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/SgR46/cyana/calc24_hbaromod.peaks cycle4.noa noec-final.prot aronoe.peaks cycle4.ovw noec.prot aro.peaks cycle4.pdb noec_sw-final.prot atomsw.cya* cycle4.upl noec_sw.prot autorun.cya* cycle5.noa noefold.prot cnoe1.peaks cycle5.ovw noe.prot cnoe2.peaks cycle5.pdb noe.seq cnoe4abs.peaks cycle5.upl noe_sw.prot cnoeabs-cycle7.peaks cycle.aco overint.peaks cnoeabs-cycle7-ref.peaks final.aco pred1.tab cnoeabs.peaks final.ovw rama.ps cnoe.peaks final.pdb simc.peaks cyanalog finalstereo.cya simnoemod.peaks cyana-mpi-software.e2718554 final.upl simnoe.peaks cyana-mpi-software.o2718554 getfil* ssa.cya cycle0.upl hb.cya submit_cyana* cycle1.noa hb.upl talos14.aco cycle1.ovw init.cya* talos7a.aco cycle1.pdb nnoe1.peaks talos7.aco cycle1.upl nnoe2.peaks talos7.tab cycle2.noa nnoe4abs.peaks talos.aco cycle2.ovw nnoeabs-cycle7.peaks talos.tab cycle2.pdb nnoeabs-cycle7-ref.peaks test.bmrb cycle2.upl nnoeabs.peaks unc.peaks cycle3.noa nnoe.peaks unn.peaks cycle3.ovw noeall.prot upl_c2d.cya* cycle3.pdb noec1_sw-final.prot upl_d2c.cya* cycle3.upl noec1_sw.prot ___________________________________________________________________ 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, 116 residues. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec1_sw Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ALA 2 H HA QB ALA 3 H SER 4 H HB2 THR 5 H HIS 7 HE1 GLN 19 H LYS 31 H HIS 59 H HE1 TRP 80 HD1 SER 91 H HA QB MET 92 H HA QB QG SER 107 H ASN 108 H HIS 111 HA HB2 HD2 HE1 HIS 112 H HA QB HD2 HE1 HIS 113 H HA QB HD2 HE1 HIS 114 H HA QB HD2 HE1 HIS 115 H HA QB HD2 HE1 HIS 116 H HA QB HD2 HE1 56 missing chemical shifts, completeness 91.4%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec1_sw Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. Atom Shift Dev Mean +/- Minimum Maximum CB ASN 20 45.425 4.10 38.13 1.78 33.00 42.80 HB VAL 21 -0.019 5.82 1.96 0.34 0.78 2.84 QB ALA 22 0.126 5.14 1.36 0.24 -0.02 1.77 QB ALA 24 0.198 4.84 1.36 0.24 -0.02 1.77 HB2 LYS 52 0.473 5.36 1.76 0.24 0.78 2.30 HB2 LYS 58 0.350 5.88 1.76 0.24 0.78 2.30 QG2 ILE 77 -0.326 4.21 0.81 0.27 -0.32 1.98 QB ALA 95 -0.023 5.76 1.36 0.24 -0.02 1.77 8 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1205 0.000 0.000 0.011 0.001 0 0.040 2 1640 0.000 0.000 0.003 0.000 0 0.040 3 1640 0.000 0.000 0.000 0.000 0 0.500 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 : cnoeabs.peaks Proton list: noec1_sw Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3477 0.000 0.000 0.019 0.001 0 0.040 2 5735 0.000 0.000 0.007 0.001 0 0.040 3 5735 0.000 0.000 0.238 0.019 0 0.500 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 35: 31.95 27.30 4.65 1.000 0.000 trans PRO 43: 31.96 23.66 8.30 0.010 0.990 cis PRO 100: 32.06 27.17 4.90 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, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle5.upl" read, 3127 upper limits, 4248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6436 upper limits added, 82/305 at lower/upper bound, average 4.15 A. 2457 duplicate distance restraints deleted. 943 distance restraints deleted. Distance restraint file "cycle6.upl" written, 3036 upper limits, 3882 assignments. Distance bounds: All : 3036 100.0% Intraresidue, |i-j|=0 : 725 23.9% Sequential, |i-j|=1 : 672 22.1% Short-range, |i-j|<=1 : 1397 46.0% Medium-range, 1<|i-j|<5: 646 21.3% Long-range, |i-j|>=5 : 993 32.7% Limit -2.99 A : 194 6.4% Limit 3.00-3.99 A : 919 30.3% Limit 4.00-4.99 A : 1208 39.8% Limit 5.00-5.99 A : 558 18.4% Limit 6.00- A : 154 5.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Distance restraint file "cycle6.upl" read, 3036 upper limits, 3882 assignments. