Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n009.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;n009.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR5537/cyana/calc18mod1ali4abs.peaks cycle3.pdb nnoe2.peaks aliabs-cycle7.peaks cycle3.upl nnoe4abs.peaks aliabs-cycle7-ref.peaks cycle4.noa nnoeabs-cycle7.peaks aliabs.peaks cycle4.ovw nnoeabs-cycle7-ref.peaks alimod.peaks cycle4.pdb nnoeabs.peaks ali.peaks cycle4.upl nnoe.peaks aronoe.peaks cycle5.noa noeall.prot atomsw.cya* cycle5.ovw noec-final.prot AUTO.cya* cycle5.pdb noec.prot autorun.cya* cycle5.upl noec_sw-final.prot bb.jpg cycle.aco noec_sw.prot bb.mml d2oc-final.prot noefold.prot BeSureToREADME d2oc.prot noeonly.prot cnoe1.peaks d2oc_sw-final.prot noe.prot cnoe2.peaks d2oc_sw.prot noe.seq cnoe4abs.peaks d2o.prot noe_sw.prot cnoeabs-cycle7.peaks final.aco overint.peaks cnoeabs-cycle7-ref.peaks final.ovw pred1.tab cnoeabs.peaks final.pdb pred2.tab cnoe.peaks finalstereo.cya prot.seq cyanalog final.upl rama.ps cyana-mpi-software.e2214649 getfil* runcleanAli* cyana-mpi-software.e2214675 getsp* runcleanAro* cyana-mpi-software.e2214693 hb1.cya runcleansim* cyana-mpi-software.o2214649 hb2.cya simc.peaks cyana-mpi-software.o2214675 hb.awk simnoemod.peaks cyana-mpi-software.o2214693 hr55hb1.upl simnoe.peaks cycle0.upl hr55hb2.upl ssa.cya cycle1.noa hr55.rdc submit_cyana* cycle1.ovw init.cya* talos1.aco cycle1.pdb logali talos2.aco cycle1.upl logsim talos.aco cycle2.noa modali talos.tab cycle2.ovw modali1 test.bmrb cycle2.pdb modpk* unc.peaks cycle2.upl modsim unn.peaks cycle3.noa modsim1 upl_c2d.cya* cycle3.ovw nnoe1.peaks 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. 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. 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. 11969 upper limits added, 214/564 at lower/upper bound, average 4.46 A. 6244 duplicate distance restraints deleted. 1441 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4284 upper limits, 6424 assignments. Distance bounds: All : 4284 100.0% Intraresidue, |i-j|=0 : 881 20.6% Sequential, |i-j|=1 : 1115 26.0% Short-range, |i-j|<=1 : 1996 46.6% Medium-range, 1<|i-j|<5: 1291 30.1% Long-range, |i-j|>=5 : 997 23.3% Limit -2.99 A : 93 2.2% Limit 3.00-3.99 A : 1079 25.2% Limit 4.00-4.99 A : 1514 35.3% Limit 5.00-5.99 A : 1046 24.4% Limit 6.00- A : 552 12.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle6.upl" read, 4284 upper limits, 6424 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. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 22 s, f = 4.31966. Structure annealed in 23 s, f = 142.256. Structure annealed in 23 s, f = 77.5216. Structure annealed in 22 s, f = 7.78336. Structure annealed in 22 s, f = 5.80500. Structure annealed in 22 s, f = 19.0434. Structure annealed in 22 s, f = 10.1207. Structure annealed in 22 s, f = 1.67742. Structure annealed in 22 s, f = 5.60485. Structure annealed in 22 s, f = 2.46820. Structure annealed in 22 s, f = 6.38016. Structure annealed in 22 s, f = 2.04246. Structure annealed in 22 s, f = 3.18970. Structure annealed in 22 s, f = 6.34966. Structure annealed in 22 s, f = 3.38475. Structure annealed in 22 s, f = 6.27294. Structure annealed in 22 s, f = 