Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n003.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;n003.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR4394/cyana/calc26cali4abs.peaks cycle2.ovw modpk aliabs-cycle7.peaks cycle2.pdb modsim aliabs-cycle7-ref.peaks cycle2.upl modsim1 aliabs.peaks cycle3.noa nnoe1.peaks alimod.peaks cycle3.ovw nnoe2.peaks ali.peaks cycle3.pdb nnoe4abs.peaks aromod.peaks cycle3.upl nnoeabs-cycle7.peaks aronoe.peaks cycle4.noa nnoeabs-cycle7-ref.peaks aro.peaks cycle4.ovw nnoeabs.peaks atomsw.cya* cycle4.pdb nnoe.peaks AUTO.cya* cycle4.upl noeall.prot autorun.cya* cycle5.noa noec.prot CALC.cya* cycle5.ovw noec_sw-final.prot cleanlogali cycle5.pdb noec_sw.prot cleanlogaro cycle5.upl noefold.prot cleanlogC cycle.aco noe.prot cleanlogN d2oc.prot noe.seq cleanlogsim d2oc_sw-final.prot noe_sw.prot cnoe1.peaks d2oc_sw.prot overint.peaks cnoe2.peaks d2o.prot pegrdc cnoe4abs.peaks demo.ovw pred1.tab cnoeabs-cycle7.peaks demo.pdb ramaplot.ps cnoeabs-cycle7-ref.peaks final.aco rama.ps cnoeabs.peaks final.ovw rdc1 cnoe.peaks final.pdb rdc2 cyanalog finalstereo.cya rdc3 cyana-mpi-software.e2173250 final.upl rdc.awk cyana-mpi-software.e2173251 FindTensor.cya* runcleanAli* cyana-mpi-software.e2173252 getfil runcleanAro* cyana-mpi-software.e2191647 hb1.cya runcleansim* cyana-mpi-software.e2191648 hb.awk simc.peaks cyana-mpi-software.e2191750 hr4394rdc1 simnoemod.peaks cyana-mpi-software.o2173250 hr43hb1.upl simnoe.peaks cyana-mpi-software.o2173251 hr43.rdc sr115c.pdb cyana-mpi-software.o2173252 hy2.cya ssa.cya cyana-mpi-software.o2191647 init.cya* submit_cyana* cyana-mpi-software.o2191648 modali talos2.aco cyana-mpi-software.o2191750 modali1 talos.aco cycle0.upl modaro tensor cycle1.noa modaro1 test.ovw cycle1.ovw modC unc.peaks cycle1.pdb modC1 unn.peaks cycle1.upl modN upl_c2d.cya* cycle2.noa modN1 upl_d2c.cya* ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-08 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 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 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. 13309 upper limits added, 179/944 at lower/upper bound, average 4.44 A. 6846 duplicate distance restraints deleted. 1653 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4810 upper limits, 6819 assignments. Distance bounds: All : 4810 100.0% Intraresidue, |i-j|=0 : 1066 22.2% Sequential, |i-j|=1 : 1125 23.4% Short-range, |i-j|<=1 : 2191 45.6% Medium-range, 1<|i-j|<5: 1278 26.6% Long-range, |i-j|>=5 : 1341 27.9% Limit -2.99 A : 186 3.9% Limit 3.00-3.99 A : 1297 27.0% Limit 4.00-4.99 A : 1584 32.9% Limit 5.00-5.99 A : 1051 21.9% Limit 6.00- A : 692 14.4% 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. Distance restraint file "cycle6.upl" read, 4810 upper limits, 6819 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 40 s, f = 275.699. Structure annealed in 39 s, f = 6.35585. Structure annealed in 39 s, f = 6.07506. Structure annealed in 40 s, f = 9.32524. Structure annealed in 40 s, f = 3.75102. Structure annealed in 39 s, f = 7.26753. Structure annealed in 40 s, f = 2.89842. Structure annealed in 40 s, f = 2.88957. Structure annealed in 40 s, f = 9.13941. Structure annealed in 40 s, f = 4.73205. Structure annealed in 40 s, f = 1.95646. Structure annealed in 40 s, f = 7.20306. Structure annealed in 40 s, f = 3.47700. Structure annealed in 40 s, f = 5.11725. Structure annealed in 40 s, f = 5.36271. Structure annealed in 40 s, f = 7.40058. Structure annealed in 40 s, f = 9.00746. Structure