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 5 stereospecific assignments added. Restraints for hydrogen bond H ILE 11 - O ASP 26 added. Restraints for hydrogen bond H LYS 13 - O ALA 24 added. Restraints for hydrogen bond H VAL 14 - O VAL 103 added. Restraints for hydrogen bond H LEU 15 - O ALA 22 added. Restraints for hydrogen bond H LEU 17 - O ASN 20 added. Restraints for hydrogen bond H ALA 24 - O LYS 13 added. Restraints for hydrogen bond H ASP 26 - O ILE 11 added. Restraints for hydrogen bond H ILE 28 - O SER 9 added. Restraints for hydrogen bond H SER 34 - O GLN 27 added. Restraints for hydrogen bond H THR 37 - O VAL 25 added. Restraints for hydrogen bond H ALA 45 - O PHE 41 added. Restraints for hydrogen bond H GLN 50 - O ASP 46 added. Restraints for hydrogen bond H LEU 51 - O ALA 47 added. Restraints for hydrogen bond H LYS 52 - O TRP 48 added. Restraints for hydrogen bond H ASP 53 - O GLN 49 added. Restraints for hydrogen bond H LEU 55 - O LEU 51 added. Restraints for hydrogen bond H GLU 56 - O LYS 52 added. Restraints for hydrogen bond H ARG 66 - O ALA 62 added. Restraints for hydrogen bond H ILE 67 - O GLU 63 added. Restraints for hydrogen bond H ASN 68 - O ALA 64 added. Restraints for hydrogen bond H VAL 69 - O ASP 65 added. Restraints for hydrogen bond H ASN 71 - O ILE 67 added. Restraints for hydrogen bond H GLN 72 - O ASN 68 added. Restraints for hydrogen bond H THR 74 - O LEU 70 added. Restraints for hydrogen bond H ILE 77 - O ALA 73 added. Restraints for hydrogen bond H ASN 78 - O THR 74 added. Restraints for hydrogen bond H PHE 79 - O GLU 75 added. Restraints for hydrogen bond H TRP 80 - O VAL 76 added. Restraints for hydrogen bond H GLN 86 - O ASP 82 added. Restraints for hydrogen bond H VAL 102 - O PHE 99 added. Restraints for hydrogen bond H VAL 103 - O LEU 12 added. Angle restraint file "cycle.aco" read, 1952 restraints for 368 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 18 s, f = 10.4422. Structure annealed in 18 s, f = 45.8050. Structure annealed in 18 s, f = 2.95925. Structure annealed in 18 s, f = 4.36955. Structure annealed in 18 s, f = 3.19231. Structure annealed in 18 s, f = 1.26696. Structure annealed in 18 s, f = 2.97805. Structure annealed in 18 s, f = 1.96071. Structure annealed in 18 s, f = 1.33855. Structure annealed in 18 s, f = 2.64592. Structure annealed in 18 s, f = 1.04184. Structure annealed in 18 s, f = 3.22880. Structure annealed in 18 s, f = 3.00612. Structure annealed in 18 s, f = 1.27505. Structure annealed in 18 s, f = 2.47914. Structure annealed in 18 s, f = 3.34787. Structure annealed in 18 s, f = 4.03876. Structure annealed in 18 s, f = 4.15265. Structure annealed in 18 s, f = 4.31585. Structure annealed in 18 s, f = 1.52809. Structure annealed in 18 s, f = 1.04858. Structure annealed in 18 s, f = 3.11599. Structure annealed in 18 s, f = 14.8854. Structure annealed in 18 s, f = 4.24797. Structure annealed in 18 s, f = 0.949912. Structure annealed in 18 s, f = 1.55296. Structure annealed in 18 s, f = 1.75050. Structure annealed in 18 s, f = 4.77220. Structure annealed in 18 s, f = 3.40834. Structure annealed in 18 s, f = 1.35885. Structure annealed in 18 s, f = 2.43420. Structure annealed in 18 s, f = 3.98247. Structure annealed in 18 s, f = 9.77104. Structure annealed in 18 s, f = 1.20334. Structure annealed in 18 s, f = 1.53700. Structure annealed in 18 s, f = 1.12182. Structure annealed in 18 s, f = 3.19503. Structure annealed in 18 s, f = 2.38765. Structure annealed in 18 s, f = 3.08720. Structure annealed in 18 s, f = 3.13975. Structure annealed in 18 s, f = 5.06056. Structure annealed in 18 s, f = 1.68607. Structure annealed in 18 s, f = 1.30272. Structure annealed in 18 s, f = 5.09385. Structure annealed in 18 s, f = 1.38478. Structure annealed in 18 s, f = 2.96642. Structure annealed in 18 s, f = 1.89725. Structure annealed in 18 s, f = 1.98801. Structure annealed in 18 s, f = 3.01908. Structure annealed in 18 s, f = 3.24599. Structure annealed in 18 s, f = 2.92335. Structure annealed in 18 s, f = 3.67930. Structure annealed in 18 s, f = 3.83208. Structure annealed in 18 s, f = 1.75375. Structure annealed in 18 s, f = 9.81547. Structure annealed in 18 s, f = 3.91284. Structure annealed in 18 s, f = 15.0922. Structure annealed in 18 s, f = 1.86240. Structure annealed in 18 s, f = 2.02682. Structure annealed in 18 s, f = 2.88766. Structure annealed in 18 s, f = 5.06711. Structure annealed in 18 s, f = 3.48386. Structure annealed in 18 s, f = 1.63617. Structure annealed in 18 s, f = 2.32565. Structure annealed in 18 s, f = 1.08047. Structure annealed in 18 s, f = 3.01574. Structure annealed in 18 s, f = 10.7572. Structure annealed in 18 s, f = 11.7859. Structure annealed in 18 s, f = 1.95403. Structure annealed in 18 s, f = 1.13417. Structure annealed in 18 s, f = 4.13195. Structure annealed in 18 s, f = 2.52626. Structure annealed in 18 s, f = 0.956982. Structure annealed in 