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/calc26bali4abs.peaks cycle2.upl modsim1 aliabs-cycle7.peaks cycle3.noa nnoe1.peaks aliabs-cycle7-ref.peaks cycle3.ovw nnoe2.peaks aliabs.peaks cycle3.pdb nnoe4abs.peaks alimod.peaks cycle3.upl nnoeabs-cycle7.peaks ali.peaks cycle4.noa nnoeabs-cycle7-ref.peaks aromod.peaks cycle4.ovw nnoeabs.peaks aronoe.peaks cycle4.pdb nnoe.peaks aro.peaks cycle4.upl noeall.prot atomsw.cya* cycle5.noa noec.prot AUTO.cya* cycle5.ovw noec_sw-final.prot autorun.cya* cycle5.pdb noec_sw.prot CALC.cya* cycle5.upl noefold.prot cleanlogali cycle.aco noe.prot cleanlogaro d2oc.prot noe.seq cleanlogC d2oc_sw-final.prot noe_sw.prot cleanlogN d2oc_sw.prot overint.peaks cleanlogsim d2o.prot pegrdc cnoe1.peaks demo.ovw pred1.tab cnoe2.peaks demo.pdb ramaplot.ps cnoe4abs.peaks final.aco rama.ps cnoeabs-cycle7.peaks final.ovw rdc1 cnoeabs-cycle7-ref.peaks final.pdb rdc2 cnoeabs.peaks finalstereo.cya rdc3 cnoe.peaks final.upl rdc.awk cyanalog FindTensor.cya* runcleanAli* cyana-mpi-software.e2173250 getfil runcleanAro* cyana-mpi-software.e2173251 hb1.cya runcleansim* cyana-mpi-software.e2173252 hb.awk simc.peaks cyana-mpi-software.e2191647 hr4394rdc1 simnoemod.peaks cyana-mpi-software.e2191648 hr43hb1.upl simnoe.peaks cyana-mpi-software.o2173250 hr43.rdc sr115c.pdb cyana-mpi-software.o2173251 hy2.cya ssa.cya cyana-mpi-software.o2173252 init.cya* submit_cyana* cyana-mpi-software.o2191647 modali talos2.aco cyana-mpi-software.o2191648 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* cycle2.ovw modpk cycle2.pdb modsim ___________________________________________________________________ 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. 13329 upper limits added, 178/944 at lower/upper bound, average 4.44 A. 6865 duplicate distance restraints deleted. 1658 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4806 upper limits, 6833 assignments. Distance bounds: All : 4806 100.0% Intraresidue, |i-j|=0 : 1043 21.7% Sequential, |i-j|=1 : 1130 23.5% Short-range, |i-j|<=1 : 2173 45.2% Medium-range, 1<|i-j|<5: 1258 26.2% Long-range, |i-j|>=5 : 1375 28.6% Limit -2.99 A : 182 3.8% Limit 3.00-3.99 A : 1306 27.2% Limit 4.00-4.99 A : 1592 33.1% Limit 5.00-5.99 A : 1039 21.6% Limit 6.00- A : 687 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, 4806 upper limits, 6833 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 = 5.28058. Structure annealed in 40 s, f = 2.62242. Structure annealed in 40 s, f = 4.30047. Structure annealed in 40 s, f = 7.07277. Structure annealed in 40 s, f = 6.01818. Structure annealed in 40 s, f = 7.45596. Structure annealed in 40 s, f = 3.07096. Structure annealed in 41 s, f = 6.03686. Structure annealed in 40 s, f = 2.96221. Structure annealed in 41 s, f = 7.51948. Structure annealed in 40 s, f = 5.84249. Structure annealed in 41 s, f = 5.12063. Structure annealed in 41 s, f = 6.13474. Structure annealed in 40 s, f = 9.30952. Structure annealed in 41 s, f = 11.5970. Structure annealed in 42 s, f = 13.3157. Structure annealed in 40 s, f = 6.05649. Structure annealed in 40 s, f = 4.16804. Structure annealed in 40 s, f = 5.60784. Structure annealed in 41 s, f = 2.76067. Structure annealed in 41 s, f = 12.6642. Structure annealed in 40 s, f = 6.72725. Structure annealed in 40 s, f = 6.28550. Structure annealed in 40 s, f = 5.92871. Structure annealed in 40 s, f = 5.25707. Structure annealed in 40 s, f = 10.8884. Structure annealed in 40 s, f = 3.81933. Structure annealed in 40 s, f = 4.17608. Structure annealed in 41 s, f = 9.54801. Structure annealed in 40 s, f = 3.84321. Structure annealed in 40 s, f = 7.84745. Structure annealed in 40 s, f = 4.92268. Structure annealed in 40 s, f = 7.18766. Structure annealed in 40 s, f = 4.15385. Structure annealed in 40 s, f = 3.78186. Structure annealed in 40 s, f = 5.66826. Structure annealed in 41 s, f = 3.72788. Structure annealed in 40 s, f = 2.73725. Structure annealed in 40 s, f = 3.12656. Structure annealed in 40 s, f = 5.65167. Structure annealed in 40 s, f = 4.80075. Structure annealed in 40 s, f = 4.35218. Structure annealed in 40 s, f = 3.89650. Structure annealed in 40 s, f = 7.93510. Structure annealed in 40 s, f = 4.05970. Structure annealed in 41 s, f = 23.5665. Structure annealed in 42 s, f = 4.83015. Structure annealed in 41 s, f = 2.79672. Structure annealed in 41 s, f = 7.10634. Structure annealed in 41 s, f = 27.2620. Structure annealed in 40 s, f = 5.81702. Structure annealed in 40 s, f = 4.95046. Structure annealed in 40 s, f = 3.31379. Structure annealed in 40 s, f = 9.11227. Structure annealed in 40 s, f = 10.4437. Structure annealed in 40 s, f = 5.38828. Structure annealed in 40 s, f = 2.93839. Structure annealed in 40 s, f = 15.6864. Structure annealed in 39 s, f = 5.16980. Structure annealed in 40 s, f = 11.0654. Structure annealed in 40 s, f = 3.59725. Structure annealed in 40 s, f = 4.69809. Structure annealed in 40 s, f = 6.14994. Structure annealed in 40 s, f = 8.68540. Structure annealed in 40 s, f = 4.18476. Structure annealed in 40 s, f = 7.09520. Structure annealed in 40 s, f = 2.61038. Structure annealed in 40 s, f = 6.93233. Structure annealed in 40 s, f = 3.72961. Structure annealed in 41 s, f = 6.39744. Structure annealed in 40 s, f = 11.6952. Structure annealed in 40 s, f = 5.49668. Structure annealed in 40 s, f = 3.48275. Structure annealed in 40 s, f = 2.04996. Structure annealed in 41 s, f = 4.08490. Structure annealed in 40 s, f = 2.16808. Structure annealed in 40 s, f = 8.12524. Structure annealed in 40 s, f = 11.9078. Structure annealed in 41 s, f = 5.98063. Structure annealed in 40 s, f = 7.81874. Structure annealed in 40 s, f = 11.9935. Structure annealed in 40 s, f = 6.05113. Structure annealed in 40 s, f = 5.70884. Structure annealed in 41 s, f = 7.00569. Structure annealed in 40 s, f = 6.75083. Structure annealed in 40 s, f = 5.68304. Structure annealed in 40 s, f = 2.49955. Structure annealed in 40 s, f = 4.30076. Structure annealed in 40 s, f = 2.87923. Structure annealed in 40 s, f = 6.13261. Structure annealed in 40 s, f = 5.44286. Structure annealed in 39 s, f = 2.60258. Structure annealed in 39 s, f = 3.19490. Structure annealed in 40 s, f = 4.82139. Structure annealed in 40 s, f = 7.40740. Structure annealed in 40 s, f = 6.66019. Structure annealed in 40 s, f = 5.51866. Structure annealed in 40 s, f = 4.06490. Structure annealed in 41 s, f = 14.4447. Structure annealed in 40 s, f = 4.44499. 