Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n010.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;n010.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR5537/cyana/calc18mod1_hbali4abs.peaks cycle3.ovw nnoe1.peaks aliabs-cycle7.peaks cycle3.pdb nnoe2.peaks aliabs-cycle7-ref.peaks cycle3.upl nnoe4abs.peaks aliabs.peaks cycle4.noa nnoeabs-cycle7.peaks alimod.peaks cycle4.ovw nnoeabs-cycle7-ref.peaks ali.peaks cycle4.pdb nnoeabs.peaks aronoe.peaks cycle4.upl nnoe.peaks atomsw.cya* cycle5.noa noeall.prot AUTO.cya* cycle5.ovw noec-final.prot autorun.cya* cycle5.pdb noec.prot bb.jpg cycle5.upl noec_sw-final.prot bb.mml cycle.aco noec_sw.prot BeSureToREADME d2oc-final.prot noefold.prot cnoe1.peaks d2oc.prot noeonly.prot cnoe2.peaks d2oc_sw-final.prot noe.prot cnoe4abs.peaks d2oc_sw.prot noe.seq cnoeabs-cycle7.peaks d2o.prot noe_sw.prot cnoeabs-cycle7-ref.peaks final.aco overint.peaks cnoeabs.peaks final.ovw pred1.tab cnoe.peaks final.pdb pred2.tab cyanalog finalstereo.cya prot.seq cyana-mpi-software.e2214649 final.upl rama.ps cyana-mpi-software.e2214675 getfil* runcleanAli* cyana-mpi-software.e2214693 getsp* runcleanAro* cyana-mpi-software.e2214746 hb1.cya runcleansim* cyana-mpi-software.o2214649 hb2.cya simc.peaks cyana-mpi-software.o2214675 hb3.cya simnoemod.peaks cyana-mpi-software.o2214693 hb.awk simnoe.peaks cyana-mpi-software.o2214746 hr55hb1.upl ssa.cya cycle0.upl hr55hb2.upl submit_cyana* cycle1.noa hr55.rdc talos1.aco cycle1.ovw init.cya* talos2.aco cycle1.pdb logali talos.aco cycle1.upl logsim talos.tab cycle2.noa modali test.bmrb cycle2.ovw modali1 unc.peaks cycle2.pdb modpk* unn.peaks cycle2.upl modsim upl_c2d.cya* cycle3.noa modsim1 upl_d2c.cya* ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-08 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 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 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 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 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 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. 11938 upper limits added, 214/559 at lower/upper bound, average 4.46 A. 6242 duplicate distance restraints deleted. 1434 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4262 upper limits, 6409 assignments. Distance bounds: All : 4262 100.0% Intraresidue, |i-j|=0 : 886 20.8% Sequential, |i-j|=1 : 1113 26.1% Short-range, |i-j|<=1 : 1999 46.9% Medium-range, 1<|i-j|<5: 1284 30.1% Long-range, |i-j|>=5 : 979 23.0% Limit -2.99 A : 98 2.3% Limit 3.00-3.99 A : 1078 25.3% Limit 4.00-4.99 A : 1496 35.1% Limit 5.00-5.99 A : 1046 24.5% Limit 6.00- A : 544 12.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 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 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, 4262 upper limits, 6409 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 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 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 = 1.74106. Structure annealed in 22 s, f = 2.11725. Structure annealed in 23 s, f = 2.88144. Structure annealed in 22 s, f = 0.643627. Structure annealed in 22 s, f = 2.31302. Structure annealed in 22 s, f = 1.58389. Structure annealed in 22 s, f = 5.07296. Structure annealed in 22 s, f = 2.35942. Structure annealed in 23 s, f = 7.24041. Structure annealed in 22 s, f = 4.27054. Structure annealed in 22 s, f = 5.11629. Structure annealed in 23 s, f = 6.92238. Structure annealed in 22 