18 s, f = 0.979012. Structure annealed in 18 s, f = 4.67783. Structure annealed in 18 s, f = 5.34449. Structure annealed in 18 s, f = 1.10010. Structure annealed in 18 s, f = 1.02742. Structure annealed in 18 s, f = 11.0333. Structure annealed in 18 s, f = 3.45024. Structure annealed in 18 s, f = 1.03488. Structure annealed in 18 s, f = 3.92130. Structure annealed in 18 s, f = 13.8164. Structure annealed in 18 s, f = 1.20402. Structure annealed in 18 s, f = 2.87979. Structure annealed in 18 s, f = 1.93122. Structure annealed in 18 s, f = 1.09375. Structure annealed in 18 s, f = 1.94046. Structure annealed in 18 s, f = 5.52842. Structure annealed in 18 s, f = 1.21354. Structure annealed in 18 s, f = 6.97189. Structure annealed in 18 s, f = 2.80111. Structure annealed in 18 s, f = 6.61296. Structure annealed in 18 s, f = 3.09500. Structure annealed in 18 s, f = 2.98614. Structure annealed in 18 s, f = 2.98114. Structure annealed in 18 s, f = 10.7818. Structure annealed in 18 s, f = 4.40962. Structure annealed in 18 s, f = 1.60297. Structure annealed in 18 s, f = 3.31675. 100 structures finished in 41 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 0.95 29 0.0050 0.33 0 0.0012 0.01 4 3.5 0.27 0 0.1897 1.68 2 0.96 24 0.0034 0.19 0 0.0004 0.00 4 4.1 0.27 0 0.1791 1.86 3 0.98 21 0.0041 0.19 0 0.0001 0.00 4 4.0 0.27 0 0.1676 1.88 4 1.03 26 0.0041 0.19 0 0.0000 0.00 4 3.9 0.31 0 0.1804 1.69 5 1.03 36 0.0055 0.25 0 0.0000 0.00 4 3.9 0.27 0 0.1773 1.81 6 1.04 23 0.0048 0.30 0 0.0000 0.00 5 4.0 0.27 0 0.1913 1.88 7 1.05 28 0.0054 0.26 0 0.0005 0.00 4 4.0 0.28 0 0.1841 1.63 8 1.08 33 0.0043 0.19 0 0.0005 0.00 4 4.3 0.27 0 0.1638 1.68 9 1.09 30 0.0054 0.24 0 0.0007 0.01 4 3.8 0.28 0 0.1740 1.61 10 1.10 36 0.0052 0.24 0 0.0000 0.00 4 4.0 0.28 0 0.1672 1.74 11 1.12 33 0.0059 0.33 0 0.0005 0.00 4 3.9 0.28 0 0.2012 1.73 12 1.13 26 0.0050 0.30 0 0.0007 0.01 5 4.2 0.27 0 0.1754 1.72 13 1.20 37 0.0059 0.24 0 0.0003 0.00 4 4.2 0.28 0 0.1745 1.59 14 1.20 29 0.0037 0.19 0 0.0000 0.00 5 4.7 0.28 0 0.1978 1.68 15 1.21 28 0.0063 0.33 0 0.0002 0.00 4 3.8 0.30 0 0.1683 1.41 16 1.27 28 0.0050 0.21 0 0.0000 0.00 4 4.6 0.28 0 0.1781 1.65 17 1.28 48 0.0063 0.22 0 0.0006 0.00 4 4.5 0.27 0 0.2344 1.75 18 1.30 38 0.0062 0.26 0 0.0000 0.00 4 4.7 0.27 0 0.1896 1.90 19 1.34 33 0.0075 0.55 0 0.0011 0.01 4 4.2 0.27 0 0.1938 1.90 20 1.36 55 0.0065 0.26 0 0.0009 0.01 4 4.7 0.27 0 0.2082 1.67 Ave 1.14 32 0.0053 0.26 0 0.0004 0.00 4 4.1 0.28 0 0.1848 1.72 +/- 0.12 8 0.0010 0.08 0 0.0004 0.00 0 0.3 0.01 0 0.0164 0.12 Min 0.95 21 0.0034 0.19 0 0.0000 0.00 4 3.5 0.27 0 0.1638 1.41 Max 1.36 55 0.0075 0.55 0 0.0012 0.01 5 4.7 0.31 0 0.2344 1.90 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 63 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, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle6.upl" read, 3036 upper limits, 3882 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 1649 of 7421 peaks, 1910 of 9715 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1649 peaks, 1865 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1649 peaks, 1204 assignments. 5772 of 7421 peaks, 7805 of 9715 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5772 peaks, 7643 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5772 peaks, 3477 assignments. 6431 upper limits added, 82/307 at lower/upper bound, average 4.15 A. 2440 duplicate distance restraints deleted. 951 ambiguous distance restraints replaced by 1513 unambiguous ones. 1536 distance restraints deleted. Distance restraint file "cycle7.upl" written, 3017 upper limits, 3017 assignments. Distance bounds: All : 3017 100.0% Intraresidue, |i-j|=0 : 695 23.0% Sequential, |i-j|=1 : 697 23.1% Short-range, |i-j|<=1 : 1392 46.1% Medium-range, 1<|i-j|<5: 665 22.0% Long-range, |i-j|>=5 : 960 31.8% Limit -2.99 A : 164 5.4% Limit 3.00-3.99 A : 875 29.0% Limit 4.00-4.99 A : 1138 37.7% Limit 5.00-5.99 A : 611 20.3% Limit 6.00- A : 225 7.5% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Distance restraint file "cycle7.upl" read, 3017 upper limits, 3017 assignments. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 5 stereospecific assignments added. Restraints for hydrogen bond H ILE 11 - O ASP 26 added. Restraints for hydrogen bond H LYS 13 - O ALA 24 added. Restraints for hydrogen bond H VAL 14 - O VAL 103 added. Restraints for hydrogen bond H LEU 15 - O ALA 22 added. Restraints for hydrogen bond H LEU 17 - O ASN 20 added. Restraints for hydrogen bond H ALA 24 - O LYS 13 added. Restraints for hydrogen bond H ASP 26 - O ILE 11 added. Restraints for hydrogen bond H ILE 28 - O SER 9 added. Restraints for hydrogen bond H SER 34 - O GLN 27 added. Restraints for hydrogen bond H THR 37 - O VAL 25 added. Restraints for hydrogen bond H ALA 45 - O PHE 41 added. Restraints for hydrogen bond H GLN 50 - O ASP 46 added. Restraints for hydrogen bond H LEU 51 - O ALA 47 added. Restraints for hydrogen bond H LYS 52 - O TRP 48 added. Restraints for hydrogen bond H ASP 53 - O GLN 49 added. Restraints for hydrogen bond H LEU 55 - O LEU 51 added. Restraints for hydrogen bond H GLU 56 - O LYS 52 added. Restraints for hydrogen bond H ARG 66 - O ALA 62 added. Restraints for hydrogen bond H ILE 67 - O GLU 63 added. Restraints for hydrogen bond H ASN 68 - O ALA 64 added. Restraints for hydrogen bond H VAL 69 - O ASP 65 added. Restraints for hydrogen bond H ASN 71 - O ILE 67 added. Restraints for hydrogen bond H GLN 72 - O ASN 68 added. Restraints for hydrogen bond H THR 74 - O LEU 70 added. Restraints for hydrogen bond H ILE 77 - O ALA 73 added. Restraints for hydrogen bond H ASN 78 - O THR 74 added. Restraints for hydrogen bond H PHE 79 - O GLU 75 added. Restraints for hydrogen bond H TRP 80 - O VAL 76 added. Restraints for hydrogen bond H GLN 86 - O ASP 82 added. Restraints for hydrogen bond H VAL 102 - O PHE 99 added. Restraints for hydrogen bond H VAL 103 - O LEU 12 added. Angle restraint file "cycle.aco" read, 1952 restraints for 368 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 1.90765. Structure annealed in 17 s, f = 1.28654. Structure annealed in 17 s, f = 4.32404. Structure annealed in 17 s, f = 10.1446. Structure annealed in 17 s, f = 4.27237. Structure annealed in 17 s, f = 3.55507. Structure annealed in 16 s, f = 5.01569. Structure annealed in 17 s, f = 8.78400. Structure annealed in 17 s, f = 3.87196. Structure annealed in 16 s, f = 3.22695. Structure annealed in 16 s, f = 2.58459. Structure annealed in 17 s, f = 4.17527. Structure annealed in 16 s, f = 1.76726. Structure annealed in 16 s, f = 4.83537. Structure annealed in 17 s, f = 1.19156. Structure annealed in 17 s, f = 4.63976. Structure annealed in 17 s, f = 3.26397. Structure annealed in 17 s, f = 22.5997. Structure annealed in 17 s, f = 3.97574. Structure annealed in 17 s, f = 4.13290. Structure annealed in 17 s, f = 7.99061. Structure annealed in 17 s, f = 100.168. Structure annealed in 16 s, f = 1.73177. Structure annealed in 16 s, f = 1.71203. Structure annealed in 16 s, f = 1.53999. Structure annealed in 16 s, f = 1.65339. Structure annealed in 16 s, f = 3.98849. Structure annealed in 16 s, f = 1.20077. Structure annealed in 17 s, f = 22.8005. Structure annealed in 16 s, f = 3.62601. Structure annealed in 16 s, f = 4.08290. Structure annealed in 16 s, f = 4.03159. Structure annealed in 17 s, f = 15.8988. Structure annealed in 16 s, f = 3.53176. Structure annealed in 16 s, f = 4.71192. Structure annealed in 16 s, f = 3.91640. Structure annealed in 16 s, f = 1.27706. Structure annealed in 17 s, f = 3.46762. Structure annealed in 17 s, f = 107.691. Structure annealed in 17 s, f = 3.57853. Structure annealed in 17 s, f = 3.52146. Structure annealed in 16 s, f = 2.53462. Structure annealed in 17 s, f = 1.36824. Structure annealed in 16 s, f = 4.23323. Structure annealed in 17 s, f = 5.87031. Structure annealed in 16 s, f = 1.25767. Structure annealed in 16 s, f = 2.10920. Structure annealed in 16 s, f = 2.52219. Structure annealed in 16 s, f = 5.15819. Structure annealed in 17 s, f = 16.3390. Structure annealed in 17 s, f = 4.09755. Structure annealed in 17 s, f = 1.29646. Structure annealed in 17 s, f = 5.73769. Structure annealed in 16 s, f = 5.15347. Structure annealed in 17 s, f = 3.29965. Structure annealed in 16 s, f = 4.85042. Structure annealed in 16 s, f = 3.57107. Structure annealed in 16 s, f = 3.34598. Structure annealed in 16 s, f = 4.20772. Structure annealed in 17 s, f = 14.0880. Structure annealed in 16 s, f = 6.62382. Structure annealed in 17 s, f = 4.99363. Structure annealed in 17 s, f = 6.06829. Structure annealed in 16 s, f = 5.41473. Structure annealed in 16 s, f = 