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/HR4394/cyana/calc26aali4abs.peaks cycle1.upl nnoeabs.peaks aliabs-cycle7.peaks cycle.aco nnoe.peaks aliabs-cycle7-ref.peaks d2oc.prot noeall.prot aliabs.peaks d2oc_sw-final.prot noec.prot alimod.peaks d2oc_sw.prot noec_sw-final.prot ali.peaks d2o.prot noec_sw.prot aromod.peaks demo.ovw noefold.prot aronoe.peaks demo.pdb noe.prot aro.peaks final.aco noe.seq atomsw.cya* final.ovw noe_sw.prot AUTO.cya* final.pdb overint.peaks autorun.cya* finalstereo.cya pegrdc CALC.cya* final.upl pred1.tab cleanlogali FindTensor.cya* ramaplot.ps cleanlogaro getfil rama.ps cleanlogC hb1.cya rdc1 cleanlogN hb.awk rdc2 cleanlogsim hr4394rdc1 rdc3 cnoe1.peaks hr43hb1.upl rdc.awk cnoe2.peaks hr43.rdc runcleanAli* cnoe4abs.peaks hy2.cya runcleanAro* cnoeabs-cycle7.peaks init.cya* runcleansim* cnoeabs-cycle7-ref.peaks modali simc.peaks cnoeabs.peaks modali1 simnoemod.peaks cnoe.peaks modaro simnoe.peaks cyanalog modaro1 sr115c.pdb cyana-mpi-software.e2173250 modC ssa.cya cyana-mpi-software.e2173251 modC1 submit_cyana* cyana-mpi-software.e2173252 modN talos2.aco cyana-mpi-software.e2191647 modN1 talos.aco cyana-mpi-software.o2173250 modpk tensor cyana-mpi-software.o2173251 modsim test.ovw cyana-mpi-software.o2173252 modsim1 unc.peaks cyana-mpi-software.o2191647 nnoe1.peaks unn.peaks cycle0.upl nnoe2.peaks upl_c2d.cya* cycle1.noa nnoe4abs.peaks upl_d2c.cya* cycle1.ovw nnoeabs-cycle7.peaks cycle1.pdb nnoeabs-cycle7-ref.peaks ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-08 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 MET 11 H ASP 13 H HIS 14 H HE1 GLY 15 H ASP 16 H TRP 17 H HD1 HE3 THR 18 H TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE GLN 25 H LEU 26 H TYR 27 H GLU 28 H LEU 29 H GLY 31 H ASP 32 H LYS 34 H ARG 35 H QD PHE 43 H SER 44 H LYS 48 H ARG 49 H GLY 50 H THR 51 H VAL 53 H ASN 54 H ARG 55 H HB2 ILE 56 H ILE 58 H MET 59 H ALA 60 H LYS 61 H GLN 62 H VAL 63 H LEU 64 H ASP 65 H TYR 70 QE LEU 79 H ASN 84 H LYS 85 H LYS 86 H TRP 88 H ARG 89 H GLU 90 H ILE 91 H THR 92 H LYS 93 H GLY 94 H LEU 95 H ASN 96 H THR 99 H SER 100 H ILE 101 H THR 102 H SER 103 H ALA 104 H ALA 105 H PHE 106 H THR 107 H LEU 108 H ARG 109 H THR 110 H GLN 111 H TYR 117 HB2 CYS 121 H HG GLU 122 H LYS 123 H ARG 124 H GLY 125 H LEU 126 H SER 127 H ASN 128 H ASN 130 H GLU 131 H LEU 132 H GLN 133 H ALA 134 H ALA 135 H ILE 136 H ASP 137 H SER 138 H ASN 139 H ARG 140 H ARG 141 H GLU 142 H GLY 143 H ARG 144 H ARG 145 H 155 missing chemical shifts, completeness 81.9%. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4795 0.000 0.000 0.022 0.001 0 0.030 2 7471 0.000 0.000 0.017 0.001 0 0.020 3 7471 0.000 0.000 0.262 0.015 0 0.600 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 : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1697 0.000 0.000 0.026 0.002 0 0.030 2 2339 0.000 0.000 0.003 0.000 0 0.020 3 2339 0.000 0.000 0.000 0.000 0 0.600 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, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG1 VAL 82 -1.114 7.40 0.81 0.26 -0.27 1.54 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3804 0.000 0.000 0.019 0.001 0 0.030 2 5987 0.000 0.000 0.021 0.000 1 0.020 3 5987 0.000 0.000 0.148 0.002 0 0.600 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 10740 2 -0.021 HD3 ARG 109 1 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 6 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 6 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. CB CG CB-CG Ptrans Pcis Result PRO 12: 31.89 27.30 4.59 1.000 0.000 trans PRO 33: 32.01 27.30 4.71 0.999 0.001 trans PRO 52: 32.05 27.30 4.75 0.999 0.001 trans PRO 57: 31.87 27.60 4.27 1.000 0.000 trans PRO 98: 32.00 27.30 4.70 1.000 0.000 trans PRO 118: 30.04 28.90 1.14 1.000 0.000 trans PRO 129: 31.98 27.79 4.19 1.000 0.000 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle1.upl" read, 7544 upper limits, 33474 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13628 upper limits added, 188/936 at lower/upper bound, average 4.36 A. 5409 duplicate distance restraints deleted. 2797 of 8219 distance restraints, 5258 of 17148 assignments selected. 2771 restraints: 3 unchanged, 2768 combined, 0 deleted. 8193 of 8193 distance restraints, 22314 of 22314 assignments selected. 2233 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5960 upper limits, 17355 assignments. Distance bounds: All : 5960 100.0% Intraresidue, |i-j|=0 : 1055 17.7% Sequential, |i-j|=1 : 1316 22.1% Short-range, |i-j|<=1 : 2371 39.8% Medium-range, 1<|i-j|<5: 1628 27.3% Long-range, |i-j|>=5 : 1961 32.9% Limit -2.99 A : 347 5.8% Limit 3.00-3.99 A : 2678 44.9% Limit 4.00-4.99 A : 2018 33.9% Limit 5.00-5.99 A : 614 10.3% Limit 6.00- A : 303 5.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle2.upl" read, 5960 upper limits, 17355 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 76 s, f = 131.093. Structure annealed in 72 s, f = 143.729. Structure annealed in 74 s, f = 135.121. Structure annealed in 75 s, f = 134.994. Structure annealed in 72 s, f = 132.351. Structure annealed in 75 s, f = 154.953. Structure annealed in 64 s, f = 130.434. Structure annealed in 77 s, f = 129.895. Structure annealed in 77 s, f = 124.485. Structure annealed in 75 s, f = 151.764. Structure annealed in 76 s, f = 128.202. Structure annealed in 77 s, f = 165.445. Structure annealed in 75 s, f = 159.736. Structure annealed in 77 s, f = 127.567. Structure annealed in 76 s, f = 134.383. Structure annealed in 77 s, f = 140.680. Structure annealed in 75 s, f = 128.185. Structure annealed in 76 s, f = 134.523. Structure annealed in 77 s, f = 151.998. Structure annealed in 75 s, f = 124.730. Structure annealed in 76 s, f = 156.039. Structure annealed in 77 s, f = 132.983. Structure annealed in 75 s, f = 140.557. Structure annealed in 76 s, f = 136.769. Structure annealed in 75 s, f = 123.818. Structure annealed in 76 s, f = 121.954. Structure annealed in 76 s, f = 138.014. Structure annealed in 76 s, f = 131.915. Structure annealed in 75 s, f = 119.612. Structure annealed in 77 s, f = 119.151. Structure annealed in 76 s, f = 129.594. Structure annealed in 74 s, f = 129.913. Structure annealed in 75 s, f = 125.121. Structure annealed in 76 s, f = 133.525. Structure annealed in 75 s, f = 118.722. Structure annealed in 76 s, f = 123.244. Structure annealed in 75 s, f = 133.808. Structure annealed in 79 s, f = 374.929. Structure annealed in 75 s, f = 158.396. Structure annealed in 75 s, f = 124.326. Structure annealed in 75 s, f = 135.329. Structure annealed in 75 s, f = 119.384. Structure annealed in 76 s, f = 148.934. Structure annealed in 76 s, f = 126.454. Structure annealed in 76 s, f = 121.754. Structure annealed in 76 s, f = 124.037. Structure annealed in 76 s, f = 133.398. Structure annealed in 74 s, f = 127.617. Structure annealed in 75 s, f = 129.487. Structure annealed in 75 s, f = 130.885. Structure annealed in 75 s, f = 133.196. Structure annealed in 76 s, f = 141.474. Structure annealed in 76 s, f = 137.258. Structure annealed in 75 s, f = 129.161. Structure annealed in 75 s, f = 132.717. Structure annealed in 71 s, f = 126.500. Structure annealed in 74 s, f = 136.523. Structure annealed