7.73933. Structure annealed in 22 s, f = 1.45736. Structure annealed in 22 s, f = 7.44563. Structure annealed in 22 s, f = 6.57677. Structure annealed in 22 s, f = 1.44317. Structure annealed in 22 s, f = 6.86025. Structure annealed in 22 s, f = 2.08884. Structure annealed in 22 s, f = 1.94309. Structure annealed in 22 s, f = 2.87545. Structure annealed in 22 s, f = 5.87587. Structure annealed in 22 s, f = 1.03184. Structure annealed in 22 s, f = 3.23005. Structure annealed in 22 s, f = 4.59960. Structure annealed in 22 s, f = 6.51662. Structure annealed in 22 s, f = 2.96035. Structure annealed in 22 s, f = 4.42342. Structure annealed in 23 s, f = 12.1542. Structure annealed in 22 s, f = 3.38640. Structure annealed in 22 s, f = 7.65536. Structure annealed in 22 s, f = 1.67157. Structure annealed in 22 s, f = 7.34775. Structure annealed in 22 s, f = 5.69828. Structure annealed in 22 s, f = 2.41120. Structure annealed in 22 s, f = 3.34586. Structure annealed in 22 s, f = 3.85507. Structure annealed in 22 s, f = 8.15665. Structure annealed in 23 s, f = 11.3278. Structure annealed in 22 s, f = 2.38159. Structure annealed in 22 s, f = 3.23801. Structure annealed in 22 s, f = 2.93186. Structure annealed in 22 s, f = 1.90558. Structure annealed in 22 s, f = 6.18032. Structure annealed in 22 s, f = 5.63801. Structure annealed in 23 s, f = 11.7434. Structure annealed in 23 s, f = 8.79369. Structure annealed in 22 s, f = 4.82785. Structure annealed in 22 s, f = 0.633403. Structure annealed in 22 s, f = 6.01403. Structure annealed in 22 s, f = 5.61386. Structure annealed in 22 s, f = 1.02623. Structure annealed in 22 s, f = 9.98919. Structure annealed in 22 s, f = 3.62057. Structure annealed in 22 s, f = 1.32055. Structure annealed in 22 s, f = 2.19738. Structure annealed in 22 s, f = 14.4532. Structure annealed in 22 s, f = 8.53579. Structure annealed in 22 s, f = 2.94661. Structure annealed in 23 s, f = 3.14452. Structure annealed in 22 s, f = 3.62561. Structure annealed in 22 s, f = 2.50958. Structure annealed in 22 s, f = 5.95037. Structure annealed in 22 s, f = 3.25443. Structure annealed in 23 s, f = 2.83648. Structure annealed in 23 s, f = 3.75688. Structure annealed in 22 s, f = 4.56722. Structure annealed in 22 s, f = 3.18661. Structure annealed in 22 s, f = 6.64114. Structure annealed in 22 s, f = 4.96609. Structure annealed in 22 s, f = 2.69849. Structure annealed in 22 s, f = 2.38280. Structure annealed in 22 s, f = 2.63522. Structure annealed in 22 s, f = 2.02510. Structure annealed in 22 s, f = 6.15261. Structure annealed in 22 s, f = 2.37749. Structure annealed in 22 s, f = 1.28576. Structure annealed in 22 s, f = 3.22301. Structure annealed in 22 s, f = 3.50241. Structure annealed in 22 s, f = 5.05092. Structure annealed in 22 s, f = 1.40608. Structure annealed in 22 s, f = 5.95479. Structure annealed in 22 s, f = 7.22830. Structure annealed in 22 s, f = 6.81865. Structure annealed in 22 s, f = 1.73289. Structure annealed in 22 s, f = 7.78069. Structure annealed in 22 s, f = 3.85975. Structure annealed in 22 s, f = 2.34193. Structure annealed in 22 s, f = 1.95502. Structure annealed in 22 s, f = 1.52052. Structure annealed in 22 s, f = 2.82594. Structure annealed in 22 s, f = 1.09859. Structure annealed in 22 s, f = 2.28444. Structure annealed in 22 s, f = 2.98360. Structure annealed in 23 s, f = 37.1482. Structure annealed in 22 s, f = 1.92178. 