4.30406. Structure annealed in 16 s, f = 5.02116. Structure annealed in 16 s, f = 4.69016. Structure annealed in 16 s, f = 2.87590. Structure annealed in 17 s, f = 10.7268. Structure annealed in 16 s, f = 2.11608. Structure annealed in 16 s, f = 1.08915. Structure annealed in 17 s, f = 2.25806. Structure annealed in 16 s, f = 1.62286. Structure annealed in 17 s, f = 5.23492. Structure annealed in 16 s, f = 2.22081. Structure annealed in 17 s, f = 5.54399. Structure annealed in 16 s, f = 1.29844. Structure annealed in 17 s, f = 2.14224. Structure annealed in 16 s, f = 1.28680. Structure annealed in 17 s, f = 4.47972. Structure annealed in 17 s, f = 11.5830. Structure annealed in 16 s, f = 1.03341. Structure annealed in 16 s, f = 1.51274. Structure annealed in 16 s, f = 4.84194. Structure annealed in 16 s, f = 1.19387. Structure annealed in 16 s, f = 3.61244. Structure annealed in 16 s, f = 4.47770. Structure annealed in 17 s, f = 92.9580. Structure annealed in 17 s, f = 16.5429. Structure annealed in 16 s, f = 2.00471. Structure annealed in 16 s, f = 1.27687. Structure annealed in 17 s, f = 4.83069. Structure annealed in 16 s, f = 3.79624. Structure annealed in 17 s, f = 1.47751. Structure annealed in 17 s, f = 5.11550. Structure annealed in 16 s, f = 3.52085. Structure annealed in 16 s, f = 4.57630. Structure annealed in 17 s, f = 3.55743. Structure annealed in 16 s, f = 3.65670. Structure annealed in 17 s, f = 2.64346. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.03 29 0.0076 0.51 0 0.0004 0.00 4 3.2 0.25 0 0.1447 1.43 2 1.09 39 0.0082 0.50 0 0.0004 0.00 4 3.3 0.25 0 0.1049 1.02 3 1.19 29 0.0075 0.50 0 0.0008 0.01 4 3.6 0.27 0 0.1396 1.35 4 1.19 33 0.0087 0.51 0 0.0005 0.00 4 3.6 0.25 0 0.1389 1.17 5 1.20 36 0.0086 0.51 0 0.0005 0.00 4 3.5 0.26 0 0.1453 1.48 6 1.26 36 0.0091 0.53 0 0.0004 0.00 4 3.3 0.26 0 0.1478 1.40 7 1.28 36 0.0094 0.51 0 0.0001 0.00 4 3.5 0.27 0 0.1519 1.27 8 1.28 29 0.0085 0.50 0 0.0000 0.00 4 4.0 0.26 0 0.1315 1.07 9 1.29 33 0.0096 0.51 0 0.0001 0.00 4 3.2 0.27 0 0.2077 1.70 10 1.29 48 0.0091 0.51 0 0.0010 0.01 4 3.9 0.27 0 0.1698 1.27 11 1.30 46 0.0087 0.51 0 0.0017 0.01 5 4.1 0.26 0 0.1144 0.89 12 1.30 27 0.0079 0.51 0 0.0000 0.00 5 4.0 0.25 0 0.1924 1.43 13 1.37 29 0.0086 0.50 0 0.0000 0.00 4 4.3 0.26 0 0.1416 1.18 14 1.48 45 0.0085 0.51 0 0.0000 0.00 5 4.6 0.27 0 0.1197 1.16 15 1.51 37 0.0096 0.51 0 0.0000 0.00 5 4.3 0.25 0 0.1583 1.32 16 1.54 40 0.0102 0.51 0 0.0003 0.00 5 3.9 0.25 0 0.1443 1.45 17 1.62 63 0.0099 0.51 0 0.0002 0.00 4 4.9 0.26 0 0.2103 1.99 18 1.65 37 0.0107 0.51 0 0.0013 0.01 5 4.2 0.26 0 0.1785 1.76 19 1.71 39 0.0093 0.50 0 0.0001 0.00 6 4.8 0.29 0 0.1479 1.42 20 1.73 30 0.0115 0.69 0 0.0007 0.00 5 4.0 0.25 0 0.1347 1.31 Ave 1.37 37 0.0091 0.52 0 0.0004 0.00 4 3.9 0.26 0 0.1512 1.35 +/- 0.20 8 0.0010 0.04 0 0.0005 0.00 1 0.5 0.01 0 0.0276 0.25 Min 1.03 27 0.0075 0.50 0 0.0000 0.00 4 3.2 0.25 0 0.1049 0.89 Max 1.73 63 0.0115 0.69 0 0.0017 0.01 6 4.9 0.29 0 0.2103 1.99 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 63 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 3017 upper limits, 3017 assignments. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 10 PHE HB2 HB3 1.8824 20 -------------------- as input 11 ILE HG12 HG13 2.7686 20 -------------------- as input 12 LEU HB2 HB3 4.7886 20 -------------------- as input 12 LEU QD1 QD2 20.7415 20 -------------------- as input 13 LYS HB2 HB3 0.2845 20 -------------------- as input 13 LYS HG2 HG3 3.5260 20 -------------------- as input 14 VAL QG1 QG2 32.8871 20 -------------------- as input 15 LEU QD1 QD2 2.8909 20 -------------------- as input 16 TRP HB2 HB3 0.4165 20 ******************** swapped 17 LEU QD1 QD2 4.0696 20 -------------------- as input 20 ASN HB2 HB3 1.1015 20 ******************** swapped 21 VAL QG1 QG2 24.5735 20 -------------------- as input 23 ILE HG12 HG13 1.6577 20 ******************** swapped 25 VAL QG1 QG2 36.9415 20 -------------------- as input 26 ASP HB2 HB3 8.5516 20 -------------------- as input 27 GLN HB2 HB3 4.4569 20 -------------------- as input 27 GLN HG2 HG3 1.8603 20 ******************** swapped 27 GLN HE21 HE22 0.2353 20 -------------------- as input 28 ILE HG12 HG13 4.1437 20 ******************** swapped 29 VAL QG1 QG2 42.0140 20 -------------------- as input 30 GLY HA2 HA3 0.5528 20 ******************** swapped 32 GLY HA2 HA3 0.9049 20 ******************** swapped 34 SER HB2 HB3 2.8929 20 ******************** swapped 35 PRO HB2 HB3 0.2930 20 ******************** swapped 36 LEU HB2 HB3 1.5645 20 -------------------- as input 36 LEU QD1 QD2 22.5836 20 -------------------- as input 40 PHE HB2 HB3 0.7575 20 -------------------- as input 42 TRP HB2 HB3 0.5147 20 -------------------- as input 43 PRO HG2 HG3 2.8599 20 -------------------- as input 48 TRP HB2 HB3 0.2020 20 -------------------- as input 49 GLN HB2 HB3 1.6982 20 ******************** swapped 49 GLN HG2 HG3 1.5300 20 -------------------- as input 49 GLN HE21 HE22 1.1782 20 ******************** swapped 50 GLN HB2 HB3 0.6692 20 ******************** swapped 50 GLN HG2 HG3 0.9119 20 ******************** swapped 50 GLN HE21 HE22 1.3037 20 ******************** swapped 51 LEU HB2 HB3 0.3902 20 -------------------- as input 51 LEU QD1 QD2 49.4738 20 -------------------- as input 52 LYS HB2 HB3 1.4068 20 -------------------- as input 52 LYS HG2 HG3 1.3885 20 -------------------- as input 52 LYS HD2 HD3 1.7478 20 ******************** swapped 52 LYS HE2 HE3 2.3348 20 ******************** swapped 54 GLU HB2 HB3 1.9648 20 ******************** swapped 54 GLU HG2 HG3 1.3492 20 ******************** swapped 55 LEU HB2 HB3 1.0013 20 -------------------- as input 55 LEU QD1 QD2 31.4264 20 -------------------- as input 56 GLU HB2 HB3 3.9470 20 -------------------- as input 56 GLU HG2 HG3 0.6375 20 -------------------- as input 58 LYS HB2 HB3 2.2136 20 ******************** swapped 58 LYS HG2 HG3 3.9224 20 ******************** swapped 58 LYS HD2 HD3 1.8245 20 ******************** swapped 60 TRP HB2 HB3 0.2348 20 ******************** swapped 61 ILE HG12 HG13 5.8466 20 -------------------- as input 63 GLU HB2 HB3 3.0653 20 -------------------- as input 63 GLU HG2 HG3 4.4865 20 -------------------- as input 66 ARG HB2 HB3 0.9161 20 -------------------- as input 67 ILE HG12 HG13 4.0866 20 ******************** swapped 68 ASN HB2 HB3 7.2420 20 -------------------- as input 68 ASN HD21 HD22 4.3145 20 ******************** swapped 69 VAL QG1 QG2 53.8174 20 -------------------- as input 70 LEU HB2 HB3 1.6932 20 ******************** swapped 70 LEU QD1 QD2 51.4568 20 -------------------- as input 71 ASN HB2 HB3 1.2421 20 ******************** swapped 71 ASN HD21 HD22 1.1840 20 ******************** swapped 72 GLN HB2 HB3 3.2798 20 -------------------- as input 72 GLN HG2 HG3 1.5839 20 ******************** swapped 72 GLN HE21 HE22 2.0629 20 ******************** swapped 75 GLU HB2 HB3 3.0357 20 -------------------- as input 75 GLU HG2 HG3 1.0231 20 -------------------- as input 76 VAL QG1 QG2 28.3640 20 -------------------- as input 77 ILE HG12 HG13 0.8166 20 -------------------- as input 78 ASN HB2 HB3 0.3878 20 ******************** swapped 78 ASN HD21 HD22 0.7167 20 -------------------- as input 82 ASP HB2 HB3 0.4849 20 ******************** swapped 83 LEU QD1 QD2 26.7623 20 -------------------- as input 86 GLN HG2 HG3 0.6788 20 -------------------- as input 86 GLN HE21 HE22 1.6567 20 ******************** swapped 87 ASN HD21 HD22 0.3691 20 ******************** swapped 88 LYS HB2 HB3 0.5011 20 ******************** swapped 88 LYS HD2 HD3 1.4836 20 -------------------- as input 94 GLU HB2 HB3 0.4236 20 ******************** swapped 94 GLU HG2 HG3 0.5836 20 ******************** swapped 96 GLN HB2 HB3 0.6303 20 ******************** swapped 96 GLN HE21 HE22 0.2136 20 ******************** swapped 99 PHE HB2 HB3 0.2404 20 -------------------- as input 100 PRO HB2 HB3 0.2111 20 ******************** swapped 100 PRO HG2 HG3 2.1188 20 -------------------- as input 100 PRO HD2 HD3 0.5989 20 ******************** swapped 101 GLU HB2 HB3 1.7706 20 ******************** swapped 101 GLU HG2 HG3 1.3689 20 -------------------- as input 102 VAL QG1 QG2 25.8430 20 -------------------- as input 103 VAL QG1 QG2 17.4094 20 -------------------- as input 104 PHE HB2 HB3 1.0703 20 -------------------- as input 109 LEU QD1 QD2 0.6053 20 -------------------- as input 94 stereo pairs assigned. Chemical shift list "noec1_sw-final.prot" written, 1125 chemical shifts. Macro file "finalstereo.cya" written, 94 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 99 - HZ PHE 99 4.22 4.26 4.26 Number of modified restraints: 3026 Distance restraint file "final.upl" written, 3026 upper limits, 3026 assignments. Distance bounds: All : 3026 100.0% Intraresidue, |i-j|=0 : 684 22.6% Sequential, |i-j|=1 : 708 23.4% Short-range, |i-j|<=1 : 1392 46.0% Medium-range, 1<|i-j|<5: 670 22.1% Long-range, |i-j|>=5 : 964 31.9% Limit -2.99 A : 161 5.3% Limit 3.00-3.99 A : 904 29.9% Limit 4.00-4.99 A : 1177 38.9% Limit 5.00-5.99 A : 602 19.9% Limit 6.00- A : 182 6.