Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n013.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;n013.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR5537/cyana/calc18mod1_hb1ali4abs.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 aronoe.peaks cycle4.ovw nnoeabs.peaks atomsw.cya* cycle4.pdb nnoe.peaks AUTO.cya* cycle4.upl noeall.prot autorun.cya* cycle5.noa noec-final.prot bb.jpg cycle5.ovw noec.prot bb.mml cycle5.pdb noec_sw-final.prot BeSureToREADME cycle5.upl noec_sw.prot cnoe1.peaks cycle.aco noefold.prot cnoe2.peaks d2oc-final.prot noeonly.prot cnoe4abs.peaks d2oc.prot noe.prot cnoeabs-cycle7.peaks d2oc_sw-final.prot noe.seq cnoeabs-cycle7-ref.peaks d2oc_sw.prot noe_sw.prot cnoeabs.peaks d2o.prot overint.peaks cnoe.peaks final.aco pred1.tab cyanalog final.ovw pred2.tab cyana-mpi-software.e2214649 final.pdb prot.seq cyana-mpi-software.e2214675 finalstereo.cya rama.ps cyana-mpi-software.e2214693 final.upl runcleanAli* cyana-mpi-software.e2214746 getfil* runcleanAro* cyana-mpi-software.e2214748 getsp* runcleansim* cyana-mpi-software.e2214750 hb1.cya simc.peaks cyana-mpi-software.o2214649 hb2.cya simnoemod.peaks cyana-mpi-software.o2214675 hb3.cya simnoe.peaks cyana-mpi-software.o2214693 hb4.cya ssa.cya cyana-mpi-software.o2214746 hb.awk submit_cyana* cyana-mpi-software.o2214748 hr55hb1.upl talos1.aco cyana-mpi-software.o2214750 hr55hb2.upl talos2.aco cycle0.upl hr55.rdc talos.aco cycle1.noa init.cya* talos.tab cycle1.ovw logali test.bmrb cycle1.pdb logsim unc.peaks cycle1.upl modali unn.peaks cycle2.noa modali1 upl_c2d.cya* cycle2.ovw modpk* upl_d2c.cya* 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, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HD2 HE1 HIS 4 HD2 HE1 HIS 5 H HD2 HE1 HIS 6 H HD2 HE1 HIS 7 H HD2 HE1 HIS 8 H HD2 HE1 SER 9 H HIS 10 H HE1 ASN 13 H GLY 14 H ALA 15 H ALA 16 H GLY 17 H THR 18 H LYS 19 H VAL 20 H LEU 22 H THR 25 H LYS 26 H GLN 27 H ALA 28 H SER 33 H ALA 34 H ASP 35 H LYS 36 H ILE 37 H SER 38 H LYS 39 H CYS 45 HG LEU 53 H ASN 59 H SER 60 H GLN 61 H LEU 62 H VAL 63 H ASP 64 H THR 65 H HIS 67 H HE1 CYS 73 HG TYR 76 H VAL 77 H ASP 78 H CYS 79 H HG GLN 82 H THR 83 H LYS 86 H PHE 87 H HZ PHE 89 H GLN 104 H SER 106 H SER 107 H ALA 108 H ALA 109 H GLY 111 H VAL 112 H GLY 114 H THR 115 H ASN 116 H VAL 118 H LEU 119 H ASN 120 H CYS 125 HG ARG 135 H 84 missing chemical shifts, completeness 88.6%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1851 0.000 0.000 0.295 0.007 1 0.030 2 2362 0.000 0.000 0.118 0.002 1 0.020 3 2362 0.000 0.001 2.628 0.054 1 0.400 Atom Residue Shift Median Deviation Peaks N ARG 84 120.079 120.079 2.628 20 H ARG 84 8.993 8.997 0.118 24 HB3 LEU 123 1.859 1.875 0.295 3 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 11202 2 -0.118 H ARG 84 11202 3 2.628 N ARG 84 11570 1 -0.295 HB3 LEU 123 3 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4247 0.000 0.000 0.016 0.001 0 0.030 2 6026 0.000 0.000 0.016 0.001 0 0.020 3 6026 0.000 0.000 0.001 0.000 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atom Shift Dev Mean +/- Minimum Maximum CA PRO 81 40.662 16.20 62.85 1.37 59.50 66.30 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3533 0.000 0.000 0.118 0.003 3 0.030 2 5601 0.000 0.000 0.195 0.008 16 0.020 3 5601 0.000 0.000 0.173 0.007 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 PRO 81 2.139 2.252 0.195 19 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11257 2 0.113 HB2 PRO 81 11258 1 0.118 HB2 PRO 81 11259 1 0.111 HB2 PRO 81 11259 2 0.113 HB2 PRO 81 11260 2 0.113 HB2 PRO 81 11261 2 0.113 HB2 PRO 81 11264 2 0.113 HB2 PRO 81 11265 2 0.113 HB2 PRO 81 11266 2 0.113 HB2 PRO 81 11270 1 