s, f = 3.54329. Structure annealed in 22 s, f = 1.30030. Structure annealed in 22 s, f = 1.01963. Structure annealed in 23 s, f = 5.19138. Structure annealed in 23 s, f = 6.42733. Structure annealed in 23 s, f = 1.28078. Structure annealed in 23 s, f = 15.3494. Structure annealed in 23 s, f = 10.4756. Structure annealed in 23 s, f = 8.60841. Structure annealed in 22 s, f = 5.50770. Structure annealed in 23 s, f = 2.08161. Structure annealed in 23 s, f = 2.62107. Structure annealed in 22 s, f = 2.26059. Structure annealed in 22 s, f = 0.962208. Structure annealed in 22 s, f = 1.42766. Structure annealed in 22 s, f = 3.56010. Structure annealed in 22 s, f = 2.86949. Structure annealed in 22 s, f = 8.91857. Structure annealed in 22 s, f = 8.67231. Structure annealed in 22 s, f = 1.29523. Structure annealed in 23 s, f = 3.41555. Structure annealed in 22 s, f = 6.49477. Structure annealed in 22 s, f = 7.26124. Structure annealed in 22 s, f = 2.32191. Structure annealed in 23 s, f = 127.653. Structure annealed in 22 s, f = 6.66503. Structure annealed in 22 s, f = 2.74366. Structure annealed in 22 s, f = 2.05722. Structure annealed in 22 s, f = 3.73911. Structure annealed in 22 s, f = 5.17827. Structure annealed in 22 s, f = 2.53584. Structure annealed in 22 s, f = 1.20736. Structure annealed in 23 s, f = 135.562. Structure annealed in 22 s, f = 3.03364. Structure annealed in 22 s, f = 7.64055. Structure annealed in 22 s, f = 7.68630. Structure annealed in 22 s, f = 2.68269. Structure annealed in 22 s, f = 11.7573. Structure annealed in 22 s, f = 5.54913. Structure annealed in 22 s, f = 4.49362. Structure annealed in 23 s, f = 1.07079. Structure annealed in 22 s, f = 1.60156. Structure annealed in 22 s, f = 7.19014. Structure annealed in 22 s, f = 3.77554. Structure annealed in 22 s, f = 1.40539. Structure annealed in 22 s, f = 19.3902. Structure annealed in 22 s, f = 0.636449. Structure annealed in 22 s, f = 2.52151. Structure annealed in 22 s, f = 3.02782. Structure annealed in 22 s, f = 5.86880. Structure annealed in 23 s, f = 5.99783. Structure annealed in 22 s, f = 2.06522. Structure annealed in 22 s, f = 5.47809. Structure annealed in 22 s, f = 6.39950. Structure annealed in 22 s, f = 1.68873. Structure annealed in 22 s, f = 2.49349. Structure annealed in 22 s, f = 5.65044. Structure annealed in 22 s, f = 1.59182. Structure annealed in 22 s, f = 2.07181. Structure annealed in 22 s, f = 4.05110. Structure annealed in 22 s, f = 3.68334. Structure annealed in 22 s, f = 1.32832. Structure annealed in 22 s, f = 12.0799. Structure annealed in 23 s, f = 5.35909. Structure annealed in 22 s, f = 7.69757. Structure annealed in 22 s, f = 5.87036. Structure annealed in 22 s, f = 0.547379. Structure annealed in 22 s, f = 87.4060. Structure annealed in 22 s, f = 3.89766. Structure annealed in 22 s, f = 6.60596. Structure annealed in 23 s, f = 9.03677. Structure annealed in 22 s, f = 17.3869. Structure annealed in 22 s, f = 1.00079. Structure annealed in 22 s, f = 7.32768. Structure annealed in 22 s, f = 7.09971. Structure annealed in 22 s, f = 5.95765. Structure annealed in 23 s, f = 132.495. Structure annealed in 22 s, f = 4.11668. Structure annealed in 22 s, f = 8.10019. Structure annealed in 22 s, f = 4.34855. Structure annealed in 23 s, f = 8.48212. Structure annealed in 22 s, f = 1.53482. Structure annealed in 22 s, f = 2.33074. Structure annealed in 22 s, f = 3.50105. Structure annealed in 22 s, f = 12.5475. Structure annealed in 22 s, f = 5.75826. Structure annealed in 22 s, f = 2.88192. Structure annealed in 22 s, f = 2.51450. 