100 structures finished in 49 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.63 3 0.0028 0.20 2 2.6 0.30 0 0.2375 2.18 2 1.03 2 0.0055 0.58 2 3.2 0.30 0 0.2537 2.30 3 1.03 10 0.0053 0.37 2 3.9 0.31 0 0.2658 2.41 4 1.10 7 0.0051 0.22 2 4.6 0.31 0 0.4456 4.00 5 1.29 8 0.0071 0.45 2 3.6 0.27 0 0.2760 2.56 6 1.32 6 0.0068 0.55 2 3.2 0.28 1 0.7156 8.00 7 1.41 7 0.0076 0.45 2 3.5 0.28 0 0.2638 2.43 8 1.44 4 0.0071 0.61 2 4.0 0.30 0 0.2635 2.29 9 1.46 8 0.0080 0.59 2 3.8 0.27 0 0.3062 2.83 10 1.52 9 0.0069 0.43 2 4.9 0.27 0 0.3505 2.84 11 1.67 11 0.0077 0.50 2 4.9 0.27 0 0.3651 2.76 12 1.68 8 0.0083 0.63 3 4.0 0.31 0 0.2610 2.37 13 1.73 10 0.0082 0.64 3 4.3 0.31 0 0.2506 2.22 14 1.91 14 0.0082 0.50 2 5.8 0.30 0 0.2856 2.40 15 1.92 13 0.0094 0.61 2 4.2 0.31 0 0.3694 2.55 16 1.94 9 0.0094 0.69 2 4.8 0.31 0 0.2895 2.59 17 1.96 15 0.0080 0.50 3 5.8 0.30 0 0.3074 2.61 18 2.03 9 0.0086 0.53 4 5.3 0.28 0 0.3611 3.00 19 2.04 18 0.0090 0.51 3 5.4 0.31 0 0.2830 2.33 20 2.09 15 0.0102 0.60 2 4.2 0.31 0 0.4106 3.92 Ave 1.56 9 0.0075 0.51 2 4.3 0.29 0 0.3281 2.93 +/- 0.40 4 0.0017 0.13 1 0.9 0.01 0 0.1051 1.26 Min 0.63 2 0.0028 0.20 2 2.6 0.27 0 0.2375 2.18 Max 2.09 18 0.0102 0.69 4 5.8 0.31 1 0.7156 8.00 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 85 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. 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, 4284 upper limits, 6424 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 27031 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 3007 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12241 of 27031 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12090 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11736 of 27031 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11481 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11963 upper limits added, 214/563 at lower/upper bound, average 4.46 A. 6236 duplicate distance restraints deleted. 1980 ambiguous distance restraints replaced by 3055 unambiguous ones. 2767 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4035 upper limits, 4035 assignments. Distance bounds: All : 4035 100.0% Intraresidue, |i-j|=0 : 731 18.1% Sequential, |i-j|=1 : 1072 26.6% Short-range, |i-j|<=1 : 1803 44.7% Medium-range, 1<|i-j|<5: 1283 31.8% Long-range, |i-j|>=5 : 949 23.5% Limit -2.99 A : 76 1.9% Limit 3.00-3.99 A : 936 23.2% Limit 4.00-4.99 A : 1304 32.3% Limit 5.00-5.99 A : 1019 25.3% Limit 6.00- A : 700 17.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle7.upl" read, 4035 upper limits, 4035 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. 