0.111 HB2 PRO 81 11270 2 -0.195 HB2 PRO 81 11272 2 0.113 HB2 PRO 81 11274 2 -0.195 HB2 PRO 81 11275 2 -0.195 HB2 PRO 81 11276 2 -0.195 HB2 PRO 81 11277 2 -0.195 HB2 PRO 81 11278 2 -0.195 HB2 PRO 81 11279 2 -0.195 HB2 PRO 81 11281 2 0.113 HB2 PRO 81 19 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. CB CG CB-CG Ptrans Pcis Result PRO 56: 29.23 27.58 1.66 1.000 0.000 trans PRO 58: 32.16 27.78 4.38 1.000 0.000 trans PRO 81: 32.59 27.30 5.29 0.997 0.003 trans PRO 113: 31.81 27.46 4.34 1.000 0.000 trans PRO 117: 32.10 27.30 4.80 0.999 0.001 trans =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11943 upper limits added, 215/558 at lower/upper bound, average 4.46 A. 6224 duplicate distance restraints deleted. 1445 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4274 upper limits, 6394 assignments. Distance bounds: All : 4274 100.0% Intraresidue, |i-j|=0 : 884 20.7% Sequential, |i-j|=1 : 1128 26.4% Short-range, |i-j|<=1 : 2012 47.1% Medium-range, 1<|i-j|<5: 1279 29.9% Long-range, |i-j|>=5 : 983 23.0% Limit -2.99 A : 98 2.3% Limit 3.00-3.99 A : 1081 25.3% Limit 4.00-4.99 A : 1508 35.3% Limit 5.00-5.99 A : 1022 23.9% Limit 6.00- A : 565 13.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle6.upl" read, 4274 upper limits, 6394 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 22 s, f = 4.23563. Structure annealed in 22 s, f = 1.40238. Structure annealed in 22 s, f = 3.62714. Structure annealed in 22 s, f = 0.446240. Structure annealed in 22 s, f = 5.68112. Structure annealed in 22 s, f = 2.76179. Structure annealed in 22 s, f = 0.566828. Structure annealed in 23 s, f = 1.15272. Structure annealed in 22 s, f = 4.84876. Structure annealed in 22 s, f = 1.38321. Structure annealed in 23 s, f = 1.13384. Structure annealed in 22 s, f = 8.31777. Structure annealed in 22 s, f = 2.15678. Structure annealed in 22 s, f = 0.773674. Structure annealed in 22 s, f = 1.60489. Structure annealed in 22 s, f = 4.04991. Structure annealed in 22 s, f = 1.79990. Structure annealed in 22 s, f = 6.62427. Structure annealed in 22 s, f = 1.35329. Structure annealed in 22 s, f = 1.64387. Structure annealed in 22 s, f = 1.24006. Structure annealed in 22 s, f = 2.68304. Structure annealed in 22 s, f = 1.51229. Structure annealed in 22 s, f = 2.09190. Structure annealed in 22 s, f = 2.60553. Structure annealed in 22 s, f = 2.41981. Structure annealed in 22 s, f = 8.39293. Structure annealed in 22 s, f = 2.14271. Structure annealed in 22 s, f = 0.638697. Structure annealed in 22 s, f = 7.07128. Structure annealed in 22 s, f = 4.07449. Structure annealed in 22 s, f = 8.96090. Structure annealed in 22 s, f = 0.851952. Structure annealed in 23 s, f = 6.00056. Structure annealed in 24 s, f = 0.920530. Structure annealed in 22 s, f = 15.7536. Structure annealed in 22 s, f = 1.35943. Structure annealed in 22 s, f = 6.25211. Structure annealed in 23 s, f = 351.068. Structure annealed in 22 s, f = 3.29944. Structure annealed in 22 s, f = 2.36341. Structure annealed in 22 s, f = 0.930817. Structure annealed in 22 s, f = 5.75227. Structure annealed in 22 s, f = 1.17301. Structure annealed in 22 s, f = 3.14936. Structure annealed in 22 s, f = 7.81031. Structure annealed in 22 s, f = 3.00694. Structure annealed in 22 s, f = 2.23522. Structure annealed in 22 s, f = 4.10172. Structure annealed in 22 s, f = 1.90762. Structure annealed in 22 s, f = 5.47088. Structure annealed in 22 s, f = 1.69179. Structure annealed in 22 s, f = 0.565300. Structure annealed in 22 s, f = 8.99325. Structure annealed in 22 s, f = 2.00519. Structure annealed in 22 s, f = 6.34426. Structure annealed in 22 s, f = 2.79024. Structure annealed in 