annealed in 40 s, f = 1.96362. Structure annealed in 41 s, f = 9.88179. Structure annealed in 40 s, f = 5.48918. Structure annealed in 40 s, f = 5.26556. Structure annealed in 40 s, f = 6.39360. Structure annealed in 40 s, f = 2.71667. Structure annealed in 40 s, f = 6.52787. Structure annealed in 40 s, f = 4.00340. Structure annealed in 40 s, f = 2.90384. Structure annealed in 40 s, f = 4.27575. Structure annealed in 40 s, f = 3.08300. Structure annealed in 41 s, f = 11.0429. Structure annealed in 40 s, f = 1.85248. Structure annealed in 40 s, f = 15.7705. Structure annealed in 40 s, f = 7.93390. Structure annealed in 40 s, f = 6.17955. Structure annealed in 40 s, f = 2.88341. Structure annealed in 40 s, f = 2.79910. Structure annealed in 40 s, f = 8.11145. Structure annealed in 40 s, f = 3.94348. Structure annealed in 40 s, f = 3.43716. Structure annealed in 40 s, f = 7.21629. Structure annealed in 40 s, f = 3.22479. Structure annealed in 40 s, f = 14.0960. Structure annealed in 40 s, f = 4.91503. Structure annealed in 40 s, f = 10.6363. Structure annealed in 40 s, f = 9.48831. Structure annealed in 40 s, f = 5.13956. Structure annealed in 40 s, f = 4.85967. Structure annealed in 40 s, f = 3.71866. Structure annealed in 40 s, f = 4.36099. Structure annealed in 40 s, f = 7.22657. Structure annealed in 40 s, f = 7.50800. Structure annealed in 40 s, f = 2.75387. Structure annealed in 40 s, f = 2.71392. Structure annealed in 40 s, f = 3.28739. Structure annealed in 40 s, f = 7.81404. Structure annealed in 40 s, f = 3.05760. Structure annealed in 40 s, f = 2.99986. Structure annealed in 39 s, f = 5.39653. Structure annealed in 40 s, f = 13.3940. Structure annealed in 40 s, f = 4.37875. Structure annealed in 40 s, f = 1.92762. Structure annealed in 40 s, f = 6.72556. Structure annealed in 40 s, f = 2.53613. Structure annealed in 40 s, f = 2.24707. Structure annealed in 40 s, f = 5.10059. Structure annealed in 40 s, f = 9.12081. Structure annealed in 40 s, f = 7.16013. Structure annealed in 40 s, f = 5.05821. Structure annealed in 41 s, f = 15.3017. Structure annealed in 40 s, f = 2.54906. Structure annealed in 40 s, f = 7.32861. Structure annealed in 40 s, f = 6.25603. Structure annealed in 40 s, f = 7.50908. Structure annealed in 40 s, f = 1.74149. Structure annealed in 40 s, f = 3.47590. Structure annealed in 40 s, f = 7.89014. Structure annealed in 39 s, f = 1.95720. Structure annealed in 40 s, f = 4.85210. Structure annealed in 40 s, f = 2.09696. Structure annealed in 40 s, f = 9.02403. Structure annealed in 40 s, f = 8.19674. Structure annealed in 40 s, f = 4.54321. Structure annealed in 40 s, f = 4.07066. Structure annealed in 40 s, f = 7.60236. Structure annealed in 40 s, f = 11.5250. Structure annealed in 40 s, f = 5.10662. Structure annealed in 39 s, f = 5.07185. Structure annealed in 40 s, f = 11.6741. Structure annealed in 40 s, f = 4.39890. Structure annealed in 40 s, f = 2.15646. Structure annealed in 40 s, f = 1.97955. Structure annealed in 39 s, f = 7.17075. Structure annealed in 39 s, f = 1.66717. Structure annealed in 40 s, f = 6.91569. Structure annealed in 40 s, f = 7.46449. Structure annealed in 40 s, f = 2.89924. Structure annealed in 40 s, f = 5.19234. Structure annealed in 39 s, f = 3.34162. Structure annealed in 39 s, f = 3.46497. Structure annealed in 39 s, f = 2.73574. Structure annealed in 40 s, f = 10.0604. 