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 = 1.47358. Structure annealed in 19 s, f = 1.67314. Structure annealed in 20 s, f = 100.304. Structure annealed in 19 s, f = 5.22178. Structure annealed in 19 s, f = 3.88949. Structure annealed in 19 s, f = 9.97513. Structure annealed in 19 s, f = 150.776. Structure annealed in 20 s, f = 135.351. Structure annealed in 19 s, f = 4.72829. Structure annealed in 19 s, f = 7.67466. Structure annealed in 19 s, f = 4.17115. Structure annealed in 19 s, f = 2.35959. Structure annealed in 19 s, f = 3.48959. Structure annealed in 19 s, f = 4.95299. Structure annealed in 19 s, f = 10.7400. Structure annealed in 19 s, f = 2.57711. Structure annealed in 19 s, f = 11.6959. Structure annealed in 19 s, f = 4.90257. Structure annealed in 19 s, f = 5.17696. Structure annealed in 19 s, f = 5.17018. Structure annealed in 19 s, f = 6.49990. Structure annealed in 19 s, f = 2.93167. Structure annealed in 19 s, f = 4.40072. Structure annealed in 19 s, f = 5.29167. Structure annealed in 19 s, f = 0.904361. Structure annealed in 19 s, f = 8.48306. Structure annealed in 19 s, f = 11.1167. Structure annealed in 19 s, f = 5.41786. Structure annealed in 19 s, f = 6.58792. Structure annealed in 19 s, f = 6.54533. Structure annealed in 19 s, f = 7.74529. Structure annealed in 19 s, f = 5.76714. Structure annealed in 20 s, f = 348.250. Structure annealed in 20 s, f = 5.61430. Structure annealed in 19 s, f = 9.95750. Structure annealed in 19 s, f = 4.49430. Structure annealed in 19 s, f = 7.40060. Structure annealed in 19 s, f = 1.92856. Structure annealed in 19 s, f = 5.65238. Structure annealed in 19 s, f = 5.13872. Structure annealed in 19 s, f = 5.27473. Structure annealed in 19 s, f = 7.28165. Structure annealed in 19 s, f = 2.06615. Structure annealed in 19 s, f = 2.08618. Structure annealed in 19 s, f = 4.73464. Structure annealed in 19 s, f = 5.63924. Structure annealed in 19 s, f = 2.13942. Structure annealed in 19 s, f = 6.54706. Structure annealed in 19 s, f = 9.73897. Structure annealed in 19 s, f = 3.81149. Structure annealed in 19 s, f = 7.01416. Structure annealed in 19 s, f = 9.34794. Structure annealed in 19 s, f = 4.52014. Structure annealed in 19 s, f = 2.84780. Structure annealed in 19 s, f = 5.85898. Structure annealed in 19 s, f = 2.66204. Structure annealed in 20 s, f = 103.669. Structure annealed in 19 s, f = 4.49671. Structure annealed in 19 s, f = 4.97424. Structure annealed in 19 s, f = 9.19013. Structure annealed in 19 s, f = 10.3142. Structure annealed in 19 s, f = 9.51812. Structure annealed in 19 s, f = 2.29892. Structure annealed in 19 s, f = 10.7442. Structure annealed in 19 s, f = 6.63946. Structure annealed in 19 s, f = 6.78373. Structure annealed in 20 s, f = 13.1148. Structure annealed in 19 s, f = 6.45007. Structure annealed in 19 s, f = 3.59716. Structure annealed in 19 s, f = 1.76021. Structure annealed in 19 s, f = 3.48207. Structure annealed in 19 s, f = 9.11980. Structure annealed in 19 s, f = 4.96076. Structure annealed in 19 s, f = 5.33303. Structure annealed in 19 s, f = 1.52126. Structure annealed in 19 s, f = 1.23333. Structure annealed in 19 s, f = 3.60165. Structure annealed in 19 s, f = 11.5560. Structure annealed in 20 s, f = 104.103. Structure annealed in 19 s, f = 7.40427. Structure annealed in 19 s, f = 8.48772. Structure annealed in 20 s, f = 12.8722. Structure annealed in 19 s, f = 3.49017. Structure annealed in 19 s, f = 4.04673. Structure annealed in 19 s, f = 1.72136. Structure annealed in 19 s, f = 0.984932. Structure annealed in 19 s, f = 7.22624. Structure annealed in 19 s, f = 