22 s, f = 16.6564. Structure annealed in 22 s, f = 9.15343. Structure annealed in 22 s, f = 2.09434. Structure annealed in 22 s, f = 7.38930. Structure annealed in 22 s, f = 3.00345. Structure annealed in 22 s, f = 1.93924. Structure annealed in 22 s, f = 126.134. Structure annealed in 22 s, f = 1.74415. Structure annealed in 22 s, f = 2.37438. Structure annealed in 22 s, f = 7.07527. Structure annealed in 22 s, f = 3.69416. Structure annealed in 22 s, f = 1.16864. Structure annealed in 22 s, f = 1.40924. Structure annealed in 22 s, f = 2.07011. Structure annealed in 22 s, f = 4.16738. Structure annealed in 23 s, f = 1.08268. Structure annealed in 22 s, f = 5.37232. Structure annealed in 22 s, f = 5.89683. Structure annealed in 22 s, f = 8.23169. Structure annealed in 23 s, f = 4.07277. Structure annealed in 22 s, f = 5.71312. Structure annealed in 22 s, f = 14.2591. Structure annealed in 22 s, f = 0.671313. Structure annealed in 22 s, f = 2.75588. Structure annealed in 22 s, f = 1.14264. Structure annealed in 22 s, f = 7.31443. Structure annealed in 22 s, f = 2.17229. Structure annealed in 22 s, f = 1.70051. Structure annealed in 22 s, f = 4.23595. Structure annealed in 22 s, f = 0.869632. Structure annealed in 22 s, f = 6.13464. Structure annealed in 22 s, f = 128.434. Structure annealed in 23 s, f = 0.760613. Structure annealed in 23 s, f = 3.59664. Structure annealed in 22 s, f = 5.11137. Structure annealed in 22 s, f = 1.19821. Structure annealed in 22 s, f = 1.01838. Structure annealed in 22 s, f = 2.15763. Structure annealed in 22 s, f = 4.07988. Structure annealed in 22 s, f = 1.76128. Structure annealed in 22 s, f = 1.06791. Structure annealed in 22 s, f = 0.698999. Structure annealed in 22 s, f = 1.59334. 100 structures finished in 53 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 0.45 0 0.0014 0.06 0 0.0000 0.00 2 2.1 0.29 0 0.1616 1.08 2 0.57 2 0.0025 0.23 0 0.0001 0.00 2 2.1 0.29 0 0.1103 0.76 3 0.57 2 0.0022 0.15 0 0.0008 0.01 2 2.7 0.29 0 0.2080 1.36 4 0.64 4 0.0036 0.28 0 0.0003 0.00 2 2.5 0.30 0 0.1345 0.88 5 0.67 3 0.0032 0.23 0 0.0002 0.00 2 2.8 0.29 0 0.1588 0.91 6 0.70 4 0.0039 0.32 0 0.0002 0.00 2 2.4 0.29 0 0.1366 0.96 7 0.76 5 0.0037 0.20 0 0.0008 0.01 2 3.2 0.29 0 0.2880 2.46 8 0.77 3 0.0040 0.29 0 0.0008 0.01 2 3.0 0.29 0 0.2351 2.00 9 0.85 6 0.0045 0.30 0 0.0002 0.00 2 3.0 0.29 0 0.1237 0.80 10 0.87 8 0.0047 0.28 0 0.0007 0.01 2 3.3 0.29 0 0.1438 0.88 11 0.92 6 0.0052 0.30 0 0.0004 0.00 2 3.2 0.29 0 0.2060 1.28 12 0.93 8 0.0056 0.39 0 0.0002 0.00 2 2.7 0.29 0 0.1404 1.14 13 1.02 8 0.0055 0.31 0 0.0005 0.00 2 3.3 0.29 0 0.2753 2.33 14 1.07 8 0.0057 0.34 0 0.0011 0.01 2 3.6 0.29 0 0.1600 0.96 15 1.08 9 0.0052 0.25 0 0.0061 0.06 2 4.0 0.29 0 0.2496 1.89 16 1.13 9 0.0061 0.33 0 0.0009 0.01 3 3.6 0.29 0 0.1888 1.61 17 1.14 10 0.0059 0.31 0 0.0007 0.01 2 4.0 0.29 0 0.1743 1.44 18 1.15 7 0.0058 0.32 0 0.0004 0.00 3 3.3 0.29 0 0.2227 1.54 19 1.17 10 0.0055 0.35 0 0.0009 0.01 3 3.8 0.29 0 0.2336 1.83 20 1.17 7 0.0072 0.44 0 0.0004 0.00 2 2.8 0.29 0 0.1780 1.53 Ave 0.88 6 0.0046 0.28 0 0.0008 0.01 2 3.1 0.29 0 0.1865 1.38 +/- 0.23 3 0.0014 0.08 0 0.0013 0.01 0 0.5 0.00 0 0.0501 0.50 Min 0.45 0 0.0014 0.06 0 0.0000 0.00 2 2.1 0.29 0 0.1103 0.76 Max 1.17 10 0.0072 0.44 0 0.0061 0.06 3 4.0 0.30 0 0.2880 2.46 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: 100 s =================== NOE assignment cycle 7 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4274 upper limits, 6394 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3036 of 27023 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 2988 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12248 of 27023 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12088 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11739 of 27023 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11474 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11943 upper limits added, 215/560 at lower/upper bound, average 4.46 A. 6219 duplicate distance restraints deleted. 