100 structures finished in 90 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 2.05 4 0.0055 0.53 0 0.0011 0.01 3 8.5 0.27 0 0.6725 4.68 2 2.17 4 0.0052 0.37 0 0.0003 0.00 5 8.6 0.27 0 0.6074 4.79 3 2.50 10 0.0060 0.27 0 0.0008 0.01 4 9.8 0.28 1 0.7250 5.71 4 2.60 11 0.0070 0.53 0 0.0021 0.02 5 9.5 0.28 0 0.6405 4.74 5 2.61 9 0.0069 0.53 0 0.0012 0.01 4 9.9 0.27 0 0.7055 4.77 6 2.62 12 0.0060 0.34 0 0.0013 0.01 3 10.7 0.27 0 0.7156 4.51 7 2.74 11 0.0068 0.35 0 0.0010 0.01 5 10.4 0.27 0 0.4960 3.17 8 2.76 9 0.0058 0.28 0 0.0000 0.00 6 10.7 0.28 0 0.6487 4.92 9 2.80 9 0.0077 0.57 0 0.0022 0.02 3 10.4 0.27 1 0.7412 5.56 10 2.88 21 0.0087 0.53 0 0.0026 0.02 4 9.6 0.27 0 0.3793 2.90 11 2.94 8 0.0070 0.57 0 0.0006 0.00 4 11.3 0.27 1 0.7699 5.03 12 2.96 13 0.0092 0.54 0 0.0000 0.00 3 8.7 0.28 0 0.6427 4.93 13 3.07 7 0.0070 0.48 0 0.0017 0.01 6 11.3 0.27 1 0.8123 6.03 14 3.13 9 0.0057 0.27 0 0.0008 0.01 6 12.6 0.28 0 0.8036 4.48 15 3.19 7 0.0069 0.53 0 0.0014 0.01 7 11.1 0.39 0 0.6701 4.95 16 3.31 12 0.0076 0.53 0 0.0009 0.01 6 11.5 0.40 1 0.7528 5.37 17 3.48 9 0.0067 0.36 0 0.0003 0.00 8 11.8 0.39 1 0.7373 5.11 18 3.60 21 0.0078 0.40 0 0.0028 0.02 5 13.4 0.27 0 0.7883 4.60 19 3.73 23 0.0085 0.38 0 0.0019 0.02 6 13.7 0.27 0 0.7014 4.70 20 3.73 14 0.0084 0.53 0 0.0030 0.02 4 12.8 0.30 0 0.8074 4.92 Ave 2.94 11 0.0070 0.44 0 0.0013 0.01 5 10.8 0.29 0 0.6909 4.79 +/- 0.46 5 0.0011 0.11 0 0.0009 0.01 1 1.5 0.04 0 0.1041 0.71 Min 2.05 4 0.0052 0.27 0 0.0000 0.00 3 8.5 0.27 0 0.3793 2.90 Max 3.73 23 0.0092 0.57 0 0.0030 0.02 8 13.7 0.40 1 0.8123 6.03 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: 144 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, 4806 upper limits, 6833 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7482 of 15808 peaks, 11390 of 23755 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7482 peaks, 11102 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7482 peaks, 4794 assignments. 2339 of 15808 peaks, 2887 of 23755 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 2766 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15808 peaks, 9478 of 23755 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 9169 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 13315 upper limits added, 179/944 at lower/upper bound, average 4.44 A. 6868 duplicate distance restraints deleted. 2084 ambiguous distance restraints replaced by 3216 unambiguous ones. 3071 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4508 upper limits, 4508 assignments. Distance bounds: All : 4508 100.0% Intraresidue, |i-j|=0 : 930 20.6% Sequential, |i-j|=1 : 1090 24.2% Short-range, |i-j|<=1 : 2020 44.8% Medium-range, 1<|i-j|<5: 1206 26.8% Long-range, |i-j|>=5 : 1282 28.4% Limit -2.99 A : 150 3.3% Limit 3.00-3.99 A : 1124 24.9% Limit 4.00-4.99 A : 1417 31.4% Limit 5.00-5.99 A : 1005 22.3% Limit 6.00- A : 812 18.0% 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, 4508 upper limits, 4508 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 = 5.06309. Structure annealed in 35 s, f = 1.86886. Structure annealed in 35 s, f = 8.54563. Structure annealed in 35 s, f = 2.82497. Structure annealed in 34 s, f = 4.99560. Structure annealed in 35 s, f = 8.28297. Structure annealed in 35 s, f = 6.82091. Structure annealed in 35 s, f = 6.81354. Structure annealed in 35 s, f = 5.53032. Structure annealed in 35 s, f = 6.79515. Structure annealed in 35 s, f = 9.47198. Structure annealed in 35 s, f = 10.3185. Structure annealed in 35 s, f = 4.03407. Structure annealed in 35 s, f = 3.63525. Structure annealed in 36 s, f = 2.21407. Structure annealed in 35 s, f = 5.07332. Structure annealed in 35 s, f = 6.73921. Structure annealed in 35 s, f = 5.01060. Structure annealed in 35 s, f = 3.33904. Structure annealed in 35 s, f = 3.85329. Structure annealed in 35 s, f = 6.32014. Structure annealed in 35 s, f = 4.64796. Structure