100 structures finished in 89 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.67 3 0.0030 0.19 0 0.0001 0.00 4 7.8 0.27 0 0.4224 3.22 2 1.74 2 0.0046 0.48 0 0.0000 0.00 4 7.1 0.27 0 0.5410 4.06 3 1.85 7 0.0053 0.36 0 0.0001 0.00 3 7.7 0.27 0 0.4894 3.51 4 1.93 5 0.0059 0.39 0 0.0013 0.01 3 7.7 0.27 0 0.4508 3.46 5 1.96 9 0.0054 0.34 0 0.0000 0.00 3 8.4 0.27 0 0.6511 4.49 6 1.96 6 0.0053 0.34 0 0.0008 0.01 4 8.1 0.27 0 0.4769 3.65 7 1.96 6 0.0064 0.52 0 0.0004 0.00 3 7.5 0.27 0 0.4661 3.42 8 1.98 9 0.0052 0.25 0 0.0020 0.02 3 8.6 0.27 0 0.4935 3.94 9 2.10 9 0.0071 0.57 0 0.0013 0.01 3 7.7 0.27 0 0.4943 3.35 10 2.16 9 0.0073 0.59 0 0.0001 0.00 3 7.0 0.27 0 0.4902 3.11 11 2.25 5 0.0053 0.36 0 0.0001 0.00 4 8.9 0.27 0 0.7527 4.86 12 2.54 8 0.0079 0.56 0 0.0005 0.00 5 8.4 0.27 0 0.5645 3.61 13 2.55 10 0.0074 0.56 0 0.0010 0.01 5 9.1 0.28 0 0.5021 3.13 14 2.66 12 0.0076 0.50 0 0.0010 0.01 3 9.1 0.27 0 0.7495 4.03 15 2.71 10 0.0062 0.43 0 0.0011 0.01 6 10.0 0.40 0 0.4715 3.18 16 2.72 9 0.0077 0.57 0 0.0008 0.01 4 9.5 0.27 0 0.6402 4.40 17 2.74 12 0.0071 0.46 0 0.0000 0.00 4 10.5 0.27 0 0.6790 4.27 18 2.75 11 0.0080 0.56 0 0.0003 0.00 5 8.4 0.32 0 0.4169 3.37 19 2.88 8 0.0079 0.60 0 0.0021 0.02 5 9.0 0.36 0 0.5101 3.38 20 2.89 11 0.0105 0.76 0 0.0014 0.01 3 6.7 0.27 0 0.4654 3.63 Ave 2.30 8 0.0066 0.47 0 0.0007 0.01 4 8.4 0.29 0 0.5364 3.70 +/- 0.40 3 0.0016 0.13 0 0.0006 0.01 1 1.0 0.03 0 0.0999 0.49 Min 1.67 2 0.0030 0.19 0 0.0000 0.00 3 6.7 0.27 0 0.4169 3.11 Max 2.89 12 0.0105 0.76 0 0.0021 0.02 6 10.5 0.40 0 0.7527 4.86 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: 142 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, 4810 upper limits, 6819 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7482 of 15808 peaks, 11337 of 23623 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7482 peaks, 11046 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7482 peaks, 4794 assignments. 2339 of 15808 peaks, 2884 of 23623 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 2763 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15808 peaks, 9402 of 23623 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 9084 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 13303 upper limits added, 178/942 at lower/upper bound, average 4.44 A. 6875 duplicate distance restraints deleted. 2049 ambiguous distance restraints replaced by 3145 unambiguous ones. 3041 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4483 upper limits, 4483 assignments. Distance bounds: All : 4483 100.0% Intraresidue, |i-j|=0 : 930 20.7% Sequential, |i-j|=1 : 1082 24.1% Short-range, |i-j|<=1 : 2012 44.9% Medium-range, 1<|i-j|<5: 1206 26.9% Long-range, |i-j|>=5 : 1265 28.2% Limit -2.99 A : 153 3.4% Limit 3.00-3.99 A : 1119 25.0% Limit 4.00-4.99 A : 1391 31.0% Limit 5.00-5.99 A : 1007 22.5% Limit 6.00- A : 812 18.1% 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 "cycle7.upl" read, 4483 upper limits, 4483 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 = 7.61060. Structure annealed in 35 s, f = 4.68317. Structure annealed in 35 s, f = 5.44371. Structure annealed in 35 s, f = 9.48227. Structure annealed in 35 s, f = 3.70268. Structure annealed in 35 s, f = 2.34043. Structure annealed in 34 s, f = 2.55414. Structure annealed in 36 s, f = 5.80544. Structure annealed in 35 s, f = 9.88642. Structure annealed in 35 s, f = 2.53427. Structure annealed in 35 s, f = 4.27359. Structure annealed in 35 s, f = 2.07172. Structure annealed in 35 s, f = 4.79954. Structure annealed in 35 s, f = 3.52930. Structure annealed in 35 s, f = 5.15533. Structure annealed in 35 s, f = 5.96971. Structure annealed