1967 ambiguous distance restraints replaced by 3043 unambiguous ones. 2762 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4038 upper limits, 4038 assignments. Distance bounds: All : 4038 100.0% Intraresidue, |i-j|=0 : 741 18.4% Sequential, |i-j|=1 : 1083 26.8% Short-range, |i-j|<=1 : 1824 45.2% Medium-range, 1<|i-j|<5: 1265 31.3% Long-range, |i-j|>=5 : 949 23.5% Limit -2.99 A : 85 2.1% Limit 3.00-3.99 A : 947 23.5% Limit 4.00-4.99 A : 1293 32.0% Limit 5.00-5.99 A : 1008 25.0% Limit 6.00- A : 704 17.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle7.upl" read, 4038 upper limits, 4038 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 5.50806. Structure annealed in 19 s, f = 5.20026. Structure annealed in 19 s, f = 4.48516. Structure annealed in 19 s, f = 1.91858. Structure annealed in 19 s, f = 6.10628. Structure annealed in 19 s, f = 10.0114. Structure annealed in 19 s, f = 0.605978. Structure annealed in 19 s, f = 5.38427. Structure annealed in 19 s, f = 5.96255. Structure annealed in 19 s, f = 0.837672. Structure annealed in 19 s, f = 8.77068. Structure annealed in 19 s, f = 6.64441. Structure annealed in 19 s, f = 3.78464. Structure annealed in 19 s, f = 2.49427. Structure annealed in 19 s, f = 5.18000. Structure annealed in 19 s, f = 11.0820. Structure annealed in 19 s, f = 4.48521. Structure annealed in 19 s, f = 5.74595. Structure annealed in 19 s, f = 8.51041. Structure annealed in 19 s, f = 2.15666. Structure annealed in 19 s, f = 1.38427. Structure annealed in 20 s, f = 8.17494. Structure annealed in 19 s, f = 6.74792. Structure annealed in 19 s, f = 3.17270. Structure annealed in 19 s, f = 0.917804. Structure annealed in 20 s, f = 169.429. Structure annealed in 20 s, f = 169.343. Structure annealed in 19 s, f = 1.90401. Structure annealed in 19 s, f = 3.53742. Structure annealed in 19 s, f = 2.51768. Structure annealed in 20 s, f = 4.87322. Structure annealed in 19 s, f = 1.62740. Structure annealed in 19 s, f = 4.01386. Structure annealed in 20 s, f = 306.791. Structure annealed in 19 s, f = 5.22406. Structure annealed in 19 s, f = 0.769846. Structure annealed in 19 s, f = 3.50415. Structure annealed in 19 s, f = 16.4597. Structure annealed in 19 s, f = 6.86439. Structure annealed in 19 s, f = 2.02962. Structure annealed in 19 s, f = 4.64522. Structure annealed in 19 s, f = 3.72827. Structure annealed in 19 s, f = 2.67001. Structure annealed in 19 s, f = 4.00776. Structure annealed in 19 s, f = 2.07660. Structure annealed in 19 s, f = 3.78243. Structure annealed in 19 s, f = 7.90632. Structure annealed in 19 s, f = 4.84950. Structure annealed in 19 s, f = 1.81618. Structure annealed in 21 s, f = 650.296. Structure annealed in 19 s, f = 8.84769. Structure annealed in 19 s, f = 7.20112. Structure annealed in 20 s, f = 174.754. Structure annealed in 19 s, f = 3.92039. Structure annealed in 19 s, f = 5.82435. Structure annealed in 19 s, f = 4.70185. Structure annealed in 19 s, f = 7.48905. Structure annealed in 19 s, f = 3.15699. Structure annealed in 19 s, f = 5.94376. Structure annealed in 19 s, f = 4.48829. Structure annealed in 19 s, f = 7.22751. Structure annealed in 19 s, f = 2.26993. Structure annealed in 20 s, f = 23.3483. Structure annealed in 19 s, f = 4.16097. Structure annealed in 19 s, f = 