in 73 s, f = 140.246. Structure annealed in 71 s, f = 128.954. Structure annealed in 73 s, f = 119.535. Structure annealed in 74 s, f = 122.541. Structure annealed in 65 s, f = 134.726. Structure annealed in 74 s, f = 131.337. Structure annealed in 72 s, f = 150.234. Structure annealed in 73 s, f = 144.033. Structure annealed in 70 s, f = 132.398. Structure annealed in 72 s, f = 155.609. Structure annealed in 73 s, f = 133.244. Structure annealed in 75 s, f = 130.410. Structure annealed in 75 s, f = 125.093. Structure annealed in 63 s, f = 128.813. Structure annealed in 73 s, f = 123.011. Structure annealed in 70 s, f = 116.900. Structure annealed in 73 s, f = 145.556. Structure annealed in 73 s, f = 127.782. Structure annealed in 73 s, f = 127.379. Structure annealed in 66 s, f = 132.161. Structure annealed in 75 s, f = 129.994. Structure annealed in 75 s, f = 130.054. Structure annealed in 75 s, f = 137.394. Structure annealed in 64 s, f = 133.362. Structure annealed in 73 s, f = 126.014. Structure annealed in 72 s, f = 126.203. Structure annealed in 63 s, f = 122.773. Structure annealed in 63 s, f = 118.694. Structure annealed in 71 s, f = 127.220. Structure annealed in 71 s, f = 128.691. Structure annealed in 75 s, f = 124.729. Structure annealed in 64 s, f = 198.679. Structure annealed in 73 s, f = 133.517. Structure annealed in 72 s, f = 126.240. Structure annealed in 68 s, f = 132.065. Structure annealed in 72 s, f = 134.620. Structure annealed in 69 s, f = 134.515. Structure annealed in 73 s, f = 163.332. Structure annealed in 69 s, f = 121.614. Structure annealed in 71 s, f = 121.958. Structure annealed in 73 s, f = 137.321. Structure annealed in 70 s, f = 128.824. Structure annealed in 74 s, f = 121.207. 100 structures finished in 158 s (1 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 116.90 15 0.0488 1.66 0 0.0184 0.11 40 49.6 0.48 9 2.1924 11.39 2 118.72 17 0.0488 1.36 2 0.0288 0.22 55 54.1 0.42 16 2.6375 13.50 3 119.13 16 0.0489 1.52 0 0.0280 0.14 45 51.9 0.56 17 2.5029 10.49 4 119.15 17 0.0492 1.56 0 0.0273 0.16 39 51.1 0.41 16 2.6923 11.66 5 119.38 16 0.0487 1.51 0 0.0295 0.18 45 53.5 0.54 15 2.5720 11.57 6 119.54 15 0.0492 1.77 0 0.0259 0.14 48 50.7 0.50 12 2.2724 12.83 7 119.61 16 0.0491 1.68 0 0.0258 0.15 48 53.6 0.47 14 2.3812 10.09 8 121.21 19 0.0495 1.59 0 0.0151 0.08 56 53.3 0.39 13 2.1597 10.22 9 121.61 20 0.0494 1.46 0 0.0263 0.15 55 55.0 0.38 13 2.5535 11.87 10 121.79 17 0.0493 1.45 0 0.0342 0.17 50 57.2 0.43 14 2.6468 12.26 11 121.95 16 0.0493 1.57 0 0.0245 0.13 54 53.8 0.44 16 2.7465 12.34 12 121.95 16 0.0491 1.64 0 0.0281 0.15 47 56.3 0.58 14 2.6114 12.79 13 122.54 16 0.0496 1.39 0 0.0274 0.17 48 54.0 0.51 13 2.6188 14.15 14 122.77 16 0.0493 1.60 0 0.0218 0.14 62 58.1 0.42 9 2.1594 10.69 15 123.01 15 0.0500 1.58 4 0.0394 0.23 44 52.9 0.42 10 2.2566 12.62 16 123.24 17 0.0497 1.54 0 0.0196 0.10 51 56.3 0.46 15 2.3789 11.98 17 123.82 13 0.0493 1.37 0 0.0162 0.09 59 60.6 0.59 15 2.4737 10.56 18 124.04 15 0.0498 1.51 0 0.0203 0.13 47 55.3 0.47 14 2.5542 11.52 19 124.33 15 0.0497 1.60 0 0.0272 0.15 59 58.3 0.45 12 2.3676 11.00 20 124.48 13 0.0499 1.56 0 0.0120 0.07 46 57.0 0.51 14 2.5095 13.35 Ave 121.46 16 0.0493 1.55 0 0.0248 0.14 50 54.6 0.47 14 2.4644 11.84 +/- 2.11 2 0.0004 0.10 1 0.0064 0.04 6 2.7 0.06 2 0.1782 1.12 Min 116.90 13 0.0487 1.36 0 0.0120 0.07 39 49.6 0.38 9 2.1594 10.09 Max 124.48 20 0.0500 1.77 4 0.0394 0.23 62 60.6 0.59 17 2.7465 14.15 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: 219 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle2.upl" read, 5960 upper limits, 17355 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13479 upper limits added, 188/925 at lower/upper bound, average 4.36 A. 6188 duplicate distance restraints deleted. 1869 distance restraints deleted. Distance restraint file "cycle3.upl" written, 5422 upper limits, 9177 assignments. Distance bounds: All : 5422 100.0% Intraresidue, |i-j|=0 : 1095 20.2% Sequential, |i-j|=1 : 1267 23.4% Short-range, |i-j|<=1 : 2362 43.6% Medium-range, 1<|i-j|<5: 1460 26.9% Long-range, |i-j|>=5 : 1600 29.5% Limit -2.99 A : 248 4.6% Limit 3.00-3.99 A : 1743 32.1% Limit 4.00-4.99 A : 1854 34.2% Limit 5.00-5.99 A : 919 16.9% Limit 6.00- A : 658 12.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle3.upl" read, 5422 upper limits, 9177 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 50 s, f = 211.508. Structure annealed in 47 s, f = 214.697. Structure annealed in 50 s, f = 229.339. Structure annealed in 50 s, f = 218.582. Structure annealed in 50 s, f = 211.080. Structure annealed in 49 s, f = 221.868. Structure annealed in 50 s, f = 217.260. Structure annealed in 50 s, f = 212.395. Structure annealed in 50 s, f = 215.595. Structure annealed in 50 s, f = 220.829. Structure annealed in 50 s, f = 208.321. Structure annealed in 50 s, f = 339.292. Structure annealed in 50 s, f = 217.796. Structure annealed in 49 s, f = 211.364. Structure annealed in 49 s, f = 216.156. Structure annealed in 49 s, f = 207.661. Structure annealed in 50 s, f = 214.397. Structure annealed in 51 s, f = 227.141. Structure annealed in 51 s, f = 213.235. Structure annealed in 50 s, f = 214.391. Structure annealed in 49 s, f = 210.897. Structure annealed in 50 s, f = 205.782. Structure annealed in 49 s, f = 208.644. Structure annealed in 50 s, f = 225.752. Structure annealed in 50 s, f = 208.835. Structure annealed in 50 s, f = 209.732. Structure annealed in 50 s, f = 214.861. Structure annealed in 50 s, f = 217.786. Structure annealed in 50 s, f = 221.586. Structure annealed in 50 s, f = 334.499. Structure annealed in 50 s, f = 220.975. Structure annealed in 50 s, f = 225.655. Structure annealed in 50 s, f = 223.768. Structure annealed in 50 s, f = 211.697. Structure annealed in 50 s, f = 223.451. Structure annealed in 50 s, f = 221.333. Structure annealed in 50 s, f = 363.060. Structure annealed in 50 s, f = 225.386. Structure annealed in 50 s, f = 207.136. Structure annealed in 50 s, f = 214.723. Structure annealed in 50 s, f = 219.826. Structure annealed in 50 s, f = 212.004. Structure annealed in 50 s, f = 214.797. Structure annealed in 50 s, f = 216.590. Structure annealed in 50 s, f = 218.921. Structure annealed in 50 s, f = 229.488. Structure annealed in 50 s, f = 233.669. Structure annealed in 50 s, f = 225.111. Structure annealed in 49 s, f = 207.568. Structure annealed in 50 s, f = 228.242. Structure annealed in 50 s, f = 209.799. Structure annealed in 50 s, f = 220.735. Structure annealed in 50 s, f = 219.503. Structure annealed in 49 s, f = 214.775. Structure annealed in 49 s, f = 228.127. Structure annealed in 49 s, f = 217.145. Structure annealed in 47 s, f = 217.739. Structure annealed in 50 s, f = 213.691. Structure annealed in 49 s, f = 235.299. Structure annealed in 50 s, f = 234.131. Structure annealed in 49 s, f = 210.697. Structure annealed in 50 s, f = 223.610. Structure annealed in 50 s, f = 208.923. Structure annealed in 49 s, f = 203.651. Structure annealed in 50 s, f = 220.102. Structure annealed in 49 s, f = 212.137. Structure annealed in 50 s, f = 206.864. Structure annealed in 49 s, f = 239.462. Structure annealed in 50 s, f = 