2.24006. Structure annealed in 19 s, f = 5.07700. Structure annealed in 19 s, f = 5.48924. Structure annealed in 19 s, f = 11.0841. Structure annealed in 19 s, f = 8.25510. Structure annealed in 19 s, f = 3.64539. Structure annealed in 19 s, f = 2.66318. Structure annealed in 19 s, f = 3.00502. Structure annealed in 20 s, f = 110.206. Structure annealed in 19 s, f = 5.26006. Structure annealed in 19 s, f = 7.60881. Structure annealed in 19 s, f = 4.58047. Structure annealed in 19 s, f = 5.10856. 100 structures finished in 46 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.90 2 0.0048 0.32 2 4.2 0.30 0 0.3208 2.04 2 0.98 6 0.0058 0.32 2 4.2 0.30 0 0.2689 1.93 3 1.23 9 0.0075 0.31 2 4.6 0.29 0 0.3760 3.04 4 1.47 12 0.0080 0.26 2 5.7 0.29 0 0.3880 2.91 5 1.52 9 0.0094 0.63 2 4.6 0.30 0 0.4393 3.47 6 1.67 13 0.0091 0.33 2 6.1 0.28 0 0.4363 2.89 7 1.72 12 0.0104 0.63 2 4.7 0.30 0 0.3532 2.54 8 1.76 9 0.0096 0.43 3 5.5 0.29 0 0.2921 2.04 9 1.93 14 0.0110 0.48 3 5.2 0.30 0 0.4359 3.12 10 2.07 14 0.0109 0.44 2 6.8 0.30 0 0.3610 2.15 11 2.09 21 0.0114 0.37 2 6.1 0.30 0 0.3901 2.96 12 2.14 19 0.0108 0.50 2 7.0 0.30 0 0.5836 4.43 13 2.24 16 0.0120 0.64 2 5.6 0.30 0 0.3590 2.93 14 2.30 15 0.0116 0.63 3 5.5 0.30 0 0.4449 4.20 15 2.36 16 0.0124 0.58 2 6.2 0.30 0 0.3859 2.76 16 2.58 19 0.0125 0.62 3 6.7 0.29 0 0.4084 2.74 17 2.66 19 0.0132 0.44 4 5.3 0.33 0 0.2350 1.76 18 2.66 22 0.0127 0.44 3 7.8 0.30 0 0.3922 2.60 19 2.85 21 0.0144 0.64 2 6.6 0.30 0 0.5027 4.23 20 2.93 23 0.0147 0.63 3 5.3 0.30 0 0.3272 3.11 Ave 2.00 15 0.0106 0.48 2 5.7 0.30 0 0.3850 2.89 +/- 0.58 6 0.0026 0.13 1 1.0 0.01 0 0.0775 0.73 Min 0.90 2 0.0048 0.26 2 4.2 0.28 0 0.2350 1.76 Max 2.93 23 0.0147 0.64 4 7.8 0.33 0 0.5836 4.43 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 82 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. 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, 4035 upper limits, 4035 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 2.3571 20 ******************** swapped 26 LYS HB2 HB3 0.5310 20 -------------------- as input 27 GLN HB2 HB3 0.5004 20 ******************** swapped 31 LYS HB2 HB3 0.2542 20 -------------------- as input 32 ILE HG12 HG13 5.0346 20 -------------------- as input 36 LYS HB2 HB3 0.7848 20 ******************** swapped 36 LYS HG2 HG3 0.4651 20 -------------------- as input 36 LYS HD2 HD3 1.4094 20 -------------------- as input 37 ILE HG12 HG13 0.7023 20 -------------------- as input 39 LYS HB2 HB3 0.3201 20 -------------------- as input 42 LEU HB2 HB3 2.4610 20 ******************** swapped 44 GLU HG2 HG3 0.5855 20 ******************** swapped 47 ASP HB2 HB3 0.8520 20 ******************** swapped 49 LEU HB2 HB3 0.6617 20 -------------------- as input 53 LEU HB2 HB3 0.2967 20 ******************** swapped 53 LEU QD1 QD2 18.2648 20 -------------------- as input 55 GLU HB2 HB3 1.5762 20 -------------------- as input 55 GLU HG2 HG3 0.6738 20 -------------------- as input 56 PRO HD2 HD3 2.9805 20 -------------------- as input 58 PRO HG2 HG3 0.6828 20 -------------------- as input 58 PRO HD2 HD3 4.1974 20 -------------------- as input 61 GLN HB2 HB3 0.7926 20 -------------------- as input 62 LEU HB2 HB3 1.1339 20 -------------------- as input 