3.21554. Structure annealed in 19 s, f = 3.12415. Structure annealed in 19 s, f = 8.49840. Structure annealed in 19 s, f = 2.49718. Structure annealed in 19 s, f = 9.95294. Structure annealed in 19 s, f = 6.49818. Structure annealed in 20 s, f = 309.049. Structure annealed in 19 s, f = 3.22831. Structure annealed in 19 s, f = 4.08167. Structure annealed in 19 s, f = 6.47948. Structure annealed in 19 s, f = 8.53221. Structure annealed in 19 s, f = 3.85893. Structure annealed in 19 s, f = 2.18685. Structure annealed in 19 s, f = 11.3010. Structure annealed in 19 s, f = 3.80592. Structure annealed in 19 s, f = 2.54118. Structure annealed in 19 s, f = 5.19841. Structure annealed in 19 s, f = 5.02699. Structure annealed in 19 s, f = 5.77974. Structure annealed in 19 s, f = 2.22963. Structure annealed in 19 s, f = 10.4627. Structure annealed in 19 s, f = 5.77871. Structure annealed in 19 s, f = 7.14431. Structure annealed in 19 s, f = 3.33512. Structure annealed in 19 s, f = 1.55467. Structure annealed in 19 s, f = 4.60344. Structure annealed in 19 s, f = 4.05253. Structure annealed in 19 s, f = 4.51470. Structure annealed in 19 s, f = 0.845847. Structure annealed in 19 s, f = 5.38381. Structure annealed in 19 s, f = 5.63966. Structure annealed in 19 s, f = 2.73864. Structure annealed in 19 s, f = 1.76733. Structure annealed in 20 s, f = 416.939. Structure annealed in 19 s, f = 5.18131. Structure annealed in 19 s, f = 4.55516. 100 structures finished in 45 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.61 5 0.0044 0.16 0 0.0019 0.02 2 2.3 0.29 0 0.2353 2.12 2 0.77 6 0.0058 0.30 0 0.0006 0.00 2 2.5 0.28 0 0.1814 1.16 3 0.84 9 0.0063 0.26 0 0.0014 0.01 2 3.0 0.28 0 0.1919 1.22 4 0.85 7 0.0059 0.30 0 0.0003 0.00 2 2.8 0.29 0 0.1718 1.24 5 0.92 8 0.0055 0.24 0 0.0010 0.01 3 3.5 0.28 0 0.2106 1.41 6 1.38 9 0.0095 0.47 0 0.0031 0.03 2 3.6 0.29 0 0.2648 1.86 7 1.55 13 0.0093 0.45 0 0.0015 0.01 2 4.6 0.29 0 0.3663 3.37 8 1.63 16 0.0101 0.41 0 0.0010 0.01 3 4.1 0.29 0 0.2231 1.30 9 1.77 14 0.0111 0.44 0 0.0019 0.01 3 3.8 0.29 0 0.3912 3.45 10 1.82 19 0.0106 0.55 0 0.0014 0.01 3 4.9 0.30 0 0.3085 2.59 11 1.90 15 0.0113 0.66 0 0.0014 0.01 3 3.9 0.28 0 0.2179 1.33 12 1.92 16 0.0103 0.41 0 0.0009 0.01 3 4.7 0.30 0 0.3649 3.23 13 2.03 18 0.0126 0.51 0 0.0022 0.02 2 4.0 0.28 0 0.2982 2.21 14 2.08 10 0.0095 0.47 0 0.0006 0.00 5 5.0 0.33 0 0.3606 3.59 15 2.16 22 0.0119 0.45 0 0.0011 0.01 3 5.2 0.28 0 0.3934 3.23 16 2.19 13 0.0134 0.79 0 0.0007 0.01 2 3.8 0.29 0 0.2410 1.85 17 2.23 11 0.0111 0.57 0 0.0018 0.02 5 5.8 0.28 0 0.3900 3.62 18 2.27 23 0.0118 0.58 0 0.0009 0.01 3 5.7 0.28 0 0.2644 2.05 19 2.49 12 0.0144 0.91 0 0.0014 0.01 2 3.6 0.29 0 0.3226 2.64 20 2.50 10 0.0134 0.92 0 0.0014 0.01 3 4.5 0.28 0 0.4480 4.06 Ave 1.69 13 0.0099 0.49 0 0.0013 0.01 3 4.1 0.29 0 0.2923 2.38 +/- 0.59 5 0.0029 0.20 0 0.0006 0.01 1 0.9 0.01 0 0.0812 0.94 Min 0.61 5 0.0044 0.16 0 0.0003 0.00 2 2.3 0.28 0 0.1718 1.16 Max 2.50 23 0.0144 0.92 0 0.0031 0.03 5 5.8 0.33 0 0.4480 4.06 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: 99 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4038 upper limits, 4038 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 LYS HB2 HB3 1.8065 20 ******************** swapped 26 LYS HB2 HB3 1.0398 20 -------------------- as input 27 GLN HB2 HB3 0.8562 20 ******************** swapped 27 GLN HG2 HG3 1.8884 20 ******************** swapped 32 ILE HG12 HG13 2.6221 20 -------------------- as input 36 LYS HB2 HB3 0.6697 20 ******************** swapped 36 LYS HG2 HG3 0.6660 20 -------------------- as input 36 LYS HD2 HD3 1.3895 20 -------------------- as input 37 ILE HG12 HG13 0.7939 20 -------------------- as