in 35 s, f = 4.74535. Structure annealed in 35 s, f = 8.23017. Structure annealed in 35 s, f = 9.69446. Structure annealed in 35 s, f = 2.00275. Structure annealed in 35 s, f = 10.4143. Structure annealed in 34 s, f = 2.40435. Structure annealed in 35 s, f = 3.68409. Structure annealed in 35 s, f = 5.11084. Structure annealed in 35 s, f = 2.47277. Structure annealed in 34 s, f = 5.20261. Structure annealed in 35 s, f = 4.52728. Structure annealed in 35 s, f = 5.53439. Structure annealed in 35 s, f = 2.58976. Structure annealed in 36 s, f = 257.603. Structure annealed in 35 s, f = 2.78035. Structure annealed in 35 s, f = 2.44364. Structure annealed in 35 s, f = 12.0037. Structure annealed in 35 s, f = 6.32060. Structure annealed in 35 s, f = 5.84352. Structure annealed in 35 s, f = 3.04039. Structure annealed in 35 s, f = 3.71372. Structure annealed in 35 s, f = 9.33452. Structure annealed in 35 s, f = 9.96832. Structure annealed in 35 s, f = 6.35798. Structure annealed in 35 s, f = 3.94682. Structure annealed in 35 s, f = 3.99718. Structure annealed in 35 s, f = 8.91803. Structure annealed in 35 s, f = 10.4608. Structure annealed in 35 s, f = 10.8989. Structure annealed in 35 s, f = 12.4142. Structure annealed in 35 s, f = 5.58090. Structure annealed in 35 s, f = 1.55573. Structure annealed in 35 s, f = 5.64999. Structure annealed in 35 s, f = 8.27971. Structure annealed in 35 s, f = 3.02353. Structure annealed in 35 s, f = 15.9831. Structure annealed in 35 s, f = 8.94899. Structure annealed in 35 s, f = 11.6170. Structure annealed in 35 s, f = 3.75317. Structure annealed in 34 s, f = 3.64735. Structure annealed in 35 s, f = 7.03892. Structure annealed in 34 s, f = 5.62717. Structure annealed in 35 s, f = 4.88655. Structure annealed in 35 s, f = 10.3782. Structure annealed in 35 s, f = 15.0196. Structure annealed in 35 s, f = 8.29133. Structure annealed in 35 s, f = 3.04983. Structure annealed in 35 s, f = 12.6962. Structure annealed in 35 s, f = 5.37502. Structure annealed in 34 s, f = 3.96399. Structure annealed in 35 s, f = 7.59348. Structure annealed in 35 s, f = 2.31269. Structure annealed in 35 s, f = 2.52623. Structure annealed in 34 s, f = 3.24294. Structure annealed in 34 s, f = 6.32473. Structure annealed in 35 s, f = 4.15515. Structure annealed in 35 s, f = 7.30290. Structure annealed in 34 s, f = 3.29206. Structure annealed in 35 s, f = 1.76262. Structure annealed in 34 s, f = 4.40133. Structure annealed in 35 s, f = 5.59057. Structure annealed in 35 s, f = 6.11498. Structure annealed in 35 s, f = 2.59904. Structure annealed in 35 s, f = 9.67752. Structure annealed in 35 s, f = 11.7750. Structure annealed in 35 s, f = 2.34992. Structure annealed in 34 s, f = 1.73524. Structure annealed in 35 s, f = 7.41601. Structure annealed in 35 s, f = 5.71696. Structure annealed in 34 s, f = 12.3757. Structure annealed in 35 s, f = 6.73188. Structure annealed in 35 s, f = 7.12296. Structure annealed in 35 s, f = 2.11595. Structure annealed in 35 s, f = 6.13979. Structure annealed in 35 s, f = 3.89038. Structure annealed in 35 s, f = 13.1547. Structure annealed in 35 s, f = 10.1967. Structure annealed in 35 s, f = 12.2422. Structure annealed in 35 s, f = 11.3647. Structure annealed in 35 s, f = 10.6979. Structure annealed in 35 s, f = 2.82814. Structure annealed in 35 s, f = 7.92745. Structure annealed in 34 s, f = 3.23803. Structure annealed in 35 s, f = 3.98771. 