annealed in 35 s, f = 5.58095. Structure annealed in 35 s, f = 6.78697. Structure annealed in 35 s, f = 5.07968. Structure annealed in 35 s, f = 8.95774. Structure annealed in 35 s, f = 8.35533. Structure annealed in 35 s, f = 291.799. Structure annealed in 35 s, f = 2.86893. Structure annealed in 35 s, f = 8.29519. Structure annealed in 35 s, f = 13.6952. Structure annealed in 35 s, f = 6.93585. Structure annealed in 35 s, f = 2.37027. Structure annealed in 35 s, f = 4.68537. Structure annealed in 35 s, f = 2.81306. Structure annealed in 36 s, f = 7.31063. Structure annealed in 35 s, f = 2.48578. Structure annealed in 34 s, f = 2.85288. Structure annealed in 35 s, f = 4.04427. Structure annealed in 35 s, f = 7.18095. Structure annealed in 35 s, f = 5.46053. Structure annealed in 35 s, f = 2.59884. Structure annealed in 35 s, f = 4.50957. Structure annealed in 35 s, f = 8.46004. Structure annealed in 35 s, f = 8.49090. Structure annealed in 35 s, f = 12.1747. Structure annealed in 35 s, f = 19.8406. Structure annealed in 34 s, f = 6.60593. Structure annealed in 35 s, f = 2.79776. Structure annealed in 35 s, f = 4.88068. Structure annealed in 35 s, f = 12.7015. Structure annealed in 35 s, f = 7.64281. Structure annealed in 35 s, f = 2.90495. Structure annealed in 35 s, f = 6.63485. Structure annealed in 35 s, f = 8.47936. Structure annealed in 35 s, f = 31.0554. Structure annealed in 35 s, f = 7.48832. Structure annealed in 35 s, f = 5.80809. Structure annealed in 35 s, f = 6.82679. Structure annealed in 35 s, f = 3.79381. Structure annealed in 35 s, f = 5.25925. Structure annealed in 35 s, f = 5.31438. Structure annealed in 35 s, f = 2.41648. Structure annealed in 35 s, f = 3.03034. Structure annealed in 35 s, f = 2.64964. Structure annealed in 35 s, f = 4.43709. Structure annealed in 35 s, f = 11.2866. Structure annealed in 35 s, f = 14.4293. Structure annealed in 35 s, f = 10.3669. Structure annealed in 35 s, f = 5.84827. Structure annealed in 35 s, f = 6.97403. Structure annealed in 36 s, f = 7.52948. Structure annealed in 36 s, f = 265.247. Structure annealed in 35 s, f = 4.68611. Structure annealed in 36 s, f = 9.86848. Structure annealed in 35 s, f = 7.83777. Structure annealed in 35 s, f = 7.47838. Structure annealed in 35 s, f = 5.77841. Structure annealed in 35 s, f = 3.15281. Structure annealed in 35 s, f = 3.44444. Structure annealed in 34 s, f = 10.7594. Structure annealed in 34 s, f = 5.02241. Structure annealed in 35 s, f = 2.14024. Structure annealed in 34 s, f = 2.59969. Structure annealed in 34 s, f = 2.18836. Structure annealed in 34 s, f = 4.32983. Structure annealed in 35 s, f = 5.26155. Structure annealed in 35 s, f = 3.93426. Structure annealed in 35 s, f = 4.33172. Structure annealed in 35 s, f = 11.5165. Structure annealed in 35 s, f = 6.89164. Structure annealed in 35 s, f = 4.18828. Structure annealed in 35 s, f = 6.77219. Structure annealed in 35 s, f = 7.15059. Structure annealed in 35 s, f = 4.36568. Structure annealed in 35 s, f = 8.41613. Structure annealed in 35 s, f = 6.09558. Structure annealed in 34 s, f = 3.68528. Structure annealed in 34 s, f = 3.35067. Structure annealed in 34 s, f = 2.53678. 