input 38 SER HB2 HB3 0.6248 20 -------------------- as input 40 GLU HB2 HB3 0.7208 20 ******************** swapped 42 LEU HB2 HB3 1.8201 20 ******************** swapped 43 LEU HB2 HB3 0.2802 20 -------------------- as input 44 GLU HG2 HG3 0.3782 20 ******************** swapped 47 ASP HB2 HB3 1.2676 20 ******************** swapped 48 LEU HB2 HB3 0.2645 20 ******************** swapped 49 LEU HB2 HB3 0.6576 20 -------------------- as input 53 LEU QD1 QD2 20.1227 20 -------------------- as input 55 GLU HB2 HB3 1.4071 20 -------------------- as input 55 GLU HG2 HG3 1.0837 20 -------------------- as input 56 PRO HD2 HD3 2.7509 20 -------------------- as input 58 PRO HG2 HG3 1.1001 20 -------------------- as input 58 PRO HD2 HD3 3.5744 20 -------------------- as input 61 GLN HB2 HB3 0.8608 20 -------------------- as input 62 LEU HB2 HB3 0.6778 20 ******************** swapped 64 ASP HB2 HB3 1.4193 20 ******************** swapped 66 GLY HA2 HA3 3.1921 20 -------------------- as input 68 GLN HB2 HB3 1.8345 20 ******************** swapped 68 GLN HG2 HG3 0.7351 20 -------------------- as input 68 GLN HE21 HE22 2.8039 20 -------------------- as input 69 LEU HB2 HB3 4.0322 20 ******************** swapped 70 LEU HB2 HB3 2.6116 20 ******************** swapped 72 TYR HB2 HB3 0.3789 20 -------------------- as input 73 CYS HB2 HB3 0.8064 20 -------------------- as input 75 GLY HA2 HA3 0.2921 20 -------------------- as input 76 TYR HB2 HB3 0.8863 20 ******************** swapped 78 ASP HB2 HB3 0.8382 20 -------------------- as input 80 ILE HG12 HG13 0.2392 20 ******************** swapped 81 PRO HB2 HB3 0.8904 20 ******************** swapped 84 ARG HB2 HB3 2.3225 20 -------------------- as input 85 ASN HB2 HB3 1.7744 20 -------------------- as input 86 LYS HB2 HB3 1.9673 20 -------------------- as input 90 ARG HG2 HG3 0.5098 20 -------------------- as input 91 GLU HB2 HB3 1.2251 20 ******************** swapped 91 GLU HG2 HG3 1.1104 20 -------------------- as input 95 LYS HB2 HB3 1.1860 20 -------------------- as input 95 LYS HD2 HD3 0.7929 20 -------------------- as input 96 LEU HB2 HB3 0.9820 20 ******************** swapped 97 GLU HB2 HB3 2.1653 20 ******************** swapped 97 GLU HG2 HG3 0.8221 20 ******************** swapped 98 LEU HB2 HB3 0.3966 20 -------------------- as input 100 LEU HB2 HB3 4.7458 20 -------------------- as input 101 GLN HB2 HB3 0.4985 20 -------------------- as input 101 GLN HG2 HG3 3.1335 20 ******************** swapped 101 GLN HE21 HE22 0.7865 20 ******************** swapped 102 GLU HB2 HB3 0.6335 20 ******************** swapped 102 GLU HG2 HG3 0.3334 20 ******************** swapped 103 LEU HB2 HB3 4.3818 20 -------------------- as input 104 GLN HB2 HB3 5.5627 20 -------------------- as input 104 GLN HG2 HG3 1.9040 20 -------------------- as input 104 GLN HE21 HE22 0.4023 20 ******************** swapped 111 GLY HA2 HA3 1.4345 20 -------------------- as input 113 PRO HB2 HB3 0.2934 20 ******************** swapped 113 PRO HG2 HG3 1.4684 20 ******************** swapped 113 PRO HD2 HD3 1.6841 20 -------------------- as input 114 GLY HA2 HA3 0.8777 20 -------------------- as input 117 PRO HB2 HB3 1.9887 20 ******************** swapped 119 LEU HB2 HB3 4.4697 20 ******************** swapped 121 ASN HB2 HB3 4.3082 20 ******************** swapped 121 ASN HD21 HD22 1.9554 20 ******************** swapped 122 LEU HB2 HB3 2.1295 20 ******************** swapped 123 LEU HB2 HB3 1.1533 20 ******************** swapped 124 SER HB2 HB3 1.9666 20 ******************** swapped 125 CYS HB2 HB3 9.3084 20 -------------------- as input 127 GLN HB2 HB3 2.1845 20 ******************** swapped 127 GLN