100 structures finished in 77 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.56 2 0.0034 0.18 0 0.0000 0.00 4 7.8 0.27 0 0.4904 3.43 2 1.74 4 0.0045 0.17 0 0.0015 0.01 5 8.4 0.27 0 0.5536 4.01 3 1.76 7 0.0060 0.25 0 0.0005 0.00 3 7.8 0.27 0 0.4632 3.14 4 2.00 9 0.0059 0.33 0 0.0011 0.01 4 8.7 0.27 0 0.5871 4.15 5 2.07 12 0.0069 0.21 0 0.0002 0.00 4 8.9 0.27 0 0.5501 3.09 6 2.12 11 0.0078 0.43 0 0.0006 0.01 6 8.1 0.27 0 0.3902 3.36 7 2.31 18 0.0085 0.34 0 0.0053 0.05 3 9.1 0.27 0 0.5296 3.29 8 2.34 10 0.0084 0.40 0 0.0001 0.00 3 8.8 0.27 0 0.3829 2.90 9 2.35 8 0.0064 0.28 0 0.0028 0.02 4 9.7 0.27 0 0.7873 4.51 10 2.40 8 0.0074 0.34 0 0.0044 0.03 4 9.4 0.27 0 0.7804 4.34 11 2.44 13 0.0082 0.46 0 0.0022 0.01 6 10.0 0.27 0 0.5149 3.12 12 2.47 12 0.0093 0.40 0 0.0018 0.02 5 9.4 0.27 0 0.5805 3.76 13 2.53 16 0.0094 0.45 0 0.0004 0.00 4 9.5 0.27 0 0.5933 3.37 14 2.53 7 0.0079 0.43 0 0.0051 0.04 4 10.2 0.27 0 0.6546 4.28 15 2.55 16 0.0079 0.24 0 0.0040 0.03 4 10.0 0.29 0 0.5906 3.67 16 2.59 10 0.0086 0.36 0 0.0027 0.02 7 9.1 0.27 0 0.6095 3.54 17 2.60 15 0.0076 0.24 0 0.0051 0.04 5 10.9 0.27 0 0.5815 3.03 18 2.78 11 0.0097 0.62 0 0.0042 0.04 4 9.3 0.28 0 0.4702 3.47 19 2.83 12 0.0102 0.66 0 0.0000 0.00 5 9.5 0.27 0 0.5754 3.26 20 3.02 11 0.0100 0.51 0 0.0005 0.00 7 8.8 0.37 0 0.4659 3.60 Ave 2.35 11 0.0077 0.36 0 0.0021 0.02 5 9.2 0.28 0 0.5576 3.57 +/- 0.37 4 0.0017 0.13 0 0.0019 0.02 1 0.8 0.02 0 0.1024 0.46 Min 1.56 2 0.0034 0.17 0 0.0000 0.00 3 7.8 0.27 0 0.3829 2.90 Max 3.02 18 0.0102 0.66 0 0.0053 0.05 7 10.9 0.37 0 0.7873 4.51 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: 136 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, 4483 upper limits, 4483 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 0.5260 20 -------------------- as input 25 GLN HB2 HB3 0.4963 20 -------------------- as input 25 GLN HG2 HG3 2.4582 20 -------------------- as input 25 GLN HE21 HE22 1.5824 20 ******************** swapped 27 TYR HB2 HB3 1.0120 20 -------------------- as input 28 GLU HG2 HG3 0.9727 20 -------------------- as input 29 LEU HB2 HB3 1.1363 20 -------------------- as input 33 PRO HB2 HB3 1.0479 20 ******************** swapped 33 PRO HG2 HG3 0.4444 20 -------------------- as input 34 LYS HB2 HB3 0.8268 20 -------------------- as input 36 LYS HB2 HB3 2.3163 20 ******************** swapped 36 LYS HG2 HG3 1.0069 20 -------------------- as input 37 GLU HB2 HB3 1.6176 20 -------------------- as input 40 ASP HB2 HB3 1.5545 20 -------------------- as input 42 LEU HB2 HB3 0.2238 20 -------------------- as input 43 PHE HB2 HB3 1.0846 20 -------------------- as input 46 MET HB2 HB3 0.5247 20 ******************** swapped 46 MET HG2 HG3 1.5482 20 ******************** swapped 47 GLN HB2 HB3 2.1210 20 -------------------- as input 47 GLN HG2 HG3 6.8847 20 ******************** swapped 48 LYS HB2 HB3 2.4151 20 ******************** swapped 48 LYS HG2 HG3 0.3829 20 ******************** swapped 48 LYS HD2 HD3 0.4348 20 ******************** swapped 50 GLY HA2 HA3 0.5648 20 -------------------- as input 52 PRO HB2 HB3 2.6753 20 ******************** swapped 57 PRO HG2 HG3 0.8051 20 ******************** swapped 57 PRO HD2 HD3 1.2344 20 -------------------- as input 59 MET HB2 HB3 0.2903 20 ******************** swapped 59 MET HG2 HG3 0.9585 20 -------------------- as input 62 GLN HB2 HB3 0.2975 20 ******************** swapped 64 LEU HB2 HB3 2.0996 20 -------------------- as input 66 LEU QD1 QD2 31.1343 20 ******************** swapped 67 PHE HB2 HB3 2.1775 20 -------------------- as input 68 MET HB2 HB3 2.1747 20 ******************** swapped 68 MET HG2 HG3 3.0159 