100 structures finished in 54 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 0.55 0 0.0021 0.08 0 0.0021 0.02 2 2.8 0.29 0 0.2165 1.73 2 0.64 2 0.0025 0.19 0 0.0007 0.01 2 2.8 0.29 0 0.2208 1.68 3 0.64 1 0.0029 0.11 0 0.0012 0.01 2 3.0 0.29 0 0.2173 1.70 4 0.96 6 0.0046 0.27 0 0.0018 0.01 2 3.9 0.29 0 0.2711 2.14 5 1.00 6 0.0051 0.38 0 0.0006 0.00 2 3.8 0.29 0 0.3793 3.42 6 1.02 10 0.0056 0.24 0 0.0012 0.01 2 3.6 0.29 0 0.2152 1.74 7 1.07 7 0.0046 0.21 0 0.0004 0.00 3 4.3 0.29 0 0.2555 2.13 8 1.21 8 0.0062 0.37 0 0.0011 0.01 3 3.8 0.29 0 0.2165 1.68 9 1.28 17 0.0070 0.31 0 0.0030 0.03 2 3.8 0.29 1 0.5111 5.93 10 1.30 11 0.0067 0.38 0 0.0011 0.01 3 3.6 0.30 0 0.2749 1.80 11 1.30 7 0.0057 0.42 0 0.0012 0.01 3 4.4 0.29 0 0.3672 4.04 12 1.33 6 0.0046 0.19 0 0.0020 0.01 5 5.4 0.29 0 0.2197 1.70 13 1.41 7 0.0072 0.63 0 0.0049 0.04 2 4.3 0.29 0 0.2669 1.59 14 1.43 5 0.0062 0.39 0 0.0018 0.02 3 3.9 0.29 0 0.2102 1.69 15 1.53 16 0.0061 0.20 0 0.0022 0.02 2 5.9 0.29 1 0.6163 5.11 16 1.58 9 0.0062 0.37 0 0.0005 0.00 3 5.3 0.32 0 0.2167 1.79 17 1.59 13 0.0070 0.41 0 0.0013 0.01 4 4.9 0.29 0 0.2126 1.81 18 1.60 12 0.0076 0.41 0 0.0022 0.02 2 4.8 0.29 0 0.3931 3.91 19 1.69 7 0.0082 0.63 0 0.0018 0.02 3 4.3 0.29 0 0.2120 1.77 20 1.74 17 0.0083 0.50 0 0.0017 0.01 2 5.2 0.29 0 0.3340 2.25 Ave 1.24 8 0.0057 0.33 0 0.0017 0.01 3 4.2 0.29 0 0.2914 2.48 +/- 0.35 5 0.0017 0.15 0 0.0010 0.01 1 0.8 0.01 0 0.1094 1.25 Min 0.55 0 0.0021 0.08 0 0.0004 0.00 2 2.8 0.29 0 0.2102 1.59 Max 1.74 17 0.0083 0.63 0 0.0049 0.04 5 5.9 0.32 1 0.6163 5.93 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: 105 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 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 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, 4262 upper limits, 6409 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3054 of 27050 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 3006 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12248 of 27050 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12087 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11748 of 27050 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11481 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11940 upper limits added, 214/562 at lower/upper bound, average 4.46 A. 6209 duplicate distance restraints deleted. 1996 ambiguous distance restraints replaced by 3118 unambiguous ones. 2795 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4058 upper limits, 4058 assignments. Distance bounds: All : 4058 100.0% Intraresidue, |i-j|=0 : 740 18.2% Sequential, |i-j|=1 : 1085 26.7% Short-range, |i-j|<=1 : 1825 45.0% Medium-range, 1<|i-j|<5: 1283 31.6% Long-range, |i-j|>=5 : 950 23.4% Limit -2.99 A : 82 2.0% Limit 3.00-3.99 A : 942 23.2% Limit 4.00-4.99 A : 1291 31.8% Limit 5.00-5.99 A : 1016 25.0% Limit 6.00- A : 727 17.9% 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 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 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, 4058 upper limits, 4058 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 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 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 = 1.28108. Structure annealed in 19 s, f = 1.04567. Structure annealed in 19 s, f = 1.77665. Structure annealed in 19 s, f = 2.54809. Structure annealed in 