HE21 HE22 0.2360 20 ******************** swapped 128 GLU HB2 HB3 1.1061 20 ******************** swapped 129 ILE HG12 HG13 0.6829 20 ******************** swapped 134 GLN HG2 HG3 5.1269 20 -------------------- as input 134 GLN HE21 HE22 2.1127 20 ******************** swapped 80 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 104 stereospecific assignments. Number of modified restraints: 4124 Distance restraint file "final.upl" written, 4038 upper limits, 4038 assignments. Distance bounds: All : 4124 100.0% Intraresidue, |i-j|=0 : 755 18.3% Sequential, |i-j|=1 : 1082 26.2% Short-range, |i-j|<=1 : 1837 44.5% Medium-range, 1<|i-j|<5: 1345 32.6% Long-range, |i-j|>=5 : 942 22.8% Limit -2.99 A : 176 4.3% Limit 3.00-3.99 A : 996 24.2% Limit 4.00-4.99 A : 1350 32.7% Limit 5.00-5.99 A : 999 24.2% Limit 6.00- A : 603 14.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. 104 stereospecific assignments defined. Distance restraint file "final.upl" read, 4038 upper limits, 4038 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Angle restraint file "final.aco" read, 1242 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 1.26353. Structure annealed in 19 s, f = 1.73674. Structure annealed in 20 s, f = 0.733954. Structure annealed in 20 s, f = 0.867498. Structure annealed in 20 s, f = 1.24983. Structure annealed in 20 s, f = 0.506135. Structure annealed in 20 s, f = 0.857626. Structure annealed in 20 s, f = 0.703880. Structure annealed in 20 s, f = 2.19718. Structure annealed in 20 s, f = 0.836134. Structure annealed in 20 s, f = 1.43079. Structure annealed in 20 s, f = 0.819336. Structure annealed in 20 s, f = 1.10491. Structure annealed in 20 s, f = 3.09989. Structure annealed in 20 s, f = 0.668486. Structure annealed in 20 s, f = 0.583710. Structure annealed in 19 s, f = 2.99157. Structure annealed in 21 s, f = 188.152. Structure annealed in 20 s, f = 145.851. Structure annealed in 20 s, f = 1.27249. Structure annealed in 20 s, f = 0.704775. Structure annealed in 20 s, f = 88.3759. Structure annealed in 20 s, f = 1.55807. Structure annealed in 20 s, f = 1.52181. Structure annealed in 20 s, f = 0.754987. Structure annealed in 20 s, f = 0.626648. Structure annealed in 20 s, f = 0.534420. Structure annealed in 19 s, f = 0.524036. Structure annealed in 20 s, f = 0.819726. Structure annealed in 20 s, f = 1.89043. Structure annealed in 20 s, f = 1.55497. Structure annealed in 20 s, f = 2.56383. Structure annealed in 20 s, f = 1.59375. Structure annealed in 20 s, f = 2.08130. Structure annealed in 19 s, f = 0.766676. Structure annealed in 19 s, f = 0.589336. Structure annealed in 20 s, f = 0.900710. Structure annealed in 20 s, f = 2.08418. Structure annealed in 20 s, f = 0.513760. Structure annealed in 20 s, f = 0.656985. Structure annealed in 21 s, f = 327.832. Structure annealed in 20 s, f = 1.43587. Structure annealed in 19 s, f = 1.78488. Structure annealed in 20 s, f = 1.93311. Structure annealed in 20 s, f = 2.73902. Structure annealed in 20 s, f = 4.10533. Structure annealed in 20 s, f = 0.668439. Structure annealed in 20 s, f = 0.443029. Structure annealed in 20 s, f = 0.477426. Structure annealed in 20 s, f = 1.30695. Structure annealed in 19 s, f = 2.32770. Structure annealed in 20 s, f = 2.75999. Structure annealed in 20 s, f = 4.59762. Structure annealed in 20 s, f = 1.01445. Structure annealed in 19 s, f = 0.565775. Structure annealed in 20 s, f = 1.66372. Structure annealed in 20 s, f = 0.558302. Structure annealed in 20 s, f = 2.92954. Structure annealed in 20 s, f = 0.851836. Structure annealed in 20 s, f = 0.822372. Structure annealed in 20 s, f = 1.30093. Structure annealed in 