structure annealed in 20 s, f = 6.08560. Structure annealed in 20 s, f = 3.64491. Structure annealed in 20 s, f = 4.39889. Structure annealed in 20 s, f = 3.94712. Structure annealed in 20 s, f = 5.35901. Structure annealed in 20 s, f = 4.85671. Structure annealed in 20 s, f = 3.96816. Structure annealed in 20 s, f = 3.61807. Structure annealed in 20 s, f = 4.62523. Structure annealed in 20 s, f = 5.53855. Structure annealed in 20 s, f = 4.05789. Structure annealed in 20 s, f = 4.08180. Structure annealed in 20 s, f = 4.81819. Structure annealed in 20 s, f = 4.80746. Structure annealed in 20 s, f = 4.44078. Structure annealed in 20 s, f = 5.09663. Structure annealed in 20 s, f = 4.79058. Structure annealed in 20 s, f = 4.78458. Structure annealed in 20 s, f = 3.53351. Structure annealed in 20 s, f = 4.76778. Structure annealed in 20 s, f = 4.81338. Structure annealed in 20 s, f = 4.39149. Structure annealed in 20 s, f = 6.24356. Structure annealed in 20 s, f = 3.83364. Structure annealed in 20 s, f = 4.78630. Structure annealed in 20 s, f = 26.4940. Structure annealed in 20 s, f = 3.79001. Structure annealed in 20 s, f = 4.62915. Structure annealed in 20 s, f = 5.93457. Structure annealed in 20 s, f = 4.36111. Structure annealed in 20 s, f = 4.33207. Structure annealed in 20 s, f = 3.71043. Structure annealed in 20 s, f = 4.94026. Structure annealed in 20 s, f = 136.752. Structure annealed in 20 s, f = 4.29003. Structure annealed in 20 s, f = 4.44448. Structure annealed in 20 s, f = 4.58761. Structure annealed in 20 s, f = 3.85122. Structure annealed in 20 s, f = 3.59000. Structure annealed in 20 s, f = 3.47006. Structure annealed in 20 s, f = 4.97874. Structure annealed in 20 s, f = 6.25054. Structure annealed in 20 s, f = 3.85937. Structure annealed in 20 s, f = 6.21831. Structure annealed in 20 s, f = 7.35332. Structure annealed in 20 s, f = 3.71022. Structure annealed in 20 s, f = 5.37886. Structure annealed in 19 s, f = 6.37303. Structure annealed in 20 s, f = 3.64990. Structure annealed in 20 s, f = 7.20170. Structure annealed in 20 s, f = 193.786. Structure annealed in 20 s, f = 4.40933. Structure annealed in 20 s, f = 3.61290. Structure annealed in 20 s, f = 3.66578. Structure annealed in 20 s, f = 4.19698. Structure annealed in 20 s, f = 3.66044. Structure annealed in 20 s, f = 130.735. Structure annealed in 20 s, f = 5.19762. Structure annealed in 20 s, f = 5.45913. Structure annealed in 20 s, f = 4.51461. Structure annealed in 20 s, f = 4.36116. Structure annealed in 20 s, f = 3.83039. 100 structures finished in 46 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 3.46 46 0.0139 0.34 0 0.0004 0.00 3 8.9 0.28 0 0.6144 3.43 2 3.47 48 0.0141 0.35 0 0.0000 0.00 3 8.8 0.28 0 0.6168 3.70 3 3.53 45 0.0140 0.34 0 0.0000 0.00 4 9.1 0.30 0 0.5937 3.13 4 3.59 48 0.0143 0.35 0 0.0002 0.00 3 9.0 0.28 0 0.7238 4.30 5 3.61 46 0.0143 0.36 0 0.0010 0.01 3 9.1 0.30 1 0.7138 5.21 6 3.61 43 0.0142 0.34 0 0.0001 0.00 4 9.1 0.27 0 0.6659 4.28 7 3.61 48 0.0140 0.35 0 0.0006 0.01 3 9.7 0.28 0 0.6342 3.25 8 3.62 45 0.0142 0.36 0 0.0003 0.00 4 9.3 0.29 0 0.6378 3.63 9 3.62 48 0.0142 0.35 0 0.0011 0.01 2 9.2 0.29 0 0.6406 3.53 10 3.64 45 0.0141 0.34 0 0.0000 0.00 4 9.1 0.29 0 0.6770 4.05 11 3.65 43 0.0144 0.37 0 0.0005 0.00 3 8.9 0.28 1 0.6702 5.04 12 3.66 45 0.0141 0.34 0 0.0001 0.00 6 9.5 0.28 0 0.6284 4.01 13 3.67 53 0.0143 0.34 0 0.0000 0.00 4 9.2 0.30 0 0.6102 3.30 14 3.68 46 0.0144 0.34 0 0.0001 0.00 4 9.3 0.28 0 0.6497 3.88 15 3.71 47 0.0145 0.35 0 0.0007 0.01 4 9.2 0.30 0 0.6462 4.79 16 3.71 46 0.0142 0.36 0 0.0007 0.01 3 9.6 0.29 0 0.7023 4.90 17 3.73 45 0.0144 0.43 0 0.0000 0.00 4 9.2 0.28 0 0.6045 3.53 18 3.73 49 0.0146 0.35 0 0.0000 0.00 3 9.1 0.28 0 0.6394 4.04 19 3.79 50 0.0147 0.35 0 0.0006 0.01 3 9.5 0.28 0 0.6058 3.63 20 3.83 48 0.0146 0.43 0 0.0000 0.00 5 9.6 0.28 0 0.5602 3.73 Ave 3.65 47 0.0143 0.36 0 0.0003 0.00 4 9.2 0.28 0 0.6417 3.97 +/- 9.08E-02 2 0.0002 0.03 0 0.0003 0.00 1 0.2 0.01 0 0.0403 0.60 Min 3.46 43 0.0139 0.34 0 0.0000 0.00 2 8.8 0.27 0 0.5602 3.13 Max 3.83 53 0.0147 0.43 0 0.0011 0.01 6 9.7 0.30 1 0.7238 5.21 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 104 16 1 0 2 100 20 1 0 3 99 21 1 0 4 96 24 1 0 5 103 18 0 0 6 101 20 0 0 7 99 22 0 0 8 106 14 1 0 9 102 18 1 0 10 103 17 1 0 11 100 21 0 0 12 103 18 0 0 13 103 18 0 0 14 98 22 1 0 15 101 18 2 0 16 99 22 0 0 17 106 15 0 0 18 103 18 0 0 19 105 16 0 0 20 107 14 0 0 all 84.2% 15.4% 0.4% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 67 s Total computation time: 1812 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University