20 s, f = 174.359. Structure annealed in 19 s, f = 0.924457. Structure annealed in 19 s, f = 0.768319. Structure annealed in 20 s, f = 2.52800. Structure annealed in 19 s, f = 3.52844. Structure annealed in 19 s, f = 4.90235. Structure annealed in 19 s, f = 1.16682. Structure annealed in 19 s, f = 2.36861. Structure annealed in 19 s, f = 8.95164. Structure annealed in 19 s, f = 3.74225. Structure annealed in 19 s, f = 7.25357. Structure annealed in 19 s, f = 2.64281. Structure annealed in 20 s, f = 190.443. Structure annealed in 19 s, f = 5.45122. Structure annealed in 19 s, f = 7.60957. Structure annealed in 19 s, f = 4.92890. Structure annealed in 19 s, f = 3.06852. Structure annealed in 19 s, f = 10.7871. Structure annealed in 19 s, f = 0.755325. Structure annealed in 19 s, f = 7.07710. Structure annealed in 19 s, f = 0.845826. Structure annealed in 19 s, f = 3.98982. Structure annealed in 19 s, f = 19.0866. Structure annealed in 19 s, f = 16.7911. Structure annealed in 19 s, f = 7.70032. Structure annealed in 19 s, f = 1.40949. Structure annealed in 19 s, f = 2.04685. Structure annealed in 19 s, f = 8.76511. Structure annealed in 19 s, f = 5.54166. Structure annealed in 19 s, f = 7.80574. Structure annealed in 20 s, f = 4.57059. Structure annealed in 19 s, f = 1.07514. Structure annealed in 19 s, f = 5.79348. Structure annealed in 19 s, f = 8.96235. Structure annealed in 20 s, f = 14.1866. Structure annealed in 19 s, f = 1.91424. Structure annealed in 19 s, f = 4.98925. Structure annealed in 19 s, f = 2.16854. Structure annealed in 19 s, f = 5.06138. Structure annealed in 19 s, f = 7.41821. Structure annealed in 19 s, f = 10.2818. Structure annealed in 19 s, f = 6.40227. Structure annealed in 19 s, f = 8.52230. Structure annealed in 19 s, f = 0.754946. Structure annealed in 19 s, f = 3.12565. Structure annealed in 19 s, f = 6.13357. Structure annealed in 19 s, f = 5.93293. Structure annealed in 19 s, f = 1.61977. Structure annealed in 19 s, f = 1.84730. Structure annealed in 19 s, f = 3.64037. Structure annealed in 19 s, f = 101.249. Structure annealed in 19 s, f = 8.04314. Structure annealed in 19 s, f = 0.795334. Structure annealed in 19 s, f = 43.0123. Structure annealed in 19 s, f = 3.86619. Structure annealed in 19 s, f = 1.65911. Structure annealed in 19 s, f = 5.31431. Structure annealed in 19 s, f = 6.90190. Structure annealed in 20 s, f = 4.80017. Structure annealed in 19 s, f = 5.20637. Structure annealed in 19 s, f = 18.9809. Structure annealed in 19 s, f = 2.93362. Structure annealed in 19 s, f = 0.601050. Structure annealed in 20 s, f = 7.52707. Structure annealed in 19 s, f = 5.50956. Structure annealed in 19 s, f = 6.49198. Structure annealed in 19 s, f = 5.98937. Structure annealed in 19 s, f = 13.3826. Structure annealed in 19 s, f = 3.34458. Structure annealed in 19 s, f = 3.79840. Structure annealed in 19 s, f = 4.42218. Structure annealed in 19 s, f = 9.11891. Structure annealed in 19 s, f = 0.799371. Structure annealed in 19 s, f = 8.00269. Structure annealed in 19 s, f = 3.72053. Structure annealed in 19 s, f = 4.32984. Structure annealed in 19 s, f = 0.863681. Structure annealed in 19 s, f = 3.25814. Structure annealed in 19 s, f = 5.70811. Structure annealed in 19 s, f = 2.46288. Structure annealed in 19 s, f = 6.04710. Structure annealed in 19 s, f = 2.26949. Structure annealed in 19 s, f = 10.9326. Structure annealed in 19 s, f = 5.50391. Structure annealed in 19 s, f = 3.81753. Structure annealed in 19 s, f = 4.88526. Structure annealed in 19 s, f = 4.94435. Structure annealed in 19 s, f = 0.995955. Structure annealed in 19 s, f = 6.66470. Structure annealed in 19 s, f = 7.77769. Structure annealed in 19 s, f = 0.864956. Structure annealed in 19 s, f = 8.75389. Structure annealed in 19 s, f = 8.64328. Structure annealed in 20 s, f = 411.091. Structure annealed in 19 s, f = 4.75135. Structure annealed in 19 s, f = 3.25280. 