66 GLY HA2 HA3 3.5622 20 -------------------- as input 67 HIS HB2 HB3 0.2109 20 ******************** swapped 68 GLN HB2 HB3 1.4123 20 ******************** swapped 68 GLN HG2 HG3 0.9988 20 -------------------- as input 69 LEU HB2 HB3 3.9012 20 ******************** swapped 70 LEU HB2 HB3 6.2312 20 ******************** swapped 72 TYR HB2 HB3 0.3449 20 -------------------- as input 73 CYS HB2 HB3 0.2836 20 -------------------- as input 76 TYR HB2 HB3 0.8567 20 ******************** swapped 80 ILE HG12 HG13 2.9227 20 ******************** swapped 81 PRO HB2 HB3 0.9179 20 ******************** swapped 81 PRO HD2 HD3 0.2662 20 -------------------- as input 84 ARG HB2 HB3 1.4245 20 -------------------- as input 86 LYS HB2 HB3 2.2721 20 -------------------- as input 87 PHE HB2 HB3 4.0167 20 -------------------- as input 90 ARG HB2 HB3 0.2196 20 -------------------- as input 90 ARG HG2 HG3 0.5759 20 -------------------- as input 91 GLU HB2 HB3 1.4251 20 ******************** swapped 91 GLU HG2 HG3 0.6668 20 -------------------- as input 95 LYS HB2 HB3 4.5277 20 -------------------- as input 96 LEU HB2 HB3 2.0597 20 -------------------- as input 97 GLU HB2 HB3 1.6047 20 ******************** swapped 97 GLU HG2 HG3 1.1714 20 -------------------- as input 100 LEU HB2 HB3 3.1304 20 -------------------- as input 101 GLN HB2 HB3 0.5981 20 -------------------- as input 101 GLN HG2 HG3 0.9607 20 ******************** swapped 101 GLN HE21 HE22 0.5478 20 ******************** swapped 102 GLU HB2 HB3 0.5044 20 ******************** swapped 102 GLU HG2 HG3 0.4060 20 ******************** swapped 103 LEU HB2 HB3 4.0684 20 -------------------- as input 104 GLN HB2 HB3 4.4158 20 -------------------- as input 104 GLN HG2 HG3 1.0374 20 -------------------- as input 104 GLN HE21 HE22 0.3535 20 ******************** swapped 113 PRO HB2 HB3 0.3072 20 ******************** swapped 113 PRO HG2 HG3 1.6172 20 ******************** swapped 113 PRO HD2 HD3 1.6125 20 -------------------- as input 114 GLY HA2 HA3 0.6453 20 -------------------- as input 117 PRO HB2 HB3 1.3608 20 ******************** swapped 117 PRO HG2 HG3 0.3069 20 -------------------- as input 119 LEU HB2 HB3 1.6338 20 ******************** swapped 120 ASN HD21 HD22 0.9129 20 -------------------- as input 121 ASN HB2 HB3 0.7791 20 ******************** swapped 122 LEU HB2 HB3 2.6001 20 ******************** swapped 123 LEU HB2 HB3 1.1388 20 ******************** swapped 127 GLN HB2 HB3 1.9818 20 ******************** swapped 127 GLN HG2 HG3 0.7233 20 -------------------- as input 128 GLU HB2 HB3 3.8569 20 ******************** swapped 128 GLU HG2 HG3 1.9273 20 -------------------- as input 129 ILE HG12 HG13 0.6898 20 ******************** swapped 131 ASP HB2 HB3 0.9992 20 -------------------- as input 134 GLN HB2 HB3 1.0948 20 -------------------- as input 134 GLN HG2 HG3 5.0952 20 -------------------- as input 134 GLN HE21 HE22 1.7392 20 ******************** swapped 135 ARG HG2 HG3 0.3010 20 -------------------- as input 77 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, 101 stereospecific assignments. Number of modified restraints: 4014 Distance restraint file "final.upl" written, 4014 upper limits, 4014 assignments. Distance bounds: All : 4014 100.0% Intraresidue, |i-j|=0 : 742 18.5% Sequential, |i-j|=1 : 1064 26.5% Short-range, |i-j|<=1 : 1806 45.0% Medium-range, 1<|i-j|<5: 1263 31.5% Long-range, |i-j|>=5 : 945 23.5% Limit -2.99 A : 86 2.1% Limit 3.00-3.99 A : 983 24.5% Limit 4.00-4.99 A : 1358 33.8% Limit 5.00-5.99 A : 992 24.7% Limit 6.00- A : 595 14.