212.538. Structure annealed in 50 s, f = 348.770. Structure annealed in 49 s, f = 213.104. Structure annealed in 48 s, f = 233.851. Structure annealed in 49 s, f = 217.724. Structure annealed in 49 s, f = 209.201. Structure annealed in 49 s, f = 205.940. Structure annealed in 49 s, f = 221.006. Structure annealed in 47 s, f = 212.345. Structure annealed in 48 s, f = 241.290. Structure annealed in 47 s, f = 210.409. Structure annealed in 49 s, f = 208.070. Structure annealed in 50 s, f = 356.440. Structure annealed in 49 s, f = 211.792. Structure annealed in 49 s, f = 212.415. Structure annealed in 47 s, f = 212.967. Structure annealed in 49 s, f = 218.805. Structure annealed in 49 s, f = 218.509. Structure annealed in 47 s, f = 212.158. Structure annealed in 48 s, f = 264.186. Structure annealed in 49 s, f = 215.613. Structure annealed in 49 s, f = 215.938. Structure annealed in 49 s, f = 221.898. Structure annealed in 50 s, f = 212.662. Structure annealed in 48 s, f = 223.626. Structure annealed in 50 s, f = 226.947. Structure annealed in 49 s, f = 226.170. Structure annealed in 47 s, f = 217.105. Structure annealed in 47 s, f = 212.973. Structure annealed in 49 s, f = 264.606. Structure annealed in 49 s, f = 201.299. Structure annealed in 50 s, f = 220.785. 100 structures finished in 109 s (1 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 201.30 136 0.0904 1.59 0 0.0296 0.17 122 82.5 0.63 14 2.6241 14.46 2 203.65 144 0.0906 1.56 0 0.0381 0.19 110 86.5 0.59 17 2.7444 14.24 3 205.78 140 0.0907 1.57 0 0.0272 0.16 121 88.0 0.59 22 3.4053 19.86 4 205.94 153 0.0918 1.89 0 0.0246 0.19 108 82.6 0.67 10 2.2956 14.82 5 206.86 147 0.0914 1.58 0 0.0286 0.18 122 89.0 0.59 14 2.7715 16.65 6 207.14 144 0.0914 2.03 0 0.0211 0.15 115 87.2 0.68 18 3.2275 17.50 7 207.57 144 0.0913 1.57 0 0.0245 0.12 116 86.0 0.62 18 2.9479 16.55 8 207.66 141 0.0913 1.45 0 0.0305 0.19 129 88.6 0.71 13 2.7285 17.54 9 208.07 149 0.0912 1.58 0 0.0241 0.11 122 88.5 0.59 18 3.0682 19.32 10 208.32 144 0.0913 1.53 0 0.0257 0.13 130 88.2 0.59 16 2.9295 16.80 11 208.64 140 0.0922 2.07 2 0.0355 0.21 111 84.7 0.70 11 2.8858 17.10 12 208.83 151 0.0915 1.56 0 0.0309 0.19 132 90.4 0.60 15 2.7771 16.23 13 208.92 150 0.0911 1.57 2 0.0365 0.20 123 92.3 0.70 14 2.6572 12.74 14 209.20 145 0.0915 1.71 0 0.0269 0.17 125 87.8 0.66 17 2.7257 13.06 15 209.73 151 0.0922 1.54 0 0.0329 0.18 118 86.6 0.59 15 2.6989 14.51 16 209.80 150 0.0918 1.61 2 0.0382 0.24 126 88.2 0.58 16 2.7875 16.56 17 210.41 145 0.0925 2.01 0 0.0338 0.20 120 85.8 0.70 12 2.3471 12.88 18 210.70 148 0.0925 1.54 0 0.0281 0.13 114 86.6 0.60 15 2.7337 15.90 19 210.90 148 0.0923 1.63 4 0.0423 0.21 118 87.7 0.59 15 2.6625 13.07 20 211.08 147 0.0933 2.06 0 0.0261 0.16 108 81.0 0.64 12 2.5698 15.34 Ave 208.03 146 0.0916 1.68 1 0.0303 0.18 120 86.9 0.63 15 2.7794 15.76 +/- 2.41 4 0.0007 0.20 1 0.0055 0.03 7 2.6 0.04 3 0.2521 1.99 Min 201.30 136 0.0904 1.45 0 0.0211 0.11 108 81.0 0.58 10 2.2956 12.74 Max 211.08 153 0.0933 2.07 4 0.0423 0.24 132 92.3 0.71 22 3.4053 19.86 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: 164 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle3.upl" read, 5422 upper limits, 9177 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13490 upper limits added, 175/941 at lower/upper bound, average 4.43 A. 6408 duplicate distance restraints deleted. 1823 distance restraints deleted. Distance restraint file "cycle4.upl" written, 5259 upper limits, 8612 assignments. Distance bounds: All : 5259 100.0% Intraresidue, |i-j|=0 : 1059 20.1% Sequential, |i-j|=1 : 1219 23.2% Short-range, |i-j|<=1 : 2278 43.3% Medium-range, 1<|i-j|<5: 1403 26.7% Long-range, |i-j|>=5 : 1578 30.0% Limit -2.99 A : 191 3.6% Limit 3.00-3.99 A : 1396 26.5% Limit 4.00-4.99 A : 1839 35.0% Limit 5.00-5.99 A : 1105 21.0% Limit 6.00- A : 728 13.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle4.upl" read, 5259 upper limits, 8612 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 46 s, f = 31.0589. Structure annealed in 44 s, f = 30.8563. Structure annealed in 45 s, f = 18.8972. Structure annealed in 45 s, f = 29.9562. Structure annealed in 45 s, f = 24.9908. Structure annealed in 45 s, f = 24.3000. Structure annealed in 45 s, f = 28.9802. Structure annealed in 45 s, f = 26.1090. Structure annealed in 46 s, f = 23.3476. Structure annealed in 45 s, f = 26.9165. Structure annealed in 45 s, f = 29.7105. Structure annealed in 45 s, f = 27.2244. Structure annealed in 45 s, f = 29.3631. Structure annealed in 46 s, f = 28.8201. Structure annealed in 46 s, f = 23.0576. Structure annealed in 45 s, f = 28.8674. Structure annealed in 45 s, f = 26.3704. Structure annealed in 46 s, f = 32.3119. Structure annealed in 46 s, f = 32.6265. Structure annealed in 45 s, f = 28.3848. Structure annealed in 46 s, f = 26.5643. Structure annealed in 45 s, f = 27.2803. Structure annealed in 46 s, f = 22.7498. Structure annealed in 45 s, f = 34.3591. Structure annealed in 46 s, f = 25.3649. Structure annealed in 45 s, f = 25.2493. Structure annealed in 45 s, f = 22.4378. Structure annealed in 46 s, f = 28.9195. Structure annealed in 45 s, f = 25.7282. Structure annealed in 45 s, f = 31.9189. Structure annealed in 45 s, f = 26.0524. Structure annealed in 45 s, f = 25.6148. Structure annealed in 45 s, f = 29.6554. Structure annealed in 45 s, f = 24.4644. Structure annealed in 46 s, f = 30.0927. Structure annealed in 46 s, f = 124.810. Structure annealed in 45 s, f = 23.0358. Structure annealed in 45 s, f = 24.3508. Structure annealed in 46 s, f = 20.5437. Structure annealed in 45 s, f = 24.2763. Structure annealed in 45 s, f = 31.9952. Structure annealed in 45 s, f = 22.7726. Structure annealed in 45 s, f = 48.8750. Structure annealed in 45 s, f = 29.9697. Structure annealed in 45 s, f = 24.7526. Structure annealed in 45 s, f = 19.4687. Structure annealed in 46 s, f = 21.6937. Structure annealed in 45 s, f = 21.6378. Structure annealed in 45 s, f = 23.6104. Structure annealed in 45 s, f = 26.9942. Structure annealed in 45 s, f = 25.9837. Structure annealed in 45 s, f = 23.8983. Structure annealed in 45 s, f = 26.0165. Structure annealed in 46 s, f = 22.7929. Structure annealed in 46 s, f = 23.8895. Structure annealed in 45 s, f = 21.8721. Structure annealed in 45 s, f = 32.4926. Structure annealed in 45 s, f = 27.1483. Structure annealed in 45 s, f = 26.4547. Structure annealed in 45 s, f = 21.6371. Structure annealed in 45 s, f = 22.9983. Structure annealed in 44 s, f = 27.0573. Structure annealed in 46 s, f = 31.2571. Structure annealed in 45 s, f = 22.1962. Structure annealed in 45 s, f = 19.2376. Structure annealed in 45 s, f = 32.0715. Structure annealed in 45 s, f = 27.7881. Structure annealed in 45 s, f = 21.4911. Structure annealed in 45 s, f = 21.4270. Structure annealed in 45 s, f = 24.2534. Structure annealed in 45 s, f = 24.7490. Structure annealed in 45 s, f = 26.8892. Structure annealed in 45 s, f = 27.0708. Structure annealed in 46 s, f = 22.4230. Structure annealed in 45 s, f = 19.7515. Structure annealed in 45 s, f = 26.2099. Structure annealed in 45 s, f = 27.8957. Structure annealed in 45 s, f = 29.0026. Structure annealed in 46 s, f = 21.7835. Structure annealed in 45 s, f = 22.5072. Structure annealed in 44 s, f = 26.2664. Structure annealed in 46 s, f = 24.4318. Structure annealed in 44 s, f = 25.6422. Structure annealed in 45 s, f = 19.3070. Structure annealed in 45 s, f = 24.0781. Structure annealed in 44 s, f = 27.1062. Structure annealed in 45 s, f = 25.9225. Structure annealed in 45 s, f = 29.8875. Structure annealed in 45 s, f = 21.8981. Structure annealed in 44 s, f = 26.4781. Structure annealed in 45 s, f = 21.3970. Structure annealed in 44 s, f = 27.8050. Structure annealed in 44 s, f = 30.5527. Structure annealed in 44 s, f = 27.0106. Structure annealed in 45 s, f = 29.7896. Structure annealed in 45 s, f = 20.2808. Structure annealed in 45 s, f = 24.5715. Structure annealed in 45 s, f = 20.5114. Structure annealed in 44 s, f = 32.0117. Structure annealed in 45 s, f = 23.1138. 