20 -------------------- as input 69 LEU HB2 HB3 1.1210 20 -------------------- as input 72 LEU HB2 HB3 1.6100 20 ******************** swapped 75 GLU HB2 HB3 3.4273 20 ******************** swapped 75 GLU HG2 HG3 1.7559 20 ******************** swapped 76 LYS HB2 HB3 1.5620 20 ******************** swapped 76 LYS HG2 HG3 6.2704 20 -------------------- as input 76 LYS HD2 HD3 0.9645 20 ******************** swapped 77 GLY HA2 HA3 2.1504 20 -------------------- as input 78 GLY HA2 HA3 1.4771 20 -------------------- as input 79 LEU HB2 HB3 3.3794 20 -------------------- as input 81 GLU HB2 HB3 1.6574 20 -------------------- as input 83 ILE HG12 HG13 1.2468 20 -------------------- as input 84 ASN HB2 HB3 0.9518 20 -------------------- as input 84 ASN HD21 HD22 2.2014 20 ******************** swapped 85 LYS HG2 HG3 0.8448 20 -------------------- as input 85 LYS HD2 HD3 0.8312 20 -------------------- as input 87 LEU HB2 HB3 2.5995 20 ******************** swapped 88 TRP HB2 HB3 2.2203 20 ******************** swapped 91 ILE HG12 HG13 2.8940 20 -------------------- as input 93 LYS HB2 HB3 0.5644 20 ******************** swapped 93 LYS HG2 HG3 0.2526 20 ******************** swapped 94 GLY HA2 HA3 1.6856 20 -------------------- as input 95 LEU HB2 HB3 0.9691 20 -------------------- as input 96 ASN HB2 HB3 1.2880 20 -------------------- as input 96 ASN HD21 HD22 2.6152 20 ******************** swapped 97 LEU HB2 HB3 4.2281 20 ******************** swapped 98 PRO HB2 HB3 0.2521 20 -------------------- as input 98 PRO HG2 HG3 3.5893 20 -------------------- as input 98 PRO HD2 HD3 2.4448 20 -------------------- as input 101 ILE HG12 HG13 2.5419 20 -------------------- as input 108 LEU HB2 HB3 0.2791 20 ******************** swapped 109 ARG HB2 HB3 0.7131 20 ******************** swapped 112 TYR HB2 HB3 1.2081 20 -------------------- as input 113 MET HB2 HB3 0.7634 20 ******************** swapped 113 MET HG2 HG3 1.8149 20 -------------------- as input 114 LYS HB2 HB3 1.3417 20 -------------------- as input 114 LYS HG2 HG3 0.6239 20 -------------------- as input 114 LYS HD2 HD3 0.9252 20 -------------------- as input 114 LYS HE2 HE3 0.5520 20 ******************** swapped 115 TYR HB2 HB3 3.1842 20 -------------------- as input 116 LEU HB2 HB3 1.4273 20 -------------------- as input 118 PRO HD2 HD3 0.4301 20 -------------------- as input 122 GLU HB2 HB3 1.0129 20 -------------------- as input 123 LYS HG2 HG3 1.0487 20 ******************** swapped 124 ARG HB2 HB3 1.2127 20 -------------------- as input 128 ASN HB2 HB3 2.0644 20 ******************** swapped 128 ASN HD21 HD22 1.8906 20 -------------------- as input 129 PRO HB2 HB3 1.2840 20 -------------------- as input 129 PRO HG2 HG3 1.0027 20 ******************** swapped 129 PRO HD2 HD3 2.6062 20 ******************** swapped 130 ASN HB2 HB3 0.9367 20 ******************** swapped 130 ASN HD21 HD22 0.3202 20 -------------------- as input 131 GLU HB2 HB3 3.7224 20 -------------------- as input 131 GLU HG2 HG3 3.1254 20 ******************** swapped 132 LEU HB2 HB3 0.9382 20 -------------------- as input 133 GLN HB2 HB3 2.3568 20 -------------------- as input 133 GLN HG2 HG3 5.8678 20 -------------------- as input 133 GLN HE21 HE22 2.5707 20 -------------------- as input 136 ILE HG12 HG13 2.1618 20 ******************** swapped 137 ASP HB2 HB3 3.0135 20 -------------------- as input 139 ASN HB2 HB3 3.1591 20 -------------------- as input 139 ASN HD21 HD22 1.1519 20 -------------------- as input 141 ARG HB2 HB3 0.7872 20 -------------------- as