100 structures finished in 48 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 0.60 4 0.0037 0.14 0 0.0006 0.00 2 2.8 0.29 0 0.2069 1.61 2 0.75 6 0.0053 0.28 0 0.0011 0.01 2 2.8 0.29 0 0.2538 1.94 3 0.76 5 0.0042 0.19 0 0.0009 0.01 2 3.4 0.29 0 0.2600 1.79 4 0.77 4 0.0042 0.15 0 0.0008 0.01 2 3.6 0.29 0 0.2150 1.60 5 0.80 8 0.0056 0.32 0 0.0010 0.01 2 2.9 0.29 0 0.2208 1.71 6 0.80 4 0.0057 0.41 0 0.0014 0.01 2 3.0 0.29 0 0.2359 1.92 7 0.85 4 0.0036 0.15 0 0.0011 0.01 3 3.5 0.29 0 0.2482 1.99 8 0.86 5 0.0058 0.42 0 0.0014 0.01 2 2.9 0.29 0 0.2220 1.65 9 0.86 6 0.0062 0.45 0 0.0018 0.01 2 3.1 0.29 0 0.2237 1.54 10 0.92 3 0.0063 0.45 0 0.0010 0.01 2 3.3 0.29 0 0.2052 1.42 11 1.00 5 0.0059 0.30 0 0.0022 0.02 2 4.0 0.29 0 0.2241 1.65 12 1.05 6 0.0078 0.45 0 0.0016 0.01 2 3.1 0.29 0 0.2413 1.88 13 1.08 3 0.0057 0.32 0 0.0019 0.01 3 4.3 0.29 0 0.2587 1.65 14 1.17 11 0.0072 0.27 0 0.0026 0.02 2 4.8 0.30 0 0.3057 2.13 15 1.28 8 0.0061 0.29 0 0.0026 0.02 4 4.3 0.29 0 0.1994 1.32 16 1.41 11 0.0085 0.49 0 0.0013 0.01 2 4.6 0.29 0 0.2532 1.51 17 1.62 12 0.0090 0.34 0 0.0012 0.01 2 5.4 0.29 0 0.2747 1.91 18 1.66 14 0.0098 0.46 0 0.0037 0.03 3 4.5 0.29 0 0.2510 1.41 19 1.78 7 0.0104 0.67 0 0.0013 0.01 3 4.2 0.29 0 0.2124 1.31 20 1.85 16 0.0107 0.52 0 0.0021 0.02 2 4.8 0.29 0 0.2642 1.47 Ave 1.09 7 0.0066 0.35 0 0.0016 0.01 2 3.8 0.29 0 0.2388 1.67 +/- 0.37 4 0.0021 0.14 0 0.0007 0.01 1 0.8 0.00 0 0.0264 0.23 Min 0.60 3 0.0036 0.14 0 0.0006 0.00 2 2.8 0.29 0 0.1994 1.31 Max 1.85 16 0.0107 0.67 0 0.0037 0.03 4 5.4 0.30 0 0.3057 2.13 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: 98 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 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 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, 4058 upper limits, 4058 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 1.8866 20 ******************** swapped 27 GLN HB2 HB3 0.3087 20 ******************** swapped 27 GLN HG2 HG3 0.3440 20 ******************** swapped 30 GLU HB2 HB3 2.3923 20 -------------------- as input 31 LYS HB2 HB3 0.2255 20 -------------------- as input 32 ILE HG12 HG13 3.4960 20 -------------------- as input 36 LYS HB2 HB3 1.0636 20 ******************** swapped 36 LYS HG2 HG3 0.5939 20 -------------------- as input 36 LYS HD2 HD3 1.4195 20 -------------------- as input 37 ILE HG12 HG13 0.9463 20 -------------------- as input 38 SER HB2 HB3 0.3136 20 -------------------- as input 39 LYS HB2 HB3 0.4223 20 -------------------- as input 42 LEU HB2 HB3 2.2874 20 ******************** swapped 43 LEU HB2 HB3 0.2627 20 -------------------- as input 44 GLU HG2 HG3 0.4042 20 ******************** swapped 47 ASP HB2 HB3 1.1820 20 ******************** swapped 49 LEU HB2 HB3 0.4129 20 -------------------- as input 53 LEU HB2 HB3 0.2508 20 ******************** swapped 53 LEU QD1 QD2 19.0979 20 -------------------- as input 55 GLU HB2 HB3 1.5054 20 -------------------- as input 55 GLU HG2 HG3 0.6570 20 -------------------- as input 56 PRO HD2 HD3 2.6902 20 -------------------- as