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 1.87 2 0.0050 0.37 0 0.0011 0.01 4 8.4 0.27 0 0.6191 4.91 2 2.14 6 0.0060 0.40 0 0.0009 0.01 4 8.8 0.28 0 0.6140 4.34 3 2.19 10 0.0064 0.28 0 0.0009 0.01 4 9.6 0.27 0 0.6605 4.62 4 2.21 11 0.0061 0.27 0 0.0027 0.02 3 9.7 0.27 0 0.6722 4.17 5 2.37 9 0.0077 0.37 0 0.0007 0.01 4 9.4 0.27 0 0.6667 4.40 6 2.42 8 0.0069 0.28 0 0.0007 0.01 6 9.5 0.29 0 0.4749 3.31 7 2.49 12 0.0081 0.26 0 0.0030 0.02 4 9.8 0.28 0 0.5002 3.04 8 2.54 7 0.0067 0.34 0 0.0004 0.00 6 9.6 0.27 0 0.5891 4.52 9 2.60 8 0.0082 0.53 0 0.0063 0.05 5 9.5 0.27 1 0.6552 5.33 10 2.60 9 0.0085 0.37 0 0.0021 0.01 6 9.5 0.27 0 0.7248 4.66 11 2.65 15 0.0087 0.35 0 0.0009 0.01 4 10.0 0.27 0 0.7396 4.76 12 2.80 11 0.0087 0.37 0 0.0010 0.01 6 9.8 0.27 1 0.6818 5.29 13 2.81 14 0.0091 0.59 0 0.0021 0.02 3 11.1 0.27 0 0.7110 4.07 14 2.82 9 0.0064 0.25 0 0.0006 0.00 7 10.6 0.41 0 0.4642 3.25 15 2.85 13 0.0079 0.33 0 0.0006 0.01 6 10.8 0.27 0 0.6625 4.91 16 2.87 12 0.0070 0.34 0 0.0025 0.02 9 10.7 0.29 0 0.6068 4.83 17 2.90 8 0.0067 0.34 0 0.0005 0.00 7 11.3 0.30 0 0.6282 4.62 18 3.03 10 0.0061 0.21 0 0.0006 0.01 7 11.2 0.30 1 0.9776 6.11 19 3.15 21 0.0109 0.48 0 0.0025 0.02 5 10.2 0.27 0 0.5484 3.41 20 3.34 21 0.0126 0.51 0 0.0010 0.01 4 9.4 0.27 0 0.5893 4.18 Ave 2.63 11 0.0077 0.36 0 0.0016 0.01 5 9.9 0.28 0 0.6393 4.44 +/- 0.36 4 0.0017 0.10 0 0.0014 0.01 2 0.8 0.03 0 0.1083 0.74 Min 1.87 2 0.0050 0.21 0 0.0004 0.00 3 8.4 0.27 0 0.4642 3.04 Max 3.34 21 0.0126 0.59 0 0.0063 0.05 9 11.3 0.41 1 0.9776 6.11 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, 4508 upper limits, 4508 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 25 GLN HB2 HB3 0.5613 20 -------------------- as input 25 GLN HG2 HG3 2.6644 20 -------------------- as input 25 GLN HE21 HE22 0.9813 20 ******************** swapped 27 TYR HB2 HB3 0.4751 20 -------------------- as input 28 GLU HG2 HG3 1.1899 20 -------------------- as input 29 LEU HB2 HB3 0.9958 20 -------------------- as input 32 ASP HB2 HB3 0.6499 20 ******************** swapped 33 PRO HB2 HB3 2.7295 20 ******************** swapped 33 PRO HG2 HG3 0.3346 20 -------------------- as input 33 PRO HD2 HD3 1.4656 20 -------------------- as input 34 LYS HB2 HB3 0.8843 20 -------------------- as input 34 LYS HG2 HG3 0.9286 20 -------------------- as input 34 LYS HD2 HD3 0.9789 20 ******************** swapped 36 LYS HB2 HB3 2.6664 20 ******************** swapped 37 GLU HB2 HB3 1.8730 20 -------------------- as input 42 LEU HB2 HB3 0.2263 20 -------------------- as input 43 PHE HB2 HB3 0.3212 20 -------------------- as input 46 MET HB2 HB3 0.4990 20 ******************** swapped 46 MET HG2 HG3 1.3744 20 ******************** swapped 47 GLN HB2 HB3 1.7621 20 -------------------- as input 48 LYS HB2 HB3 1.7359 20 ******************** swapped 48 LYS HG2 HG3 0.2077 20 ******************** swapped 48 LYS HD2 HD3 0.6903 20 ******************** swapped 52 PRO HB2 HB3 0.6616 20 ******************** swapped 57 PRO HB2 HB3 0.3312 20 -------------------- as input 57 PRO HG2 HG3 0.8549 20 ******************** swapped 57 PRO HD2 HD3 1.3118 20 -------------------- as input 59 MET HB2 HB3 0.5029 20 ******************** swapped 59 MET HG2 HG3 0.2804 20 -------------------- as input 62 GLN HG2 HG3 0.3527 20 ******************** swapped 64 LEU HB2 HB3 1.4709 20 -------------------- as input 66 LEU HB2 HB3 0.2045 20 -------------------- as input 66 LEU QD1 QD2 29.9812 20 ******************** swapped 67 PHE HB2 HB3 1.6032 20 -------------------- as input 68 MET HB2 HB3 2.0015 20 ******************** swapped 68 MET HG2 HG3 2.2772 20 -------------------- as input 69 LEU HB2 HB3 1.5243 20 -------------------- as input 72 LEU HB2 