input 141 ARG HG2 HG3 0.4951 20 ******************** swapped 142 GLU HB2 HB3 0.4355 20 -------------------- as input 100 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, 121 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: 4566 Distance restraint file "final.upl" written, 4486 upper limits, 4486 assignments. Distance bounds: All : 4566 100.0% Intraresidue, |i-j|=0 : 934 20.5% Sequential, |i-j|=1 : 1090 23.9% Short-range, |i-j|<=1 : 2024 44.3% Medium-range, 1<|i-j|<5: 1296 28.4% Long-range, |i-j|>=5 : 1246 27.3% Limit -2.99 A : 231 5.1% Limit 3.00-3.99 A : 1167 25.6% Limit 4.00-4.99 A : 1446 31.7% Limit 5.00-5.99 A : 1000 21.9% Limit 6.00- A : 722 15.8% 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. 121 stereospecific assignments defined. Distance restraint file "final.upl" read, 4486 upper limits, 4486 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 = 1.55799. Structure annealed in 35 s, f = 3.84634. Structure annealed in 35 s, f = 5.98103. Structure annealed in 35 s, f = 2.53645. Structure annealed in 35 s, f = 3.67137. Structure annealed in 35 s, f = 1.89001. Structure annealed in 35 s, f = 4.77038. Structure annealed in 36 s, f = 4.44123. Structure annealed in 36 s, f = 2.30240. Structure annealed in 36 s, f = 2.23292. Structure annealed in 36 s, f = 1.68788. Structure annealed in 35 s, f = 1.89047. Structure annealed in 35 s, f = 2.66839. Structure annealed in 35 s, f = 3.16226. Structure annealed in 35 s, f = 1.84698. Structure annealed in 35 s, f = 1.23197. Structure annealed in 35 s, f = 1.90021. Structure annealed in 36 s, f = 1.30816. Structure annealed in 35 s, f = 3.91981. Structure annealed in 36 s, f = 3.41170. Structure annealed in 36 s, f = 4.78681. Structure annealed in 36 s, f = 2.05393. Structure annealed in 36 s, f = 10.0904. Structure annealed in 35 s, f = 3.14105. Structure annealed in 35 s, f = 5.74498. Structure annealed in 35 s, f = 1.43464. Structure annealed in 35 s, f = 2.66697. Structure annealed in 36 s, f = 3.57039. Structure annealed in 35 s, f = 2.67399. Structure annealed in 35 s, f = 2.90906. Structure annealed in 35 s, f = 2.16308. Structure annealed in 36 s, f = 1.67993. Structure annealed in 35 s, f = 2.39545. Structure annealed in 35 s, f = 5.01967. Structure annealed in 35 s, f = 2.74048. Structure annealed in 35 s, f = 4.11847. Structure annealed in 36 s, f = 2.36297. Structure annealed in 35 s, f = 4.94489. Structure annealed in 35 s, f = 1.97537. Structure annealed in 35 s, f = 2.03591. Structure annealed in 36 s, f = 1.87043. Structure annealed in 35 s, f = 3.62708. Structure annealed in 35 s, f = 4.51803. Structure annealed in 35 s, f = 1.21061. Structure annealed in 35 s, f = 2.21487. Structure annealed in 35 s, f = 1.45774. Structure annealed in 36 s, f = 5.00454. Structure annealed in 35 s, f = 2.56925. Structure annealed in 35 s, f = 4.28543. Structure annealed in 35 s, f = 6.45524. Structure annealed in 35 s, f = 5.48913. Structure annealed in 35 s, f = 2.92360. Structure annealed in 35 s, f = 1.54088. Structure annealed in 35 s, f = 5.80781. Structure annealed in 35 s, f = 4.17462. Structure annealed in 35 s, f = 1.32825. Structure annealed in 35 s, f = 1.21530. Structure annealed in 35 s, f = 4.61023. Structure annealed in 35 s, f = 8.57877. Structure annealed in 35 s, f = 2.77427. Structure annealed in 35 s, f = 2.23391. Structure annealed in 35 s, f = 4.37501. Structure annealed in 35 s, f = 1.39271. Structure annealed in 35 s, f = 1.56011. Structure annealed in 35 s, f = 