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. 94 stereospecific assignments defined. Distance restraint file "final.upl" read, 3026 upper limits, 3026 assignments. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H ILE 11 - O ASP 26 added. Restraints for hydrogen bond H LYS 13 - O ALA 24 added. Restraints for hydrogen bond H VAL 14 - O VAL 103 added. Restraints for hydrogen bond H LEU 15 - O ALA 22 added. Restraints for hydrogen bond H LEU 17 - O ASN 20 added. Restraints for hydrogen bond H ALA 24 - O LYS 13 added. Restraints for hydrogen bond H ASP 26 - O ILE 11 added. Restraints for hydrogen bond H ILE 28 - O SER 9 added. Restraints for hydrogen bond H SER 34 - O GLN 27 added. Restraints for hydrogen bond H THR 37 - O VAL 25 added. Restraints for hydrogen bond H ALA 45 - O PHE 41 added. Restraints for hydrogen bond H GLN 50 - O ASP 46 added. Restraints for hydrogen bond H LEU 51 - O ALA 47 added. Restraints for hydrogen bond H LYS 52 - O TRP 48 added. Restraints for hydrogen bond H ASP 53 - O GLN 49 added. Restraints for hydrogen bond H LEU 55 - O LEU 51 added. Restraints for hydrogen bond H GLU 56 - O LYS 52 added. Restraints for hydrogen bond H ARG 66 - O ALA 62 added. Restraints for hydrogen bond H ILE 67 - O GLU 63 added. Restraints for hydrogen bond H ASN 68 - O ALA 64 added. Restraints for hydrogen bond H VAL 69 - O ASP 65 added. Restraints for hydrogen bond H ASN 71 - O ILE 67 added. Restraints for hydrogen bond H GLN 72 - O ASN 68 added. Restraints for hydrogen bond H THR 74 - O LEU 70 added. Restraints for hydrogen bond H ILE 77 - O ALA 73 added. Restraints for hydrogen bond H ASN 78 - O THR 74 added. Restraints for hydrogen bond H PHE 79 - O GLU 75 added. Restraints for hydrogen bond H TRP 80 - O VAL 76 added. Restraints for hydrogen bond H GLN 86 - O ASP 82 added. Restraints for hydrogen bond H VAL 102 - O PHE 99 added. Restraints for hydrogen bond H VAL 103 - O LEU 12 added. Angle restraint file "final.aco" read, 1104 restraints for 368 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 0.684031. Structure annealed in 17 s, f = 0.873526. Structure annealed in 16 s, f = 1.34868. Structure annealed in 17 s, f = 0.829878. Structure annealed in 17 s, f = 0.868335. Structure annealed in 16 s, f = 1.02926. Structure annealed in 17 s, f = 2.42239. Structure annealed in 17 s, f = 1.03887. Structure annealed in 17 s, f = 1.54468. Structure annealed in 17 s, f = 1.18258. Structure annealed in 17 s, f = 1.41515. Structure annealed in 17 s, f = 0.887009. Structure annealed in 17 s, f = 0.910652. Structure annealed in 16 s, f = 1.64760. Structure annealed in 16 s, f = 0.976064. Structure annealed in 17 s, f = 2.97153. Structure annealed in 17 s, f = 0.775551. Structure annealed in 17 s, f = 0.730338. Structure annealed in 16 s, f = 2.63591. Structure annealed in 17 s, f = 0.667221. Structure annealed in 17 s, f = 14.9122. Structure annealed in 17 s, f = 9.87529. Structure annealed in 16 s, f = 0.910937. Structure annealed in 17 s, f = 0.699898. Structure annealed in 17 s, f = 0.900106. Structure annealed in 16 s, f = 0.780294. Structure annealed in 16 s, f = 1.11470. Structure annealed in 17 s, f = 0.931047. Structure annealed in 16 s, f = 1.62175. Structure annealed in 17 s, f = 0.799513. Structure annealed in 17 s, f = 8.01250. Structure annealed in 17 s, f = 2.34225. Structure annealed in 16 s, f = 0.774743. Structure annealed in 16 s, f = 1.14540. Structure annealed in 16 s, f = 2.28827. Structure annealed in 17 s, f = 1.14789. Structure annealed in 16 s, f = 0.785305. Structure annealed in 16 s, f = 1.01931. Structure annealed in 16 s, f = 2.09182. Structure annealed in 17 s, f = 0.742543. Structure annealed in 17 s, f = 1.15616. Structure annealed in 17 s, f = 0.702230. Structure annealed in 17 s, f = 1.42855. Structure annealed in 16 s, f = 1.28339. Structure annealed in 17 s, f = 1.86061. Structure