input 58 PRO HG2 HG3 0.5772 20 -------------------- as input 58 PRO HD2 HD3 3.8359 20 -------------------- as input 61 GLN HB2 HB3 1.0876 20 -------------------- as input 62 LEU HB2 HB3 2.5719 20 -------------------- as input 64 ASP HB2 HB3 1.6692 20 ******************** swapped 66 GLY HA2 HA3 4.4793 20 -------------------- as input 67 HIS HB2 HB3 0.2274 20 ******************** swapped 68 GLN HB2 HB3 1.0899 20 ******************** swapped 68 GLN HG2 HG3 0.8368 20 -------------------- as input 68 GLN HE21 HE22 0.6189 20 -------------------- as input 69 LEU HB2 HB3 2.6240 20 ******************** swapped 70 LEU HB2 HB3 6.6963 20 ******************** swapped 72 TYR HB2 HB3 0.3740 20 -------------------- as input 73 CYS HB2 HB3 0.6084 20 -------------------- as input 75 GLY HA2 HA3 0.5871 20 -------------------- as input 76 TYR HB2 HB3 0.9752 20 ******************** swapped 80 ILE HG12 HG13 0.5821 20 ******************** swapped 81 PRO HB2 HB3 0.9230 20 ******************** swapped 81 PRO HD2 HD3 0.5712 20 -------------------- as input 84 ARG HB2 HB3 0.8779 20 -------------------- as input 85 ASN HB2 HB3 0.2281 20 ******************** swapped 86 LYS HB2 HB3 2.0681 20 -------------------- as input 87 PHE HB2 HB3 6.4761 20 -------------------- as input 90 ARG HG2 HG3 0.8010 20 -------------------- as input 91 GLU HB2 HB3 0.9762 20 ******************** swapped 91 GLU HG2 HG3 0.6141 20 -------------------- as input 95 LYS HB2 HB3 3.2013 20 -------------------- as input 96 LEU HB2 HB3 1.1975 20 ******************** swapped 97 GLU HB2 HB3 1.3179 20 ******************** swapped 97 GLU HG2 HG3 2.3856 20 -------------------- as input 100 LEU HB2 HB3 4.9303 20 -------------------- as input 101 GLN HB2 HB3 0.4955 20 -------------------- as input 101 GLN HG2 HG3 2.8580 20 ******************** swapped 101 GLN HE21 HE22 1.3324 20 ******************** swapped 102 GLU HB2 HB3 0.6816 20 ******************** swapped 102 GLU HG2 HG3 0.4761 20 ******************** swapped 103 LEU HB2 HB3 5.2185 20 -------------------- as input 104 GLN HB2 HB3 5.3110 20 -------------------- as input 104 GLN HG2 HG3 1.4509 20 -------------------- as input 104 GLN HE21 HE22 0.4010 20 ******************** swapped 111 GLY HA2 HA3 1.5843 20 -------------------- as input 113 PRO HB2 HB3 0.3333 20 ******************** swapped 113 PRO HG2 HG3 2.0631 20 ******************** swapped 113 PRO HD2 HD3 1.1939 20 -------------------- as input 114 GLY HA2 HA3 0.9011 20 -------------------- as input 117 PRO HB2 HB3 1.9316 20 ******************** swapped 117 PRO HG2 HG3 0.3197 20 -------------------- as input 119 LEU HB2 HB3 4.0070 20 ******************** swapped 120 ASN HD21 HD22 2.6706 20 -------------------- as input 122 LEU HB2 HB3 2.7812 20 ******************** swapped 123 LEU HB2 HB3 1.2167 20 ******************** swapped 125 CYS HB2 HB3 7.1392 20 -------------------- as input 127 GLN HB2 HB3 1.5297 20 ******************** swapped 127 GLN HE21 HE22 0.2348 20 ******************** swapped 128 GLU HB2 HB3 2.5640 20 ******************** swapped 129 ILE HG12 HG13 0.8594 20 ******************** swapped 131 ASP HB2 HB3 0.7537 20 -------------------- as input 134 GLN HG2 HG3 5.2481 20 -------------------- as input 134 GLN HE21 HE22 1.5213 20 ******************** swapped 81 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, 105 stereospecific assignments. Number of modified restraints: 4143 Distance restraint file "final.upl" written, 4061 upper limits, 4061 