1.30643. Structure annealed in 35 s, f = 12.0930. Structure annealed in 35 s, f = 2.09943. Structure annealed in 35 s, f = 1.75538. Structure annealed in 35 s, f = 2.48721. Structure annealed in 35 s, f = 1.89646. Structure annealed in 35 s, f = 3.14190. Structure annealed in 35 s, f = 1.39891. Structure annealed in 36 s, f = 3.61957. Structure annealed in 35 s, f = 1.76239. Structure annealed in 36 s, f = 5.10268. Structure annealed in 35 s, f = 1.75667. Structure annealed in 35 s, f = 1.74397. Structure annealed in 35 s, f = 2.52474. Structure annealed in 36 s, f = 2.80227. Structure annealed in 35 s, f = 2.23986. Structure annealed in 35 s, f = 5.46832. Structure annealed in 35 s, f = 4.27742. Structure annealed in 36 s, f = 2.19185. Structure annealed in 35 s, f = 1.67895. Structure annealed in 35 s, f = 4.60882. Structure annealed in 35 s, f = 1.40333. Structure annealed in 35 s, f = 1.28141. Structure annealed in 35 s, f = 6.74131. Structure annealed in 36 s, f = 3.28376. Structure annealed in 35 s, f = 1.82030. Structure annealed in 36 s, f = 1.24672. Structure annealed in 34 s, f = 2.74395. Structure annealed in 35 s, f = 5.26066. Structure annealed in 35 s, f = 1.70936. Structure annealed in 35 s, f = 1.75821. Structure annealed in 35 s, f = 3.79340. Structure annealed in 35 s, f = 2.42847. Structure annealed in 35 s, f = 2.70084. Structure annealed in 35 s, f = 2.26102. Structure annealed in 35 s, f = 2.89779. 100 structures finished in 79 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.21 1 0.0034 0.33 0 0.0004 0.00 3 5.7 0.27 0 0.3804 3.04 2 1.22 1 0.0036 0.34 0 0.0000 0.00 3 5.6 0.27 0 0.4067 3.33 3 1.23 1 0.0025 0.22 0 0.0000 0.00 3 6.0 0.27 0 0.3703 2.87 4 1.25 1 0.0022 0.10 0 0.0003 0.00 3 6.3 0.27 0 0.3899 3.26 5 1.28 1 0.0026 0.16 0 0.0000 0.00 4 6.3 0.27 0 0.3732 3.06 6 1.31 1 0.0036 0.34 0 0.0000 0.00 3 6.4 0.27 0 0.4177 3.43 7 1.31 3 0.0034 0.23 0 0.0000 0.00 3 6.1 0.27 0 0.3861 3.21 8 1.33 2 0.0040 0.33 0 0.0000 0.00 3 6.0 0.27 0 0.3689 2.99 9 1.39 1 0.0027 0.22 0 0.0000 0.00 4 6.9 0.27 0 0.3653 3.17 10 1.40 2 0.0026 0.14 0 0.0000 0.00 3 7.1 0.27 0 0.5531 4.52 11 1.40 2 0.0041 0.32 0 0.0000 0.00 3 6.7 0.27 0 0.3911 3.15 12 1.43 3 0.0047 0.38 0 0.0006 0.00 3 6.2 0.27 0 0.3824 2.96 13 1.46 4 0.0039 0.20 0 0.0002 0.00 3 7.3 0.27 0 0.4968 3.31 14 1.54 4 0.0041 0.22 0 0.0083 0.07 3 7.2 0.27 0 0.4100 3.30 15 1.56 4 0.0044 0.28 0 0.0002 0.00 3 7.4 0.27 0 0.4029 3.25 16 1.56 4 0.0038 0.19 0 0.0000 0.00 5 6.6 0.30 0 0.3523 2.81 17 1.68 3 0.0056 0.39 0 0.0003 0.00 3 7.0 0.27 0 0.5878 4.30 18 1.68 4 0.0063 0.37 0 0.0000 0.00 3 6.5 0.27 0 0.5387 4.25 19 1.69 5 0.0056 0.35 0 0.0012 0.01 3 7.2 0.27 0 0.6045 3.98 20 1.71 6 0.0043 0.20 0 0.0000 0.00 4 8.2 0.27 0 0.5442 3.43 Ave 1.43 3 0.0039 0.27 0 0.0006 0.01 3 6.6 0.27 0 0.4361 3.38 +/- 0.17 2 0.0011 0.09 0 0.0018 0.02 1 0.6 0.01 0 0.0811 0.48 Min 1.21 1 0.0022 0.10 0 0.0000 0.00 3 5.6 0.27 0 0.3523 2.81 Max 1.71 6 0.0063 0.39 0 0.0083 0.07 5 8.2 0.30 0 0.6045 4.52 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 ------ --- --- --- --- 1 109 17 1 0 2 105 21 1 0 3 103 23 1 0 4 101 25 1 0 5 101 25 1 0 6 106 20 1 0 7 105 21 1 0 8 106 20 1 0 9 108 18 1 0 10 105 21 1 0 11 102 24 1 0 12 101 25 1 0 13 101 24 2 0 14 104 22 1 0 15 103 23 1 0 16 104 22 1 0 17 103 22 1 1 (MET 11) 18 99 25 2 1 (MET 11) 19 108 18 1 0 20 103 23 1 0 all 81.8% 17.3% 0.9% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 105 s Total computation time: 385 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University