HB3 1.9096 20 ******************** swapped 75 GLU HB2 HB3 4.0596 20 ******************** swapped 75 GLU HG2 HG3 1.7024 20 ******************** swapped 76 LYS HB2 HB3 1.2421 20 ******************** swapped 76 LYS HG2 HG3 6.4175 20 -------------------- as input 76 LYS HD2 HD3 1.5278 20 ******************** swapped 77 GLY HA2 HA3 1.9141 20 -------------------- as input 78 GLY HA2 HA3 1.7731 20 -------------------- as input 79 LEU HB2 HB3 3.6409 20 -------------------- as input 81 GLU HB2 HB3 1.3770 20 -------------------- as input 81 GLU HG2 HG3 4.7202 20 -------------------- as input 83 ILE HG12 HG13 2.1916 20 -------------------- as input 84 ASN HB2 HB3 0.4875 20 -------------------- as input 84 ASN HD21 HD22 2.7221 20 ******************** swapped 85 LYS HG2 HG3 0.8329 20 -------------------- as input 87 LEU HB2 HB3 3.7771 20 ******************** swapped 88 TRP HB2 HB3 1.2252 20 ******************** swapped 90 GLU HB2 HB3 2.8451 20 -------------------- as input 90 GLU HG2 HG3 2.1343 20 -------------------- as input 91 ILE HG12 HG13 3.5157 20 -------------------- as input 93 LYS HB2 HB3 0.9462 20 ******************** swapped 94 GLY HA2 HA3 1.4668 20 -------------------- as input 95 LEU HB2 HB3 1.1222 20 -------------------- as input 96 ASN HB2 HB3 1.2925 20 -------------------- as input 96 ASN HD21 HD22 2.6269 20 ******************** swapped 97 LEU HB2 HB3 4.7075 20 ******************** swapped 98 PRO HB2 HB3 1.2521 20 -------------------- as input 98 PRO HG2 HG3 4.1586 20 -------------------- as input 98 PRO HD2 HD3 2.0126 20 -------------------- as input 101 ILE HG12 HG13 2.3889 20 -------------------- as input 106 PHE HB2 HB3 0.5090 20 -------------------- as input 112 TYR HB2 HB3 0.9585 20 -------------------- as input 114 LYS HB2 HB3 1.4277 20 -------------------- as input 114 LYS HG2 HG3 0.6146 20 -------------------- as input 114 LYS HD2 HD3 0.9050 20 -------------------- as input 114 LYS HE2 HE3 0.2691 20 -------------------- as input 115 TYR HB2 HB3 3.4481 20 -------------------- as input 118 PRO HD2 HD3 0.5270 20 -------------------- as input 122 GLU HB2 HB3 0.6223 20 -------------------- as input 123 LYS HG2 HG3 1.1573 20 ******************** swapped 124 ARG HB2 HB3 1.2660 20 -------------------- as input 128 ASN HB2 HB3 0.8307 20 ******************** swapped 128 ASN HD21 HD22 3.2648 20 -------------------- as input 129 PRO HB2 HB3 1.3424 20 -------------------- as input 129 PRO HG2 HG3 0.7803 20 ******************** swapped 129 PRO HD2 HD3 2.2729 20 ******************** swapped 130 ASN HB2 HB3 1.0118 20 ******************** swapped 130 ASN HD21 HD22 0.2928 20 -------------------- as input 131 GLU HB2 HB3 4.0408 20 -------------------- as input 131 GLU HG2 HG3 3.9527 20 ******************** swapped 132 LEU HB2 HB3 0.8524 20 -------------------- as input 133 GLN HB2 HB3 2.5129 20 -------------------- as input 133 GLN HG2 HG3 6.7843 20 -------------------- as input 133 GLN HE21 HE22 3.9148 20 -------------------- as input 136 ILE HG12 HG13 2.0760 20 ******************** swapped 137 ASP HB2 HB3 4.5438 20 -------------------- as input 139 ASN HB2 HB3 2.6359 20 -------------------- as input 139 ASN HD21 HD22 1.2621 20 -------------------- as input 141 ARG HB2 HB3 0.3849 20 -------------------- as input 141 ARG HG2 HG3 0.4568 20 ******************** swapped 142 GLU HB2 HB3 0.5163 20 -------------------- as input 98 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, 119 