100 structures finished in 99 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 18.90 24 0.0208 1.22 0 0.0037 0.02 31 33.6 0.50 9 1.9011 13.44 2 19.24 20 0.0216 1.22 0 0.0054 0.03 22 34.0 0.53 7 1.6506 10.14 3 19.31 17 0.0220 1.23 0 0.0123 0.10 31 33.3 0.52 3 1.2713 6.13 4 19.47 15 0.0208 1.23 0 0.0083 0.04 36 34.1 0.51 4 1.6708 8.91 5 19.75 20 0.0218 1.23 0 0.0107 0.06 25 34.4 0.53 5 1.7024 10.52 6 20.28 21 0.0219 1.24 0 0.0070 0.04 29 35.7 0.49 9 1.8513 9.13 7 20.51 20 0.0216 1.21 0 0.0054 0.03 33 37.2 0.53 10 1.8556 10.19 8 20.54 18 0.0221 1.22 0 0.0098 0.06 30 35.8 0.53 2 1.5690 9.51 9 21.40 22 0.0226 1.23 0 0.0059 0.03 37 36.9 0.53 4 1.5742 9.36 10 21.43 21 0.0223 1.21 0 0.0059 0.03 36 36.5 0.50 3 1.4895 10.05 11 21.49 21 0.0243 1.61 0 0.0056 0.04 28 33.8 0.53 6 1.7564 9.26 12 21.64 22 0.0225 1.21 0 0.0091 0.04 36 36.2 0.52 7 1.7020 8.40 13 21.64 19 0.0234 1.42 0 0.0070 0.03 28 35.8 0.50 5 1.6278 9.85 14 21.69 20 0.0228 1.21 0 0.0116 0.07 41 36.2 0.52 3 1.4478 8.31 15 21.78 23 0.0230 1.22 0 0.0121 0.06 36 37.2 0.50 3 1.4682 7.02 16 21.87 18 0.0227 1.20 0 0.0102 0.05 35 37.1 0.54 3 1.6467 10.43 17 21.90 29 0.0241 1.24 0 0.0094 0.08 34 35.8 0.52 2 1.2529 7.20 18 22.20 20 0.0225 1.21 0 0.0050 0.03 36 38.5 0.52 7 1.7847 10.65 19 22.42 29 0.0247 1.48 0 0.0123 0.10 33 35.5 0.52 4 1.3269 7.17 20 22.44 28 0.0247 1.23 0 0.0075 0.05 31 35.6 0.49 3 1.4315 8.06 Ave 20.99 21 0.0226 1.26 0 0.0082 0.05 32 35.7 0.52 5 1.5990 9.19 +/- 1.11 4 0.0011 0.11 0 0.0027 0.02 4 1.4 0.01 2 0.1864 1.61 Min 18.90 15 0.0208 1.20 0 0.0037 0.02 22 33.3 0.49 2 1.2529 6.13 Max 22.44 29 0.0247 1.61 0 0.0123 0.10 41 38.5 0.54 10 1.9011 13.44 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: 154 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle4.upl" read, 5259 upper limits, 8612 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13432 upper limits added, 175/944 at lower/upper bound, average 4.44 A. 6691 duplicate distance restraints deleted. 1721 distance restraints deleted. Distance restraint file "cycle5.upl" written, 5020 upper limits, 7598 assignments. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 1058 21.1% Sequential, |i-j|=1 : 1168 23.3% Short-range, |i-j|<=1 : 2226 44.3% Medium-range, 1<|i-j|<5: 1324 26.4% Long-range, |i-j|>=5 : 1470 29.3% Limit -2.99 A : 180 3.6% Limit 3.00-3.99 A : 1353 27.0% Limit 4.00-4.99 A : 1733 34.5% Limit 5.00-5.99 A : 1047 20.9% Limit 6.00- A : 707 14.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle5.upl" read, 5020 upper limits, 7598 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 43 s, f = 11.6732. Structure annealed in 42 s, f = 9.34518. Structure annealed in 43 s, f = 17.3800. Structure annealed in 42 s, f = 7.27207. Structure annealed in 43 s, f = 10.2241. Structure annealed in 42 s, f = 9.37132. Structure annealed in 42 s, f = 14.0740. Structure annealed in 43 s, f = 6.41388. Structure annealed in 43 s, f = 11.0259. Structure annealed in 42 s, f = 11.4908. Structure annealed in 42 s, f = 10.5632. Structure annealed in 42 s, f = 13.4290. Structure annealed in 43 s, f = 18.2570. Structure annealed in 43 s, f = 7.28939. Structure annealed in 42 s, f = 9.19137. Structure annealed in 43 s, f = 15.0241. Structure annealed in 43 s, f = 9.37252. Structure annealed in 43 s, f = 13.0868. Structure annealed in 42 s, f = 12.1421. Structure annealed in 43 s, f = 10.3950. Structure annealed in 42 s, f = 10.7227. Structure annealed in 42 s, f = 12.0439. Structure annealed in 42 s, f = 13.8058. Structure annealed in 43 s, f = 11.7484. Structure annealed in 42 s, f = 6.78101. Structure annealed in 42 s, f = 8.06747. Structure annealed in 42 s, f = 17.0652. Structure annealed in 43 s, f = 10.3817. Structure annealed in 42 s, f = 7.98660. Structure annealed in 42 s, f = 10.0836. Structure annealed in 43 s, f = 11.6371. Structure annealed in 42 s, f = 8.28220. Structure annealed in 43 s, f = 12.1246. Structure annealed in 43 s, f = 9.25512. Structure annealed in 43 s, f = 11.4092. Structure annealed in 42 s, f = 13.8609. Structure annealed in 43 s, f = 7.38996. Structure annealed in 43 s, f = 12.6749. Structure annealed in 42 s, f = 9.06629. Structure annealed in 42 s, f = 11.9762. Structure annealed in 43 s, f = 10.3696. Structure annealed in 42 s, f = 11.7457. Structure annealed in 43 s, f = 12.0597. Structure annealed in 42 s, f = 12.0357. Structure annealed in 43 s, f = 15.1532. Structure annealed in 43 s, f = 11.0026. Structure annealed in 43 s, f = 11.8760. Structure annealed in 42 s, f = 15.4767. Structure annealed in 43 s, f = 9.48576. Structure annealed in 42 s, f = 14.6047. Structure annealed in 42 s, f = 10.2152. Structure annealed in 43 s, f = 13.6400. Structure annealed in 42 s, f = 7.02752. Structure annealed in 43 s, f = 9.85569. Structure annealed in 43 s, f = 8.07634. Structure annealed in 43 s, f = 8.38853. Structure annealed in 42 s, f = 14.2162. Structure annealed in 43 s, f = 14.4237. Structure annealed in 42 s, f = 11.3571. Structure annealed in 43 s, f = 11.2660. Structure annealed in 43 s, f = 10.2250. Structure annealed in 42 s, f = 10.0730. Structure annealed in 43 s, f = 10.4332. Structure annealed in 43 s, f = 15.9221. Structure annealed in 43 s, f = 13.0167. Structure annealed in 42 s, f = 7.77877. Structure annealed in 43 s, f = 12.1227. Structure annealed in 42 s, f = 9.77015. Structure annealed in 43 s, f = 17.4091. Structure annealed in 42 s, f = 9.91339. Structure annealed in 42 s, f = 10.7606. Structure annealed in 43 s, f = 11.7953. Structure annealed in 43 s, f = 14.0949. Structure annealed in 43 s, f = 13.0537. Structure annealed in 42 s, f = 10.7780. Structure annealed in 43 s, f = 11.5067. Structure annealed in 43 s, f = 11.8588. Structure annealed in 42 s, f = 13.7754. Structure annealed in 43 s, f = 18.7711. Structure annealed in 42 s, f = 6.49459. Structure annealed in 43 s, f = 11.2386. Structure annealed in 42 s, f = 10.7601. Structure annealed in 42 s, f = 11.8319. Structure annealed in 42 s, f = 5.72539. Structure annealed in 42 s, f = 8.11847. Structure annealed in 42 s, f = 9.77420. Structure annealed in 43 s, f = 18.3534. Structure annealed in 42 s, f = 8.43062. Structure annealed in 42 s, f = 11.4994. Structure annealed in 43 s, f = 17.6222. Structure annealed in 41 s, f = 12.4018. Structure annealed in 42 s, f = 11.1487. Structure annealed in 42 s, f = 7.81267. Structure annealed in 42 s, f = 20.1391. Structure annealed in 42 s, f = 8.02062. Structure annealed in 42 s, f = 14.7194. Structure annealed in 42 s, f = 15.2031. Structure annealed in 42 s, f = 7.88143. Structure annealed in 42 s, f = 9.26238. Structure annealed in 42 s, f = 11.2313. 