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. 101 stereospecific assignments defined. Distance restraint file "final.upl" read, 4014 upper limits, 4014 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. Angle restraint file "final.aco" read, 1242 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 1.36480. Structure annealed in 19 s, f = 1.50536. Structure annealed in 20 s, f = 0.954437. Structure annealed in 20 s, f = 2.06350. Structure annealed in 20 s, f = 2.08520. Structure annealed in 20 s, f = 1.65250. Structure annealed in 20 s, f = 0.691879. Structure annealed in 20 s, f = 1.73381. Structure annealed in 20 s, f = 1.99283. Structure annealed in 20 s, f = 14.6821. Structure annealed in 20 s, f = 0.499192. Structure annealed in 20 s, f = 0.967919. Structure annealed in 20 s, f = 1.11210. Structure annealed in 20 s, f = 1.38297. Structure annealed in 20 s, f = 1.56476. Structure annealed in 20 s, f = 2.82433. Structure annealed in 20 s, f = 1.46256. Structure annealed in 20 s, f = 0.589534. Structure annealed in 19 s, f = 0.749927. Structure annealed in 20 s, f = 2.72731. Structure annealed in 20 s, f = 5.51700. Structure annealed in 20 s, f = 0.849672. Structure annealed in 20 s, f = 1.10027. Structure annealed in 20 s, f = 1.04474. Structure annealed in 20 s, f = 1.08806. Structure annealed in 20 s, f = 2.58500. Structure annealed in 20 s, f = 2.42564. Structure annealed in 20 s, f = 8.03308. Structure annealed in 20 s, f = 2.55587. Structure annealed in 20 s, f = 0.940326. Structure annealed in 20 s, f = 0.883115. Structure annealed in 20 s, f = 0.783162. Structure annealed in 20 s, f = 2.15136. Structure annealed in 20 s, f = 5.69778. Structure annealed in 20 s, f = 1.44742. Structure annealed in 20 s, f = 1.19805. Structure annealed in 20 s, f = 0.570121. Structure annealed in 20 s, f = 1.32183. Structure annealed in 20 s, f = 1.41334. Structure annealed in 20 s, f = 3.60009. Structure annealed in 20 s, f = 1.73779. Structure annealed in 20 s, f = 0.794177. Structure annealed in 20 s, f = 1.69571. Structure annealed in 20 s, f = 1.54346. Structure annealed in 20 s, f = 0.705981. Structure annealed in 20 s, f = 0.792904. Structure annealed in 19 s, f = 1.68418. Structure annealed in 20 s, f = 0.730358. Structure annealed in 20 s, f = 38.5467. Structure annealed in 20 s, f = 0.741111. Structure annealed in 20 s, f = 13.1203. Structure annealed in 20 s, f = 1.43467. Structure annealed in 20 s, f = 2.63500. Structure annealed in 19 s, f = 1.06275. Structure annealed in 20 s, f = 1.30824. Structure annealed in 20 s, f = 3.47726. Structure annealed in 20 s, f = 1.19807. Structure annealed in 20 s, f = 7.55718. Structure annealed in 20 s, f = 0.864003. Structure annealed in 19 s, f = 3.76162. Structure annealed in 20 s, f = 1.88380. Structure annealed in 20 s, f = 14.1506. Structure annealed in 20 s, f = 1.06230. Structure