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: 4638 Distance restraint file "final.upl" written, 4558 upper limits, 4558 assignments. Distance bounds: All : 4638 100.0% Intraresidue, |i-j|=0 : 956 20.6% Sequential, |i-j|=1 : 1107 23.9% Short-range, |i-j|<=1 : 2063 44.5% Medium-range, 1<|i-j|<5: 1291 27.8% Long-range, |i-j|>=5 : 1284 27.7% Limit -2.99 A : 229 4.9% Limit 3.00-3.99 A : 1190 25.7% Limit 4.00-4.99 A : 1490 32.1% Limit 5.00-5.99 A : 1012 21.8% Limit 6.00- A : 717 15.5% 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. 119 stereospecific assignments defined. Distance restraint file "final.upl" read, 4558 upper limits, 4558 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 36 s, f = 3.31010. Structure annealed in 36 s, f = 2.28558. Structure annealed in 36 s, f = 5.32428. Structure annealed in 35 s, f = 3.59083. Structure annealed in 36 s, f = 1.65475. Structure annealed in 35 s, f = 1.46865. Structure annealed in 36 s, f = 5.31970. Structure annealed in 36 s, f = 3.02240. Structure annealed in 36 s, f = 4.50276. Structure annealed in 37 s, f = 3.27777. Structure annealed in 36 s, f = 2.95357. Structure annealed in 36 s, f = 1.50981. Structure annealed in 36 s, f = 5.57308. Structure annealed in 36 s, f = 5.33738. Structure annealed in 36 s, f = 8.14136. Structure annealed in 36 s, f = 12.4534. Structure annealed in 36 s, f = 2.01952. Structure annealed in 36 s, f = 1.84514. Structure annealed in 36 s, f = 1.90624. Structure annealed in 36 s, f = 2.22385. Structure annealed in 35 s, f = 4.68896. Structure annealed in 37 s, f = 2.23344. Structure annealed in 36 s, f = 6.94522. Structure annealed in 35 s, f = 1.69891. Structure annealed in 36 s, f = 2.78974. Structure annealed in 36 s, f = 1.95227. Structure annealed in 36 s, f = 3.29699. Structure annealed in 36 s, f = 1.90809. Structure annealed in 36 s, f = 5.74391. Structure annealed in 36 s, f = 2.17964. Structure annealed in 37 s, f = 2.65061. Structure annealed in 36 s, f = 1.84966. Structure annealed in 36 s, f = 1.79792. Structure annealed in 36 s, f = 5.00769. Structure annealed in 36 s, f = 1.57894. Structure annealed in 35 s, f = 3.13292. Structure annealed in 36 s, f = 2.68922. Structure annealed in 36 s, f = 3.50111. Structure annealed in 36 s, f = 1.83940. Structure annealed in 36 s, f = 8.39211. Structure annealed in 35 s, f = 1.60474. Structure annealed in 35 s, f = 1.54107. Structure annealed in 36 s, f = 2.28025. Structure annealed in 36 s, f = 2.24032. Structure annealed in 36 s, f = 1.61890. Structure annealed in 37 s, f = 3.10597. Structure annealed in 35 s, f = 1.76665. Structure annealed in 36 s, f = 2.65947. Structure annealed in 36 s, f = 3.45659. Structure annealed in 36 s, f = 3.97008. Structure annealed in 36 s, f = 2.15778. Structure annealed in 36 s, f = 2.80299. Structure annealed in 36 s, f = 3.68488. Structure annealed in 36 s, f = 13.4219. Structure annealed in 35 s, f = 5.66669. Structure annealed in 36 s, f = 2.85176. Structure annealed in 35 s, f = 4.80083. Structure annealed in 35 s, f = 3.96395. Structure annealed in 35 s, f = 2.40529. Structure annealed in 36 s, f = 1.99692. Structure annealed in 35 s, f = 3.77694. Structure annealed in 36 s, f = 5.29563. Structure annealed in 35 s, f = 5.62157. Structure annealed in 36 s, f = 2.64020. Structure annealed in 35 s, f = 5.07181. Structure annealed in 36 s, f = 2.63221. Structure annealed in 36 s, f = 2.59812. Structure