100 structures finished in 92 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 5.73 43 0.0092 0.28 0 0.0048 0.03 12 19.0 0.35 0 0.8784 3.73 2 6.41 35 0.0091 0.36 0 0.0050 0.03 17 20.6 0.36 0 0.8843 3.66 3 6.49 39 0.0101 0.47 0 0.0060 0.03 15 20.0 0.37 0 0.7796 4.35 4 6.78 36 0.0092 0.34 0 0.0040 0.02 16 21.3 0.34 0 1.0006 4.19 5 7.03 52 0.0116 0.41 0 0.0060 0.04 13 19.9 0.33 0 0.8360 4.49 6 7.27 42 0.0106 0.52 0 0.0049 0.04 14 21.6 0.35 1 1.1764 6.97 7 7.29 43 0.0102 0.36 0 0.0051 0.03 19 21.6 0.33 4 1.3453 7.58 8 7.39 41 0.0100 0.40 0 0.0047 0.02 18 22.5 0.42 0 0.9047 4.49 9 7.78 53 0.0111 0.41 0 0.0044 0.02 15 23.5 0.37 2 1.2760 6.85 10 7.81 49 0.0125 0.73 0 0.0065 0.04 16 22.0 0.31 1 1.1808 6.66 11 7.88 55 0.0121 0.37 0 0.0046 0.03 16 22.1 0.39 0 0.8903 3.59 12 7.99 59 0.0120 0.40 0 0.0094 0.05 16 23.1 0.37 3 1.2144 7.09 13 8.02 56 0.0127 0.54 0 0.0073 0.04 15 23.0 0.38 1 1.0243 5.34 14 8.07 50 0.0128 0.72 0 0.0088 0.04 14 22.7 0.34 1 1.1192 7.46 15 8.08 60 0.0128 0.53 0 0.0075 0.05 13 21.8 0.43 3 1.1919 6.97 16 8.12 54 0.0116 0.47 0 0.0041 0.02 18 22.9 0.34 2 1.2628 6.62 17 8.28 53 0.0119 0.57 0 0.0098 0.06 18 23.5 0.40 1 0.9531 5.18 18 8.39 59 0.0123 0.56 0 0.0113 0.05 14 23.5 0.38 4 1.3009 7.34 19 8.43 51 0.0117 0.45 0 0.0041 0.03 15 23.0 0.45 5 1.3188 6.80 20 9.07 58 0.0144 0.77 0 0.0060 0.03 12 23.9 0.35 0 0.9600 4.16 Ave 7.62 49 0.0114 0.48 0 0.0062 0.04 15 22.1 0.37 1 1.0749 5.68 +/- 0.79 8 0.0014 0.13 0 0.0021 0.01 2 1.3 0.03 2 0.1781 1.43 Min 5.73 35 0.0091 0.28 0 0.0040 0.02 12 19.0 0.31 0 0.7796 3.59 Max 9.07 60 0.0144 0.77 0 0.0113 0.06 19 23.9 0.45 5 1.3453 7.58 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: 149 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle5.upl" read, 5020 upper limits, 7598 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13402 upper limits added, 178/943 at lower/upper bound, average 4.44 A. 6862 duplicate distance restraints deleted. 1649 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4891 upper limits, 7019 assignments. Distance bounds: All : 4891 100.0% Intraresidue, |i-j|=0 : 1065 21.8% Sequential, |i-j|=1 : 1143 23.4% Short-range, |i-j|<=1 : 2208 45.1% Medium-range, 1<|i-j|<5: 1271 26.0% Long-range, |i-j|>=5 : 1412 28.9% Limit -2.99 A : 180 3.7% Limit 3.00-3.99 A : 1335 27.3% Limit 4.00-4.99 A : 1638 33.5% Limit 5.00-5.99 A : 1037 21.2% Limit 6.00- A : 701 14.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle6.upl" read, 4891 upper limits, 7019 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 41 s, f = 10.6861. Structure annealed in 41 s, f = 8.98403. Structure annealed in 41 s, f = 12.8373. Structure annealed in 40 s, f = 14.2460. Structure annealed in 41 s, f = 8.02909. Structure annealed in 41 s, f = 20.1322. Structure annealed in 41 s, f = 14.1754. Structure annealed in 42 s, f = 6.07984. Structure annealed in 42 s, f = 11.6060. Structure annealed in 41 s, f = 14.3591. Structure annealed in 41 s, f = 16.2514. Structure annealed in 41 s, f = 14.3390. Structure annealed in 41 s, f = 8.36796. Structure annealed in 41 s, f = 7.17653. Structure annealed in 41 s, f = 4.00156. Structure annealed in 41 s, f = 6.69919. Structure annealed in 41 s, f = 8.72748. Structure annealed in 41 s, f = 9.32021. Structure annealed in 41 s, f = 4.86735. Structure annealed in 41 s, f = 9.61210. Structure annealed in 41 s, f = 8.99284. Structure annealed in 41 s, f = 10.3309. Structure annealed in 41 s, f = 7.52317. Structure annealed in 41 s, f = 15.2043. Structure annealed in 41 s, f = 20.9660. Structure annealed in 41 s, f = 15.5370. Structure annealed in 42 s, f = 13.7912. Structure annealed in 41 s, f = 8.01067. Structure annealed in 41 s, f = 9.57437. Structure annealed in 41 s, f = 5.36338. Structure annealed in 41 s, f = 5.89864. Structure annealed in 41 s, f = 23.8057. Structure annealed in 41 s, f = 9.29384. Structure annealed in 41 s, f = 5.79514. Structure annealed in 41 s, f = 10.8129. Structure annealed in 40 s, f = 7.94064. Structure annealed in 41 s, f = 8.54720. Structure annealed in 41 s, f = 6.61272. Structure annealed in 41 s, f = 16.4403. Structure annealed in 41 s, f = 14.5586. Structure annealed in 41 s, f = 8.95137. Structure annealed in 41 s, f = 7.93149. Structure annealed in 41 s, f = 22.3574. Structure annealed in 41 s, f = 5.46965. Structure annealed in 41 s, f = 10.4212. Structure annealed in 41 s, f = 7.53802. Structure annealed in 41 s, f = 11.8107. Structure annealed in 41 s, f = 26.0749. Structure annealed in 41 s, f = 8.70050. Structure annealed in 41 s, f = 17.3543. Structure annealed in 41 s, f = 12.3913. Structure annealed in 41 s, f = 8.64027. Structure annealed in 41 s, f = 12.4175. Structure annealed in 41 s, f = 13.2236. Structure annealed in 41 s, f = 17.5217. Structure annealed in 41 s, f = 8.71941. Structure annealed in 41 s, f = 278.242. Structure annealed in 41 s, f = 16.5601. Structure annealed in 41 s, f = 5.89697. Structure annealed in 41 s, f = 17.0613. Structure annealed in 41 s, f = 8.36915. Structure annealed in 41 s, f = 7.42703. Structure annealed in 41 s, f = 8.32142. Structure annealed in 41 s, f = 6.40743. Structure annealed in 40 s, f = 14.4730. Structure annealed in 41 s, f = 14.6181. Structure annealed in 41 s, f = 10.6326. Structure annealed in 41 s, f = 4.24463. Structure annealed in 41 s, f = 9.04610. Structure annealed in 42 s, f = 11.2441. Structure annealed in 41 s, f = 5.58548. Structure annealed in 41 s, f = 9.16930. Structure annealed in 41 s, f = 6.91639. Structure annealed in 40 s, f = 5.30070. Structure annealed in 41 s, f = 3.97456. Structure annealed in 41 s, f = 4.87787. Structure annealed in 41 s, f = 7.79211. Structure annealed in 41 s, f = 10.7113. Structure annealed in 41 s, f = 23.4557. Structure annealed in 41 s, f = 19.0636. Structure annealed in 41 s, f = 13.9586. Structure annealed in 41 s, f = 10.4131. Structure annealed in 40 s, f = 7.41815. Structure annealed in 41 s, f = 5.39184. Structure annealed in 41 s, f = 8.12888. Structure annealed in 41 s, f = 14.4381. Structure annealed in 41 s, f = 8.61615. Structure annealed in 41 s, f = 10.3916. Structure annealed in 41 s, f = 5.51721. Structure annealed in 42 s, f = 15.0704. Structure annealed in 40 s, f = 7.28086. Structure annealed in 40 s, f = 5.85676. Structure annealed in 41 s, f = 11.0002. Structure annealed in 41 s, f = 5.02022. Structure annealed in 41 s, f = 12.6545. Structure annealed in 41 s, f = 6.15995. Structure annealed in 39 s, f = 6.87657. Structure annealed in 40 s, f = 7.67042. Structure annealed in 40 s, f = 8.90034. Structure annealed in 40 s, f = 11.7613. 