annealed in 17 s, f = 2.48124. Structure annealed in 17 s, f = 1.62801. Structure annealed in 17 s, f = 1.05488. Structure annealed in 16 s, f = 3.19706. Structure annealed in 16 s, f = 2.19123. Structure annealed in 17 s, f = 0.849615. Structure annealed in 17 s, f = 1.74160. Structure annealed in 17 s, f = 1.10631. Structure annealed in 17 s, f = 0.832706. Structure annealed in 16 s, f = 1.05934. Structure annealed in 16 s, f = 0.695242. Structure annealed in 16 s, f = 2.51785. Structure annealed in 16 s, f = 1.22431. Structure annealed in 16 s, f = 2.64463. Structure annealed in 17 s, f = 1.35080. Structure annealed in 16 s, f = 2.21826. Structure annealed in 17 s, f = 1.10337. Structure annealed in 17 s, f = 1.18267. Structure annealed in 16 s, f = 1.09439. Structure annealed in 17 s, f = 1.42463. Structure annealed in 16 s, f = 2.36845. Structure annealed in 17 s, f = 0.723419. Structure annealed in 16 s, f = 1.06822. Structure annealed in 17 s, f = 1.03129. Structure annealed in 16 s, f = 1.48434. Structure annealed in 16 s, f = 0.831825. Structure annealed in 16 s, f = 0.828810. Structure annealed in 17 s, f = 0.736294. Structure annealed in 17 s, f = 0.781871. Structure annealed in 16 s, f = 1.02297. Structure annealed in 17 s, f = 0.795991. Structure annealed in 16 s, f = 2.92895. Structure annealed in 16 s, f = 0.803248. Structure annealed in 16 s, f = 1.58944. Structure annealed in 17 s, f = 15.2202. Structure annealed in 17 s, f = 308.483. Structure annealed in 16 s, f = 6.16831. Structure annealed in 16 s, f = 1.00448. Structure annealed in 16 s, f = 1.24291. Structure annealed in 17 s, f = 8.61410. Structure annealed in 16 s, f = 1.00648. Structure annealed in 16 s, f = 0.864569. Structure annealed in 16 s, f = 1.07273. Structure annealed in 16 s, f = 0.887206. Structure annealed in 17 s, f = 0.912254. Structure annealed in 16 s, f = 0.894372. Structure annealed in 17 s, f = 3.71877. Structure annealed in 16 s, f = 1.44678. Structure annealed in 17 s, f = 0.714509. Structure annealed in 16 s, f = 1.04429. Structure annealed in 16 s, f = 0.712746. Structure annealed in 17 s, f = 1.20394. Structure annealed in 17 s, f = 0.742216. Structure annealed in 16 s, f = 0.805990. Structure annealed in 16 s, f = 1.98050. 100 structures finished in 39 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 0.67 17 0.0028 0.15 0 0.0000 0.00 4 2.8 0.25 0 0.1103 1.10 2 0.68 20 0.0028 0.16 0 0.0004 0.00 4 3.0 0.25 0 0.1370 1.37 3 0.70 17 0.0029 0.16 0 0.0001 0.00 4 2.8 0.27 0 0.1138 1.11 4 0.70 19 0.0028 0.15 0 0.0001 0.00 4 2.8 0.27 0 0.1107 1.11 5 0.70 17 0.0029 0.15 0 0.0008 0.01 4 3.0 0.25 0 0.1429 1.17 6 0.71 23 0.0035 0.15 0 0.0003 0.00 4 3.0 0.25 0 0.1259 1.16 7 0.71 19 0.0029 0.15 0 0.0002 0.00 4 2.9 0.27 0 0.1347 1.34 8 0.72 21 0.0038 0.22 0 0.0001 0.00 4 2.8 0.25 0 0.1031 0.97 9 0.73 19 0.0030 0.15 0 0.0000 0.00 4 3.3 0.25 0 0.1497 1.25 10 0.74 19 0.0030 0.15 0 0.0000 0.00 4 3.0 0.27 0 0.1120 1.12 11 0.74 21 0.0038 0.22 0 0.0000 0.00 4 2.9 0.26 0 0.1082 1.06 12 0.74 22 0.0031 0.15 0 0.0000 0.00 4 3.0 0.27 0 0.1347 1.22 13 0.77 19 0.0045 0.30 0 0.0000 0.00 4 3.0 0.25 0 0.1134 1.16 14 0.78 20 0.0028 0.15 0 0.0004 0.00 4 3.3 0.25 0 0.1378 1.44 15 0.78 19 0.0027 0.15 0 0.0004 0.00 4 3.3 0.25 0 0.1306 1.37 16 0.78 21 0.0046 0.30 0 0.0005 0.00 4 3.0 0.25 0 0.1448 1.38 17 0.79 20 0.0046 0.30 0 0.0002 0.00 4 3.0 0.25 0 0.1435 1.32 18 0.80 19 0.0051 0.33 0 0.0004 0.00 4 2.8 0.25 0 0.1358 1.41 19 0.80 20 0.0031 0.16 0 0.0000 0.00 4 3.3 0.25 0 0.1106 1.06 20 0.80 20 0.0049 0.26 0 0.0001 0.00 4 2.9 0.25 0 0.1114 1.15 Ave 0.74 20 0.0035 0.20 0 0.0002 0.00 4 3.0 0.25 0 0.1255 1.21 +/- 4.11E-02 2 0.0008 0.06 0 0.0002 0.00 0 0.2 0.01 0 0.0147 0.13 Min 0.67 17 0.0027 0.15 0 0.0000 0.00 4 2.8 0.25 0 0.1031 0.97 Max 0.80 23 0.0051 0.33 0 0.0008 0.01 4 3.3 0.27 0 0.1497 1.44 Cut 0.02 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 93 14 0 0 2 92 15 0 0 3 95 12 0 0 4 91 16 0 0 5 94 13 0 0 6 90 17 0 0 7 95 12 0 0 8 93 14 0 0 9 90 17 0 0 10 90 17 0 0 11 93 14 0 0 12 89 17 1 0 13 95 12 0 0 14 96 11 0 0 15 95 12 0 0 16 95 12 0 0 17 95 12 0 0 18 95 12 0 0 19 94 13 0 0 20 97 10 0 0 all 87.2% 12.7% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 55 s Total computation time: 182 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University