annealed in 36 s, f = 4.89176. Structure annealed in 36 s, f = 2.28411. Structure annealed in 36 s, f = 3.43373. Structure annealed in 35 s, f = 2.50490. Structure annealed in 35 s, f = 5.26636. Structure annealed in 36 s, f = 2.43046. Structure annealed in 35 s, f = 3.83188. Structure annealed in 36 s, f = 2.57488. Structure annealed in 35 s, f = 3.61256. Structure annealed in 35 s, f = 3.18740. Structure annealed in 35 s, f = 5.18262. Structure annealed in 35 s, f = 2.67858. Structure annealed in 36 s, f = 13.0323. Structure annealed in 36 s, f = 4.06418. Structure annealed in 36 s, f = 3.14746. Structure annealed in 36 s, f = 1.85321. Structure annealed in 35 s, f = 2.90036. Structure annealed in 35 s, f = 2.26551. Structure annealed in 36 s, f = 2.63988. Structure annealed in 36 s, f = 8.24416. Structure annealed in 36 s, f = 1.67637. Structure annealed in 36 s, f = 1.55897. Structure annealed in 36 s, f = 3.27667. Structure annealed in 36 s, f = 1.55846. Structure annealed in 36 s, f = 5.14602. Structure annealed in 36 s, f = 2.51027. Structure annealed in 35 s, f = 2.14087. Structure annealed in 35 s, f = 5.15396. Structure annealed in 36 s, f = 2.93149. Structure annealed in 35 s, f = 4.05154. Structure annealed in 35 s, f = 5.21770. Structure annealed in 35 s, f = 2.67684. Structure annealed in 36 s, f = 3.41563. 100 structures finished in 82 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 1.47 1 0.0029 0.20 0 0.0000 0.00 3 7.4 0.27 0 0.5272 3.74 2 1.51 2 0.0027 0.17 0 0.0001 0.00 4 7.5 0.27 0 0.4035 3.10 3 1.54 1 0.0027 0.17 0 0.0007 0.00 3 7.7 0.27 0 0.5329 4.03 4 1.56 1 0.0029 0.20 0 0.0001 0.00 4 7.4 0.27 0 0.4980 4.06 5 1.56 2 0.0035 0.24 0 0.0006 0.00 3 7.4 0.27 0 0.4519 3.42 6 1.58 3 0.0036 0.23 0 0.0007 0.01 3 7.7 0.27 0 0.5582 4.32 7 1.60 1 0.0030 0.17 0 0.0003 0.00 4 7.9 0.27 0 0.4605 3.17 8 1.62 2 0.0035 0.24 0 0.0004 0.00 3 7.8 0.27 0 0.5256 4.21 9 1.65 6 0.0045 0.19 0 0.0006 0.00 3 7.9 0.27 0 0.5497 4.27 10 1.68 2 0.0037 0.25 0 0.0006 0.00 4 8.0 0.27 0 0.4866 3.55 11 1.70 3 0.0036 0.21 0 0.0006 0.01 4 8.4 0.27 0 0.4970 3.55 12 1.77 5 0.0042 0.17 0 0.0016 0.01 3 8.6 0.27 0 0.5904 4.38 13 1.80 6 0.0054 0.34 0 0.0002 0.00 4 7.4 0.27 0 0.5354 4.13 14 1.84 3 0.0046 0.33 0 0.0007 0.01 4 8.0 0.29 0 0.5358 4.03 15 1.85 4 0.0053 0.33 0 0.0001 0.00 3 8.2 0.27 0 0.5035 4.16 16 1.85 4 0.0042 0.18 0 0.0006 0.01 4 8.7 0.28 0 0.6237 4.30 17 1.85 3 0.0039 0.26 0 0.0000 0.00 4 8.2 0.27 0 0.6216 4.26 18 1.91 3 0.0044 0.30 0 0.0001 0.00 4 8.7 0.27 0 0.5613 4.23 19 1.91 7 0.0049 0.20 0 0.0021 0.01 3 9.2 0.27 0 0.5786 3.50 20 1.95 3 0.0051 0.33 0 0.0007 0.00 4 8.3 0.27 0 0.5934 4.00 Ave 1.71 3 0.0039 0.24 0 0.0005 0.00 4 8.0 0.27 0 0.5317 3.92 +/- 0.15 2 0.0008 0.06 0 0.0005 0.00 0 0.5 0.00 0 0.0552 0.39 Min 1.47 1 0.0027 0.17 0 0.0000 0.00 3 7.4 0.27 0 0.4035 3.10 Max 1.95 7 0.0054 0.34 0 0.0021 0.01 4 9.2 0.29 0 0.6237 4.38 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 ------ --- --- --- --- 1 103 23 1 0 2 97 28 1 1 (MET 11) 3 106 20 1 0 4 108 18 1 0 5 102 24 1 0 6 102 24 1 0 7 101 25 1 0 8 106 20 1 0 9 98 27 1 1 (MET 11) 10 105 21 1 0 11 102 23 1 1 (MET 11) 12 101 25 1 0 13 101 24 2 0 14 100 26 1 0 15 107 19 1 0 16 101 25 1 0 17 100 26 1 0 18 100 24 1 2 (MET 11, HIS 14) 19 108 18 1 0 20 105 21 1 0 all 80.8% 18.1% 0.8% 0.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 106 s Total computation time: 388 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University