100 structures finished in 91 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 3.97 18 0.0076 0.39 0 0.0005 0.00 10 14.4 0.28 1 0.7124 5.73 2 4.00 14 0.0068 0.26 0 0.0030 0.02 8 15.2 0.29 1 1.0219 7.18 3 4.24 16 0.0070 0.35 0 0.0020 0.01 9 16.4 0.28 1 1.0097 6.53 4 4.87 21 0.0097 0.54 0 0.0032 0.02 9 16.7 0.28 2 1.0312 7.00 5 4.88 20 0.0093 0.41 0 0.0036 0.02 10 15.8 0.36 1 0.9314 6.83 6 5.02 22 0.0093 0.48 0 0.0034 0.02 12 17.1 0.32 0 0.7594 4.15 7 5.30 25 0.0106 0.54 0 0.0022 0.02 11 15.7 0.32 1 0.9900 6.74 8 5.36 19 0.0098 0.54 0 0.0047 0.04 12 17.5 0.31 2 1.0408 6.79 9 5.39 26 0.0095 0.45 0 0.0049 0.03 13 17.0 0.33 3 0.9699 6.05 10 5.47 28 0.0104 0.53 0 0.0023 0.02 12 16.9 0.31 1 1.0172 5.92 11 5.52 24 0.0094 0.45 0 0.0040 0.02 13 17.7 0.34 2 1.0808 6.21 12 5.59 24 0.0104 0.54 0 0.0021 0.01 14 16.9 0.36 0 0.7769 4.82 13 5.80 22 0.0102 0.54 0 0.0032 0.03 13 18.2 0.29 1 1.0986 6.24 14 5.86 32 0.0096 0.42 0 0.0023 0.02 13 17.4 0.38 2 1.1010 6.44 15 5.90 24 0.0106 0.53 0 0.0018 0.01 14 17.6 0.32 2 1.0631 6.70 16 5.90 31 0.0105 0.44 0 0.0025 0.01 13 18.7 0.38 2 0.9240 6.02 17 6.08 37 0.0118 0.39 0 0.0025 0.01 9 18.8 0.29 1 0.8101 5.22 18 6.16 31 0.0106 0.37 0 0.0044 0.03 13 18.5 0.34 2 1.0671 5.85 19 6.41 28 0.0103 0.48 0 0.0030 0.02 12 19.8 0.28 5 1.3524 8.19 20 6.61 36 0.0129 0.58 0 0.0012 0.01 11 17.8 0.33 1 1.0724 6.12 Ave 5.42 25 0.0098 0.46 0 0.0028 0.02 12 17.2 0.32 2 0.9915 6.24 +/- 0.72 6 0.0014 0.08 0 0.0011 0.01 2 1.3 0.03 1 0.1422 0.85 Min 3.97 14 0.0068 0.26 0 0.0005 0.00 8 14.4 0.28 0 0.7124 4.15 Max 6.61 37 0.0129 0.58 0 0.0049 0.04 14 19.8 0.38 5 1.3524 8.19 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: 146 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle6.upl" read, 4891 upper limits, 7019 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7482 of 15808 peaks, 11422 of 23792 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7482 peaks, 11152 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7482 peaks, 4794 assignments. 2339 of 15808 peaks, 2890 of 23792 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 2781 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15808 peaks, 9480 of 23792 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 9190 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 13364 upper limits added, 179/942 at lower/upper bound, average 4.44 A. 6883 duplicate distance restraints deleted. 2104 ambiguous distance restraints replaced by 3225 unambiguous ones. 3069 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4533 upper limits, 4533 assignments. Distance bounds: All : 4533 100.0% Intraresidue, |i-j|=0 : 934 20.6% Sequential, |i-j|=1 : 1086 24.0% Short-range, |i-j|<=1 : 2020 44.6% Medium-range, 1<|i-j|<5: 1218 26.9% Long-range, |i-j|>=5 : 1295 28.6% Limit -2.99 A : 148 3.3% Limit 3.00-3.99 A : 1138 25.1% Limit 4.00-4.99 A : 1419 31.3% Limit 5.00-5.99 A : 1023 22.6% Limit 6.00- A : 805 17.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle7.upl" read, 4533 upper limits, 4533 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 35 s, f = 8.67993. Structure annealed in 35 s, f = 11.1430. Structure annealed in 35 s, f = 14.8303. Structure annealed in 35 s, f = 8.42595. Structure annealed in 35 s, f = 8.60398. Structure annealed in 36 s, f = 11.9410. Structure annealed in 35 s, f = 5.16570. Structure annealed in 36 s, f = 4.29585. Structure annealed in 35 s, f = 7.20302. Structure annealed in 35 s, f = 8.73600. Structure annealed in 35 s, f = 7.54688. Structure annealed in 35 s, f = 8.23209. Structure annealed in 36 s, f = 7.71970. Structure annealed in 35 s, f = 10.6206. Structure annealed in 35 s, f = 6.96373. Structure annealed in 36 s, f = 11.3656. Structure annealed in 35 s, f = 4.35519. Structure annealed in 35 s, f = 5.20652. Structure annealed in 35 s, f = 5.19131. Structure annealed in 36 s, f = 7.09909. Structure annealed in 36 s, f = 8.72273. Structure annealed in 35 s, f = 7.32219. Structure annealed in 35 s, f = 10.9470. Structure annealed in 35 s, f = 3.94452. Structure annealed in 36 s, f = 16.8955. Structure annealed in 35 s, f = 8.69093. Structure annealed in 36 s, f = 13.3510. Structure annealed in 35 s, f = 5.69845. Structure annealed in 35 s, f = 7.78146. Structure annealed in 35 s, f = 8.06871. Structure annealed in 35 s, f = 6.10977. Structure annealed in 35 s, f = 3.72494. Structure annealed in 35 s, f = 7.33045. Structure annealed in 35 s, f = 3.80740. Structure annealed in 35 s, f = 4.72231. Structure annealed in 35 s, f = 12.0477. Structure annealed in 35 s, f = 12.2636. Structure annealed in 35 s, f = 8.06579. Structure annealed in 35 s, f = 6.44433. Structure annealed in 36 s, f = 11.0689. Structure annealed in 35 s, f = 8.30038. Structure annealed in 35 s, f = 3.76871. Structure annealed in 35 s, f = 8.04096. Structure annealed in 35 s, f = 4.72593. Structure annealed in 35 s, f = 6.48500. Structure annealed in 35 s, f = 3.79418. Structure annealed in 35 s, f = 5.95993. Structure annealed in 35 s, f = 6.85950. Structure annealed in 35 s, f = 6.71426. Structure annealed in 34 s, f = 4.18779. Structure annealed in 35 s, f = 8.13471. Structure annealed in 35 s, f = 6.81631. Structure annealed in 35 s, f = 8.75016. Structure annealed in 35 s, f = 7.19889. Structure annealed in 35 s, f = 10.6551. Structure annealed in 35 s, f = 9.32013. Structure annealed in 35 s, f = 7.81835. Structure annealed in 36 s, f = 7.22273. Structure annealed in 35 s, f = 3.85385. Structure annealed in 35 s, f = 11.7989. Structure annealed in 35 s, f = 5.73815. Structure annealed in 35 s, f = 8.97201. Structure annealed in 35 s, f = 11.3076. Structure annealed in 35 s, f = 11.3317. Structure annealed in 35 s, f = 3.46036. Structure annealed in 35 s, f = 9.57960. Structure annealed in 35 s, f = 20.2453. Structure annealed in 35 s, f = 5.67071. Structure annealed in 35 s, f = 9.31904. Structure annealed in 35 s, f = 12.9818. Structure annealed in 35 s, f = 8.65934. Structure annealed in 35 s, f = 4.84430. Structure annealed in 35 s, f = 10.9666. Structure annealed in 35 s, f = 5.23983. Structure annealed in 35 s, f = 9.16840. Structure annealed in 35 s, f = 7.88560. Structure annealed in 35 s, f = 7.54420. Structure annealed in 35 s, f = 9.31233. Structure annealed in 35 s, f = 13.8559. Structure annealed in 35 s, f = 7.69642. Structure annealed in 35 s, f = 9.31834. Structure annealed in 35 s, f = 3.91545. Structure annealed in 35 s, f = 7.93589. Structure annealed in 36 s, f = 7.67366. Structure annealed in 35 s, f = 7.58726. Structure annealed in 35 s, f = 37.3405. Structure annealed in 35 s, f = 4.65796. Structure annealed in 35 s, f = 3.73886. Structure annealed in 35 s, f = 4.68412. Structure annealed in 35 s, f = 9.41541. Structure annealed in 35 s, f = 12.4633. Structure annealed in 35 s, f = 3.67960. Structure annealed in 35 s, f = 9.25945. Structure annealed in 35 s, f = 6.72415. Structure annealed in 35 s, f = 7.81080. Structure annealed in 35 s, f = 5.73377. Structure annealed in 35 s, f = 3.83968. Structure annealed in 35 s, f = 6.67303. Structure annealed in 35 s, f = 3.80866. Structure annealed in 35 s, f = 12.7789. 