assignments. Distance bounds: All : 4143 100.0% Intraresidue, |i-j|=0 : 764 18.4% Sequential, |i-j|=1 : 1085 26.2% Short-range, |i-j|<=1 : 1849 44.6% Medium-range, 1<|i-j|<5: 1353 32.7% Long-range, |i-j|>=5 : 941 22.7% Limit -2.99 A : 173 4.2% Limit 3.00-3.99 A : 987 23.8% Limit 4.00-4.99 A : 1356 32.7% Limit 5.00-5.99 A : 996 24.0% Limit 6.00- A : 631 15.2% 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 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 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. 105 stereospecific assignments defined. Distance restraint file "final.upl" read, 4061 upper limits, 4061 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 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 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 = 6.37530. Structure annealed in 19 s, f = 1.05528. Structure annealed in 20 s, f = 1.67607. Structure annealed in 20 s, f = 0.843895. Structure annealed in 20 s, f = 1.51579. Structure annealed in 19 s, f = 1.09023. Structure annealed in 20 s, f = 1.57060. Structure annealed in 20 s, f = 1.11842. Structure annealed in 20 s, f = 0.772231. Structure annealed in 20 s, f = 2.04269. Structure annealed in 20 s, f = 1.66428. Structure annealed in 20 s, f = 0.764296. Structure annealed in 20 s, f = 86.9038. Structure annealed in 20 s, f = 0.885088. Structure annealed in 20 s, f = 3.49700. Structure annealed in 20 s, f = 1.28518. Structure annealed in 19 s, f = 0.884615. Structure annealed in 20 s, f = 1.10674. Structure annealed in 20 s, f = 1.28476. Structure annealed in 20 s, f = 5.21375. Structure annealed in 20 s, f = 91.6666. Structure annealed in 20 s, f = 0.537217. Structure annealed in 20 s, f = 0.990132. Structure annealed in 20 s, f = 0.822298. Structure annealed in 20 s, f = 1.16911. Structure annealed in 20 s, f = 5.35371. Structure annealed in 20 s, f = 146.765. Structure annealed in 20 s, f = 5.24437. Structure annealed in 19 s, f = 1.18536. Structure annealed in 19 s, f = 0.825288. Structure annealed in 20 s, f = 2.16187. Structure annealed in 20 s, f = 1.00489. Structure annealed in 20 s, f = 1.20511. Structure annealed in 20 s, f = 1.22250. Structure annealed in 20 s, f = 0.471970. Structure annealed in 20 s, f = 0.525240. Structure annealed in 20 s, f = 1.17866. Structure annealed in 20 s, f = 5.36457. Structure annealed in 20 s, f = 1.98141. Structure annealed in 20 s, f = 4.53516. Structure annealed in 21 s, f = 453.302. Structure annealed in 20 s, f = 2.04969. Structure annealed in 20 s, f = 0.682254. Structure annealed in 19 s, f = 1.45400. Structure annealed in 20 s, f = 1.59404. Structure annealed in 19 s, f = 1.52380. Structure annealed in 19 s, f = 1.24073. Structure annealed in 20 s, f = 4.90971. Structure annealed in 20 s, f = 3.95730. Structure annealed in 20 s, f = 1.56390. Structure annealed in 20 s, f = 4.76899. Structure annealed in 20 s, f = 1.33341. Structure annealed in 19 s, f = 6.40027. Structure annealed in 20 s, f = 0.878910. Structure annealed in 20 s, f = 1.57193. Structure annealed in 19 s, f = 3.21998. Structure annealed in 19 s, f = 1.41610. Structure annealed in 20 s, f = 4.33067. Structure annealed in 20 s, f = 1.25510. Structure annealed in 20 s, f = 0.792156. Structure annealed in 20 s, f = 1.63862. Structure annealed in 20 s, f = 0.774928. Structure annealed in 20 s, f = 0.638378. Structure annealed in 19 s, f = 1.46190. Structure annealed in 20 s, f = 1.61608. Structure annealed in 20 s, f = 1.13240. Structure annealed in 20 s, f = 0.644518. Structure annealed in 20 s, f = 1.22986. Structure annealed in 20 s, f = 0.670801. Structure annealed in 20 s, f = 0.541870. Structure annealed in 20 s, f = 0.797353. Structure annealed in 20 s, f = 1.25717. Structure annealed in 20 s, f = 0.994868. Structure annealed in 20 s, f = 0.901346. Structure annealed in 20 s, f = 1.39524. Structure annealed in 20 s, f = 2.12227. Structure annealed in 20 s, f = 1.33290. Structure annealed in 20 s, f = 1.36246. Structure annealed in 19 s, f = 4.18908. Structure annealed in 20 s, f = 1.28585. Structure annealed in 20 s, f = 1.52960. Structure annealed in 20 s, f = 1.20997. Structure annealed in 20 s, f = 0.782406. Structure annealed in 20 s, f = 4.48832. Structure annealed in 19 s, f = 2.64052. Structure annealed in 19 s, f = 1.07013. Structure annealed in 19 s, f = 1.35780. Structure annealed in 20 s, f = 0.729939. Structure annealed in 19 s, f = 0.627295. Structure annealed in 19 s, f = 1.28361. Structure annealed in 19 s, f = 0.822148. Structure annealed in 20 s, f = 3.05100. Structure annealed in 20 s, f = 1.37158. Structure annealed in 20 s, f = 0.675753. Structure annealed in 20 s, f = 0.861128. Structure annealed in 20 s, f = 5.90740. Structure annealed in 20 s, f = 2.37617. Structure annealed in 20 s, f = 0.809258. Structure annealed in 20 s, f = 0.661285. Structure annealed in 19 s, f = 0.990541. 100 structures finished in 48 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 0.47 0 0.0021 0.08 0 0.0011 0.01 2 2.3 0.29 0 0.1752 1.32 2 0.53 0 0.0026 0.09 0 0.0011 0.01 2 2.5 0.29 0 0.1887 1.22 3 0.54 0 0.0020 0.08 0 0.0009 0.01 2 2.6 0.29 0 0.1864 1.34 4 0.54 0 0.0024 0.10 0 0.0004 0.00 2 2.5 0.29 0 0.2187 1.94 5 0.63 2 0.0034 0.13 0 0.0011 0.01 2 3.0 0.29 0 0.2046 1.50 6 0.64 3 0.0040 0.25 0 0.0009 0.01 2 2.6 0.29 0 0.1641 1.15 7 0.64 2 0.0030 0.13 0 0.0018 0.01 2 3.0 0.29 0 0.2010 1.47 8 0.66 1 0.0040 0.28 0 0.0006 0.00 2 2.9 0.29 0 0.2261 1.44 9 0.67 3 0.0041 0.23 0 0.0008 0.01 2 2.9 0.29 0 0.2153 1.70 10 0.68 2 0.0037 0.23 0 0.0006 0.00 2 2.8 0.29 0 0.2139 1.52 11 0.68 1 0.0041 0.29 0 0.0004 0.00 2 3.0 0.29 0 0.2488 1.58 12 0.73 1 0.0043 0.33 0 0.0003 0.00 2 2.9 0.29 0 0.2625 1.70 13 0.76 4 0.0042 0.24 0 0.0006 0.00 2 3.2 0.29 0 0.1889 1.58 14 0.77 2 0.0044 0.34 0 0.0019 0.02 2 3.3 0.29 0 0.2127 1.65 15 0.77 3 0.0048 0.31 0 0.0002 0.00 2 2.8 0.29 0 0.1951 1.35 16 0.78 7 0.0050 0.21 0 0.0012 0.01 2 3.0 0.29 0 0.2866 1.72 17 0.79 2 0.0057 0.41 0 0.0013 0.01 2 2.9 0.29 0 0.1884 1.34 18 0.80 6 0.0051 0.21 0 0.0017 0.01 2 3.1 0.29 0 0.2255 1.58 19 0.81 6 0.0055 0.25 0 0.0011 0.01 2 3.1 0.29 0 0.2077 1.58 20 0.82 3 0.0056 0.43 0 0.0008 0.01 2 3.1 0.29 0 0.2300 1.90 Ave 0.69 2 0.0040 0.23 0 0.0009 0.01 2 2.9 0.29 0 0.2120 1.53 +/- 0.10 2 0.0011 0.10 0 0.0005 0.00 0 0.3 0.00 0 0.0288 0.20 Min 0.47 0 0.0020 0.08 0 0.0002 0.00 2 2.3 0.29 0 0.1641 1.15 Max 0.82 7 0.0057 0.43 0 0.0019 0.02 2 3.3 0.29 0 0.2866 1.94 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 ------ --- --- --- --- 1 108 13 0 0 2 105 16 0 0 3 108 13 0 0 4 104 17 0 0 5 109 12 0 0 6 108 13 0 0 7 106 15 0 0 8 105 16 0 0 9 108 13 0 0 10 109 12 0 0 11 107 14 0 0 12 106 15 0 0 13 107 14 0 0 14 106 15 0 0 15 108 13 0 0 16 106 15 0 0 17 103 18 0 0 18 107 14 0 0 19 109 12 0 0 20 105 16 0 0 all 88.2% 11.8% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 72 s Total computation time: 276 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University