annealed in 20 s, f = 3.96016. Structure annealed in 19 s, f = 2.21858. Structure annealed in 20 s, f = 1.91368. Structure annealed in 20 s, f = 0.650122. Structure annealed in 20 s, f = 0.995123. Structure annealed in 20 s, f = 2.81724. Structure annealed in 20 s, f = 1.19261. Structure annealed in 20 s, f = 1.11462. Structure annealed in 20 s, f = 0.932252. Structure annealed in 19 s, f = 1.10651. Structure annealed in 19 s, f = 1.36377. Structure annealed in 19 s, f = 3.67264. Structure annealed in 20 s, f = 1.45635. Structure annealed in 20 s, f = 0.562150. Structure annealed in 20 s, f = 1.09062. Structure annealed in 20 s, f = 1.00487. Structure annealed in 20 s, f = 1.26463. Structure annealed in 20 s, f = 2.89772. Structure annealed in 20 s, f = 1.96550. Structure annealed in 20 s, f = 2.00828. Structure annealed in 20 s, f = 4.73877. Structure annealed in 19 s, f = 2.58821. Structure annealed in 20 s, f = 2.86345. Structure annealed in 20 s, f = 1.74467. Structure annealed in 20 s, f = 3.00361. Structure annealed in 20 s, f = 2.25132. Structure annealed in 19 s, f = 3.90004. Structure annealed in 19 s, f = 2.34593. Structure annealed in 20 s, f = 0.693432. Structure annealed in 20 s, f = 1.63902. Structure annealed in 20 s, f = 1.06476. Structure annealed in 20 s, f = 0.721711. Structure annealed in 19 s, f = 2.96011. Structure annealed in 19 s, f = 0.795494. Structure annealed in 20 s, f = 1.42292. Structure annealed in 20 s, f = 0.981835. Structure annealed in 20 s, f = 2.18068. 100 structures finished in 45 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.50 0 0.0014 0.09 2 2.4 0.30 0 0.2314 1.80 2 0.56 1 0.0022 0.11 2 2.7 0.31 0 0.2186 1.65 3 0.57 2 0.0028 0.12 2 2.7 0.31 0 0.2207 1.63 4 0.59 2 0.0027 0.17 2 2.9 0.29 0 0.2509 1.77 5 0.65 3 0.0035 0.18 2 3.3 0.29 0 0.2434 1.79 6 0.69 5 0.0038 0.21 2 3.0 0.31 0 0.2396 1.83 7 0.69 5 0.0041 0.25 2 3.1 0.30 0 0.2988 2.11 8 0.71 4 0.0038 0.21 2 3.3 0.29 0 0.2234 1.59 9 0.72 3 0.0042 0.23 2 3.5 0.30 0 0.2927 2.21 10 0.73 3 0.0035 0.16 2 3.5 0.31 0 0.2409 1.83 11 0.74 3 0.0032 0.21 2 3.4 0.31 0 0.2468 1.71 12 0.75 5 0.0041 0.17 2 3.5 0.29 0 0.2418 1.76 13 0.78 2 0.0033 0.18 3 3.5 0.31 0 0.2953 2.01 14 0.79 6 0.0038 0.17 2 3.4 0.31 0 0.2962 2.27 15 0.79 6 0.0048 0.22 2 3.5 0.29 0 0.2261 1.46 16 0.80 7 0.0044 0.21 2 3.6 0.31 0 0.2688 2.11 17 0.85 6 0.0050 0.23 2 3.6 0.29 0 0.2898 2.11 18 0.86 4 0.0046 0.31 2 3.7 0.29 0 0.2701 1.94 19 0.88 6 0.0051 0.24 2 3.7 0.30 0 0.2403 1.70 20 0.93 8 0.0057 0.27 2 4.0 0.29 0 0.2810 2.20 Ave 0.73 4 0.0038 0.20 2 3.3 0.30 0 0.2558 1.88 +/- 0.11 2 0.0010 0.05 0 0.4 0.01 0 0.0273 0.23 Min 0.50 0 0.0014 0.09 2 2.4 0.29 0 0.2186 1.46 Max 0.93 8 0.0057 0.31 3 4.0 0.31 0 0.2988 2.27 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 109 12 0 0 2 111 10 0 0 3 106 15 0 0 4 109 12 0 0 5 104 17 0 0 6 108 13 0 0 7 105 16 0 0 8 107 14 0 0 9 103 18 0 0 10 106 15 0 0 11 108 13 0 0 12 109 12 0 0 13 106 15 0 0 14 104 17 0 0 15 109 11 1 0 16 107 14 0 0 17 108 13 0 0 18 108 13 0 0 19 107 14 0 0 20 106 15 0 0 all 88.4% 11.5% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 56 s Total computation time: 224 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University