100 structures finished in 81 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 12 0.0077 0.34 0 0.0024 0.02 10 13.3 0.28 0 0.6355 3.71 2 3.68 13 0.0096 0.50 0 0.0022 0.01 10 13.6 0.30 0 0.5770 4.37 3 3.72 14 0.0081 0.33 0 0.0011 0.01 6 13.7 0.28 2 1.1030 6.45 4 3.74 13 0.0095 0.39 0 0.0046 0.04 4 13.7 0.27 2 0.9775 6.47 5 3.77 10 0.0114 0.64 0 0.0017 0.02 7 12.3 0.28 0 0.6798 4.10 6 3.79 12 0.0093 0.37 0 0.0002 0.00 7 12.6 0.28 3 1.0567 6.89 7 3.81 15 0.0108 0.43 0 0.0019 0.01 5 12.6 0.28 2 0.9702 6.75 8 3.81 20 0.0098 0.37 0 0.0096 0.08 5 13.4 0.28 2 0.9121 6.18 9 3.84 21 0.0110 0.38 0 0.0037 0.03 5 13.0 0.28 2 0.9085 6.72 10 3.85 20 0.0105 0.50 0 0.0015 0.01 7 14.0 0.28 0 0.6104 4.02 11 3.92 18 0.0095 0.43 0 0.0019 0.01 5 13.9 0.28 3 1.0245 6.78 12 3.94 15 0.0095 0.36 0 0.0059 0.05 7 15.0 0.29 3 0.9588 6.41 13 4.19 19 0.0107 0.55 0 0.0000 0.00 8 14.1 0.28 0 0.6822 4.14 14 4.30 17 0.0123 0.50 0 0.0053 0.04 8 13.7 0.28 0 0.5520 3.85 15 4.36 21 0.0113 0.42 0 0.0013 0.01 8 14.8 0.28 1 0.9934 5.67 16 4.66 18 0.0117 0.50 0 0.0019 0.02 8 14.2 0.44 0 0.6287 3.67 17 4.68 15 0.0104 0.47 0 0.0006 0.01 10 16.4 0.28 4 1.1454 6.33 18 4.72 14 0.0115 0.57 0 0.0048 0.04 8 15.4 0.29 1 0.8644 5.91 19 4.73 27 0.0118 0.45 0 0.0130 0.09 8 14.5 0.28 2 1.0222 6.64 20 4.84 30 0.0124 0.43 0 0.0028 0.02 9 16.1 0.27 0 0.7596 4.90 Ave 4.09 17 0.0104 0.45 0 0.0033 0.03 7 14.0 0.29 1 0.8531 5.50 +/- 0.42 5 0.0013 0.08 0 0.0031 0.02 2 1.1 0.03 1 0.1878 1.20 Min 3.46 10 0.0077 0.33 0 0.0000 0.00 4 12.3 0.27 0 0.5520 3.67 Max 4.84 30 0.0124 0.64 0 0.0130 0.09 10 16.4 0.44 4 1.1454 6.89 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: 137 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4533 upper limits, 4533 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 12 PRO HG2 HG3 0.3545 20 -------------------- as input 25 GLN HB2 HB3 1.2367 20 -------------------- as input 25 GLN HG2 HG3 1.6586 20 -------------------- as input 25 GLN HE21 HE22 0.9892 20 ******************** swapped 26 LEU HB2 HB3 0.3138 20 -------------------- as input 28 GLU HG2 HG3 0.8304 20 -------------------- as input 29 LEU HB2 HB3 1.9996 20 -------------------- as input 30 ASP HB2 HB3 0.9917 20 ******************** swapped 32 ASP HB2 HB3 0.6725 20 ******************** swapped 33 PRO HB2 HB3 2.8142 20 ******************** swapped 33 PRO HG2 HG3 0.8165 20 -------------------- as input 33 PRO HD2 HD3 2.0478 20 -------------------- as input 34 LYS HB2 HB3 0.9563 20 -------------------- as input 34 LYS HG2 HG3 0.8659 20 -------------------- as input 34 LYS HD2 HD3 0.8957 20 ******************** swapped 36 LYS HB2 HB3 1.9117 20 ******************** swapped 37 GLU HB2 HB3 1.7312 20 -------------------- as input 40 ASP HB2 HB3 1.4163 20 -------------------- as input 43 PHE HB2 HB3 0.6780 20 -------------------- as input 46 MET HB2 HB3 0.3369 20 ******************** swapped 46 MET HG2 HG3 0.4914 20 ******************** swapped 47 GLN HB2 HB3 1.9489 20 -------------------- as input 48 LYS HB2 HB3 1.5118 20 ******************** swapped 48 LYS HG2 HG3 0.2272 20 ******************** swapped 48 LYS HD2 HD3 0.2061 20 ******************** swapped 52 PRO HB2 HB3 0.2421 20 ******************** swapped 57 PRO HB2 HB3 0.6534 20 -------------------- as input 57 PRO HG2 HG3 2.5746 20 ******************** swapped 57 PRO HD2 HD3 1.1377 20 -------------------- as input 59 MET HB2 HB3 1.2689 20 ******************** swapped 62 GLN HB2 HB3 0.5380 20 ******************** swapped 62 GLN HG2 HG3 2.2940 20 ******************** swapped 62 GLN HE21 HE22 0.6311 20 ******************** swapped 64 LEU HB2 HB3 1.7746 20 -------------------- as input 66 LEU HB2 HB3 0.3992 20 -------------------- as input 66 LEU QD1 QD2 33.9751 20 ******************** swapped 67 PHE HB2 HB3 1.2674 20 -------------------- as input 68 MET HB2 HB3 2.3212 20 ******************** swapped 68 MET HG2 HG3 2.8059 20 -------------------- as input 69 LEU HB2 HB3 1.2692 20 -------------------- as input 72 LEU HB2 HB3 2.3800 20 ******************** swapped 75 GLU HB2 HB3 2.3913 20 ******************** swapped 75 GLU HG2 HG3 1.9073 20 ******************** swapped 76 LYS HB2 HB3 0.9941 20 ******************** swapped 76 LYS HG2 HG3 5.3865 20 -------------------- as input 76 LYS HD2 HD3 0.6892 20 ******************** swapped 77 GLY HA2 HA3 2.3785 20 -------------------- as input 78 GLY HA2 HA3 1.2642 20 -------------------- as input 79 LEU HB2 HB3 3.4272 20 -------------------- as input 81 GLU HB2 HB3 0.8430 20 -------------------- as input 83 ILE HG12 HG13 2.6594 20 -------------------- as input 84 ASN HB2 HB3 0.5471 20 -------------------- as input 84 ASN HD21 HD22 2.9105 20 ******************** swapped 86 LYS HB2 HB3 0.5953 20 -------------------- as input 86 LYS HG2 HG3 1.2252 20 ******************** swapped 86 LYS HD2 HD3 1.3606 20 ******************** swapped 87 LEU HB2 HB3 2.6017 20 ******************** swapped 88 TRP HB2 HB3 0.5827 20 ******************** swapped 90 GLU HB2 HB3 1.4694 20 -------------------- as input 90 GLU HG2 HG3 2.4589 20 -------------------- as input 91 ILE HG12 HG13 2.7993 20 -------------------- as input 93 LYS HB2 HB3 1.3447 20 ******************** swapped 93 LYS HG2 HG3 0.2450 20 ******************** swapped 93 LYS HD2 HD3 0.3267 20 ******************** swapped 94 GLY HA2 HA3 1.0231 20 -------------------- as input 96 ASN HB2 HB3 1.3184 20 -------------------- as input 96 ASN HD21 HD22 2.6174 20 ******************** swapped 97 LEU HB2 HB3 6.0438 20 ******************** swapped 98 PRO HB2 HB3 0.3082 20 -------------------- as input 98 PRO HG2 HG3 3.9957 20 -------------------- as input 98 PRO HD2 HD3 2.2392 20 -------------------- as input 101 ILE HG12 HG13 2.5232 20 -------------------- as input 106 PHE HB2 HB3 0.5596 20 -------------------- as input 111 GLN HG2 HG3 1.4823 20 ******************** swapped 112 TYR HB2 HB3 0.9589 20 -------------------- as input 113 MET HB2 HB3 1.1899 20 ******************** swapped 113 MET HG2 HG3 1.2177 20 -------------------- as input 114 LYS HB2 HB3 1.8640 20 -------------------- as input 114 LYS HG2 HG3 0.5855 20 -------------------- as input 114 LYS HD2 HD3 1.8320 20 ******************** swapped 114 LYS HE2 HE3 0.6322 20 ******************** swapped 115 TYR HB2 HB3 3.4160 20 -------------------- as input 116 LEU HB2 HB3 0.7128 20 -------------------- as input 118 PRO HD2 HD3 0.5151 20 -------------------- as input 123 LYS HG2 HG3 1.0672 20 ******************** swapped 124 ARG HB2 HB3 1.9704 20 -------------------- as input 124 ARG HG2 HG3 0.6893 20 ******************** swapped 128 ASN HB2 HB3 0.7911 20 ******************** swapped 128 ASN HD21 HD22 2.7262 20 -------------------- as input 129 PRO HB2 HB3 1.4393 20 -------------------- as input 129 PRO HG2 HG3 1.2861 20 ******************** swapped 129 PRO HD2 HD3 2.2533 20 ******************** swapped 130 ASN HB2 HB3 0.9960 20 ******************** swapped 130 ASN HD21 HD22 0.3186 20 -------------------- as input 131 GLU HB2 HB3 5.1059 20 -------------------- as input 131 GLU HG2 HG3 3.5700 20 ******************** swapped 132 LEU HB2 HB3 0.9681 20 -------------------- as input 133 GLN HB2 HB3 2.5012 20 -------------------- as input 133 GLN HG2 HG3 5.8409 20 -------------------- as input 133 GLN HE21 HE22 3.4597 20 -------------------- as input 136 ILE HG12 HG13 2.8264 20 ******************** swapped 137 ASP HB2 HB3 3.7458 20 -------------------- as input 139 ASN HB2 HB3 3.6658 20 -------------------- as input 139 ASN HD21 HD22 3.0093 20 ******************** swapped 142 GLU HB2 HB3 0.4892 20 -------------------- as input 105 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1162 chemical shifts. Macro file "finalstereo.cya" written, 126 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 106 - HZ PHE 106 3.90 4.26 4.26 Number of modified restraints: 4618 Distance restraint file "final.upl" written, 4538 upper limits, 4538 assignments. Distance bounds: All : 4618 100.0% Intraresidue, |i-j|=0 : 949 20.6% Sequential, |i-j|=1 : 1081 23.4% Short-range, |i-j|<=1 : 2030 44.0% Medium-range, 1<|i-j|<5: 1305 28.3% Long-range, |i-j|>=5 : 1283 27.8% Limit -2.99 A : 222 4.8% Limit 3.00-3.99 A : 1196 25.9% Limit 4.00-4.99 A : 1486 32.2% Limit 5.00-5.99 A : 1010 21.9% Limit 6.00- A : 704 15.