19 s, f = 1.66825. Structure annealed in 20 s, f = 0.627691. Structure annealed in 20 s, f = 0.812065. Structure annealed in 20 s, f = 0.821724. Structure annealed in 20 s, f = 1.02968. Structure annealed in 20 s, f = 2.53744. Structure annealed in 20 s, f = 1.75794. Structure annealed in 20 s, f = 0.578797. Structure annealed in 20 s, f = 1.90082. Structure annealed in 20 s, f = 0.742333. Structure annealed in 20 s, f = 1.53264. Structure annealed in 20 s, f = 2.25595. Structure annealed in 20 s, f = 1.36428. Structure annealed in 20 s, f = 0.765144. Structure annealed in 20 s, f = 1.31824. Structure annealed in 20 s, f = 4.05104. Structure annealed in 20 s, f = 3.17851. Structure annealed in 19 s, f = 0.515374. Structure annealed in 20 s, f = 85.5345. Structure annealed in 20 s, f = 0.836114. Structure annealed in 20 s, f = 1.31834. Structure annealed in 20 s, f = 2.91647. Structure annealed in 20 s, f = 0.903624. Structure annealed in 19 s, f = 1.09184. Structure annealed in 19 s, f = 0.527059. Structure annealed in 20 s, f = 1.36625. Structure annealed in 20 s, f = 0.522660. Structure annealed in 19 s, f = 0.914913. Structure annealed in 19 s, f = 1.08378. Structure annealed in 20 s, f = 1.85607. Structure annealed in 20 s, f = 2.80066. Structure annealed in 20 s, f = 3.38869. Structure annealed in 20 s, f = 1.42976. Structure annealed in 20 s, f = 0.630808. Structure annealed in 19 s, f = 1.40547. Structure annealed in 20 s, f = 1.66427. Structure annealed in 20 s, f = 0.495040. Structure annealed in 20 s, f = 2.55147. Structure annealed in 20 s, f = 2.55107. 100 structures finished in 49 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 0.44 0 0.0016 0.07 0 0.0004 0.00 2 2.0 0.29 0 0.1181 0.80 2 0.48 1 0.0020 0.11 0 0.0007 0.01 2 2.5 0.29 0 0.1478 0.96 3 0.50 2 0.0027 0.14 0 0.0006 0.00 2 2.4 0.29 0 0.1225 0.89 4 0.51 1 0.0023 0.13 0 0.0000 0.00 2 2.2 0.29 0 0.1380 1.05 5 0.51 2 0.0030 0.25 0 0.0004 0.00 2 2.1 0.29 0 0.1528 1.36 6 0.52 1 0.0027 0.16 0 0.0007 0.01 2 2.5 0.29 0 0.1417 0.93 7 0.52 2 0.0027 0.14 0 0.0012 0.01 2 2.4 0.28 0 0.1987 1.69 8 0.52 1 0.0014 0.10 0 0.0003 0.00 2 2.2 0.29 0 0.0993 0.73 9 0.53 1 0.0024 0.12 0 0.0004 0.00 2 2.3 0.29 0 0.1810 1.64 10 0.53 2 0.0031 0.16 0 0.0005 0.00 2 2.1 0.29 0 0.1414 0.97 11 0.56 1 0.0023 0.11 0 0.0004 0.00 2 2.4 0.29 0 0.1218 0.96 12 0.57 1 0.0031 0.18 0 0.0008 0.01 2 2.5 0.29 0 0.1692 1.10 13 0.58 3 0.0028 0.13 0 0.0006 0.00 2 2.8 0.29 0 0.1434 0.98 14 0.58 2 0.0037 0.27 0 0.0001 0.00 2 2.2 0.29 0 0.1535 1.09 15 0.59 2 0.0025 0.13 0 0.0004 0.00 2 2.4 0.29 0 0.1199 0.84 16 0.63 4 0.0038 0.18 0 0.0004 0.00 2 2.6 0.29 0 0.1190 0.87 17 0.63 4 0.0041 0.22 0 0.0007 0.00 2 2.6 0.29 0 0.1428 1.11 18 0.63 2 0.0047 0.43 0 0.0002 0.00 2 1.8 0.29 0 0.0968 0.64 19 0.66 1 0.0029 0.14 0 0.0001 0.00 2 2.9 0.29 0 0.1602 1.11 20 0.67 1 0.0027 0.21 0 0.0007 0.01 3 2.7 0.29 0 0.1989 2.17 Ave 0.56 2 0.0028 0.17 0 0.0005 0.00 2 2.4 0.29 0 0.1433 1.09 +/- 6.04E-02 1 0.0008 0.08 0 0.0003 0.00 0 0.3 0.00 0 0.0279 0.36 Min 0.44 0 0.0014 0.07 0 0.0000 0.00 2 1.8 0.28 0 0.0968 0.64 Max 0.67 4 0.0047 0.43 0 0.0012 0.01 3 2.9 0.29 0 0.1989 2.17 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 ------ --- --- --- --- 1 107 14 0 0 2 109 11 0 1 (ALA 16) 3 102 19 0 0 4 108 13 0 0 5 106 15 0 0 6 105 16 0 0 7 102 19 0 0 8 108 13 0 0 9 104 17 0 0 10 107 14 0 0 11 106 15 0 0 12 103 18 0 0 13 106 15 0 0 14 105 16 0 0 15 105 16 0 0 16 104 17 0 0 17 102 19 0 0 18 104 17 0 0 19 106 15 0 0 20 104 17 0 0 all 86.9% 13.1% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 72 s Total computation time: 273 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University