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. 126 stereospecific assignments defined. Distance restraint file "final.upl" read, 4538 upper limits, 4538 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "final.aco" read, 1398 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 35 s, f = 4.25904. Structure annealed in 36 s, f = 4.40612. Structure annealed in 36 s, f = 16.7939. Structure annealed in 36 s, f = 2.97698. Structure annealed in 36 s, f = 5.93628. Structure annealed in 36 s, f = 3.89901. Structure annealed in 36 s, f = 3.35970. Structure annealed in 36 s, f = 6.47196. Structure annealed in 36 s, f = 4.99074. Structure annealed in 36 s, f = 2.18760. Structure annealed in 36 s, f = 2.31112. Structure annealed in 36 s, f = 10.1275. Structure annealed in 35 s, f = 5.60067. Structure annealed in 36 s, f = 5.88072. Structure annealed in 36 s, f = 5.78440. Structure annealed in 36 s, f = 5.98667. Structure annealed in 36 s, f = 2.89447. Structure annealed in 36 s, f = 6.38786. Structure annealed in 36 s, f = 4.06711. Structure annealed in 36 s, f = 2.28151. Structure annealed in 36 s, f = 5.94477. Structure annealed in 36 s, f = 3.89696. Structure annealed in 36 s, f = 8.15149. Structure annealed in 36 s, f = 5.30126. Structure annealed in 36 s, f = 13.6605. Structure annealed in 36 s, f = 4.61656. Structure annealed in 36 s, f = 7.42442. Structure annealed in 35 s, f = 4.05671. Structure annealed in 35 s, f = 4.19322. Structure annealed in 36 s, f = 4.34126. Structure annealed in 36 s, f = 3.16153. Structure annealed in 35 s, f = 7.73911. Structure annealed in 35 s, f = 4.15279. Structure annealed in 36 s, f = 3.90786. Structure annealed in 36 s, f = 3.80016. Structure annealed in 36 s, f = 3.58121. Structure annealed in 35 s, f = 2.88485. Structure annealed in 35 s, f = 3.81643. Structure annealed in 36 s, f = 4.11477. Structure annealed in 36 s, f = 3.52298. Structure annealed in 35 s, f = 3.00743. Structure annealed in 36 s, f = 5.05673. Structure annealed in 36 s, f = 2.35211. Structure annealed in 36 s, f = 4.11537. Structure annealed in 36 s, f = 5.63160. Structure annealed in 36 s, f = 7.05412. Structure annealed in 36 s, f = 2.60910. Structure annealed in 36 s, f = 4.89922. Structure annealed in 36 s, f = 4.16512. Structure annealed in 36 s, f = 5.07984. Structure annealed in 36 s, f = 4.42374. Structure annealed in 36 s, f = 3.02326. Structure annealed in 36 s, f = 6.08787. Structure annealed in 36 s, f = 6.74066. Structure annealed in 35 s, f = 2.95867. Structure annealed in 35 s, f = 2.50521. Structure annealed in 36 s, f = 5.65722. Structure annealed in 36 s, f = 2.79342. Structure annealed in 36 s, f = 5.03893. Structure annealed in 36 s, f = 5.66369. Structure annealed in 36 s, f = 5.75132. Structure annealed in 36 s, f = 7.05669. Structure annealed in 36 s, f = 4.50929. Structure annealed in 36 s, f = 3.83147. Structure annealed in 36 s, f = 4.76191. Structure annealed in 36 s, f = 11.9948. Structure annealed in 35 s, f = 3.04237. Structure annealed in 36 s, f = 2.68369. Structure annealed in 36 s, f = 2.33575. Structure annealed in 36 s, f = 15.2876. Structure annealed in 36 s, f = 4.18023. Structure annealed in 36 s, f = 3.66900. Structure annealed in 36 s, f = 2.87373. Structure annealed in 36 s, f = 4.64050. Structure annealed in 36 s, f = 4.93468. Structure annealed in 35 s, f = 9.86851. Structure annealed in 35 s, f = 5.32439. Structure annealed in 36 s, f = 4.81368. Structure annealed in 36 s, f = 3.34135. Structure annealed in 35 s, f = 3.81956. Structure annealed in 35 s, f = 2.46177. Structure annealed in 35 s, f = 4.45216. Structure annealed in 35 s, f = 4.34767. Structure annealed in 35 s, f = 4.54644. Structure annealed in 36 s, f = 6.57705. Structure annealed in 36 s, f = 6.48514. Structure annealed in 36 s, f = 5.29121. Structure annealed in 35 s, f = 3.28259. Structure annealed in 36 s, f = 6.22347. Structure annealed in 35 s, f = 2.60894. Structure annealed in 36 s, f = 4.43975. Structure annealed in 35 s, f = 5.35838. Structure annealed in 36 s, f = 3.63226. Structure annealed in 36 s, f = 9.16149. Structure annealed in 35 s, f = 5.15086. Structure annealed in 35 s, f = 6.47867. Structure annealed in 35 s, f = 6.02958. Structure annealed in 36 s, f = 3.53325. Structure annealed in 35 s, f = 2.55073. Structure annealed in 35 s, f = 2.75839. 100 structures finished in 78 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 2.19 2 0.0048 0.33 0 0.0013 0.01 4 9.8 0.28 0 0.4496 2.95 2 2.28 4 0.0044 0.16 0 0.0005 0.00 4 10.3 0.28 1 0.6695 5.61 3 2.31 4 0.0057 0.32 0 0.0016 0.01 4 9.9 0.28 0 0.4946 2.62 4 2.34 3 0.0045 0.16 0 0.0018 0.01 3 10.9 0.28 1 0.8508 5.80 5 2.35 5 0.0048 0.17 0 0.0005 0.00 4 10.5 0.28 1 0.7748 5.89 6 2.46 3 0.0041 0.16 0 0.0006 0.01 5 10.7 0.28 1 0.7474 5.52 7 2.51 5 0.0056 0.30 0 0.0025 0.02 4 11.2 0.28 0 0.6419 4.34 8 2.55 1 0.0039 0.15 0 0.0010 0.01 6 10.8 0.28 2 0.8009 5.44 9 2.61 6 0.0062 0.28 0 0.0012 0.01 5 10.5 0.28 2 0.7624 5.56 10 2.61 12 0.0068 0.24 0 0.0018 0.01 4 10.9 0.28 0 0.5356 4.06 11 2.68 4 0.0055 0.30 0 0.0012 0.01 5 11.6 0.28 1 0.8318 5.53 12 2.76 6 0.0065 0.30 0 0.0004 0.00 7 10.9 0.28 1 0.7089 5.18 13 2.79 7 0.0059 0.27 0 0.0005 0.00 6 11.1 0.28 1 0.8746 5.85 14 2.87 6 0.0063 0.28 0 0.0001 0.00 7 11.2 0.28 1 0.7852 5.84 15 2.88 3 0.0045 0.13 0 0.0001 0.00 8 11.7 0.28 1 0.9223 5.89 16 2.89 5 0.0053 0.19 0 0.0000 0.00 7 11.5 0.38 1 0.7424 5.52 17 2.96 11 0.0065 0.26 0 0.0044 0.04 4 12.7 0.28 1 0.8090 5.66 18 2.98 12 0.0070 0.27 0 0.0031 0.02 4 12.7 0.27 1 0.7628 5.39 19 3.01 13 0.0065 0.18 0 0.0033 0.03 5 12.5 0.28 1 0.8602 5.88 20 3.02 3 0.0049 0.27 0 0.0013 0.01 8 12.1 0.28 2 0.9591 5.67 Ave 2.65 6 0.0055 0.24 0 0.0014 0.01 5 11.2 0.28 1 0.7492 5.21 +/- 0.26 3 0.0009 0.06 0 0.0011 0.01 1 0.8 0.02 1 0.1318 0.93 Min 2.19 1 0.0039 0.13 0 0.0000 0.00 3 9.8 0.27 0 0.4496 2.62 Max 3.02 13 0.0070 0.33 0 0.0044 0.04 8 12.7 0.38 2 0.9591 5.89 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 ------ --- --- --- --- 1 110 16 1 0 2 102 23 1 1 (MET 11) 3 102 24 1 0 4 100 26 1 0 5 108 18 1 0 6 107 19 1 0 7 102 23 2 0 8 101 25 1 0 9 106 20 1 0 10 108 18 1 0 11 105 21 1 0 12 99 26 1 1 (MET 11) 13 103 23 1 0 14 104 22 1 0 15 103 23 1 0 16 107 19 1 0 17 105 20 1 1 (MET 11) 18 107 18 1 1 (MET 11) 19 103 22 2 0 20 98 28 1 0 all 81.9% 17.1% 0.9% 0.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 107 s Total computation time: 1078 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University