Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n015.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;n015.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR4527/cyana/calc12_modanoeabs.peaks hb.upl sim0824.prot aronoe-cycle7.peaks init.cya* sim0825.prot aronoe-cycle7-ref.peaks logfile.txt sim0826.peaks aronoe.peaks nnoeabs-cycle7.peaks sim0830.peaks atomsw.cya* nnoeabs-cycle7-ref.peaks sim0831.peaks autorun.cya* nnoeabs.peaks sim0831.prot cnoeabs-cycle7.peaks Nnoe.peaks sim0903.peaks cnoeabs-cycle7-ref.peaks noec-final.prot sim0903.prot cnoeabs.peaks noec.prot simnoeunfold.peaks Cnoe.peaks noec_sw-final.prot splitpeak* final.aco noec_sw.prot ssa.cya final.ovw proteino1.prot submit_cyana* final.pdb protein.prot talos.aco finalstereo.cya protein.seq talos.tab final.upl rama.ps test.bmrb getpeak sim0820.prot upl_c2d.cya* hb.cya sim0821.prot 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, 91 residues. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H QA HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 15 HE1 SER 41 H HA QB HIS 42 H HE1 ARG 45 H PHE 46 H 50 missing chemical shifts, completeness 90.4%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. Atom Shift Dev Mean +/- Minimum Maximum HE3 LYS 68 1.987 4.20 2.91 0.22 1.31 3.23 HA ALA 75 2.052 4.28 4.32 0.53 2.94 6.16 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1005 0.000 0.000 0.004 0.000 0 0.030 2 1366 0.000 0.000 0.000 0.000 0 0.030 3 1366 0.000 0.000 0.000 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 : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3015 0.000 0.000 0.011 0.000 0 0.030 2 4435 0.000 0.000 0.005 0.000 0 0.030 3 4435 0.000 0.002 0.221 0.020 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 : aronoe.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 62 0.000 -0.001 0.012 0.002 0 0.030 2 209 0.000 -0.001 0.004 0.002 0 0.030 3 209 0.000 0.000 0.005 0.001 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. CB CG CB-CG Ptrans Pcis Result PRO 19: 32.46 28.00 4.46 1.000 0.000 trans PRO 81: 31.47 27.14 4.33 1.000 0.000 trans PRO 84: 31.39 27.14 4.25 1.000 0.000 trans Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 1 s, f = 1.00549. Structure minimized in 1 s, f = 2.06225. Structure minimized in 1 s, f = 1.22075. Structure minimized in 1 s, f = 1.83805. Structure minimized in 1 s, f = 1.11716. Structure minimized in 1 s, f = 1.84846. Structure minimized in 1 s, f = 1.27705. Structure minimized in 1 s, f = 2.09070. Structure minimized in 1 s, f = 1.42695. Structure minimized in 1 s, f = 1.50150. Structure minimized in 1 s, f = 1.19558. Structure minimized in 1 s, f = 1.56318. Structure minimized in 1 s, f = 1.31084. Structure minimized in 1 s, f = 1.59039. Structure minimized in 1 s, f = 1.34551. Structure minimized in 1 s, f = 1.27651. Structure minimized in 1 s, f = 0.978676. Structure minimized in 1 s, f = 1.70764. Structure minimized in 1 s, f = 0.912689. Structure minimized in 1 s, f = 1.49123. Structure minimized in 1 s, f = 2.17393. Structure minimized in 1 s, f = 1.02991. Structure minimized in 1 s, f = 1.39117. Structure minimized in 1 s, f = 1.46508. Structure minimized in 1 s, f = 1.53223. Structure minimized in 1 s, f = 2.37863. Structure minimized in 1 s, f = 1.70869. Structure minimized in 1 s, f = 2.39937. Structure minimized in 0 s, f = 1.51761. Structure minimized in 1 s, f = 2.99589. Structure minimized in 1 s, f = 2.10056. Structure minimized in 1 s, f = 2.25155. Structure minimized in 1 s, f = 1.40609. Structure minimized in 1 s, f = 1.45641. Structure minimized in 1 s, f = 1.18898. Structure minimized in 1 s, f = 2.67704. Structure minimized in 1 s, f = 2.03838. Structure minimized in 1 s, f = 2.90438. Structure minimized in 1 s, f = 2.06068. Structure minimized in 1 s, f = 1.08843. Structure minimized in 1 s, f = 1.86955. Structure minimized in 1 s, f = 1.71922. Structure minimized in 1 s, f = 2.23536. Structure minimized in 1 s, f = 3.68509. Structure minimized in 1 s, f = 3.76118. Structure minimized in 1 s, f = 2.19596. Structure minimized in 1 s, f = 1.16627. Structure minimized in 1 s, f = 1.08920. Structure minimized in 1 s, f = 2.11936. Structure minimized in 1 s, f = 6.38989. Structure minimized in 1 s, f = 1.48298. Structure minimized in 1 s, f = 1.42975. Structure minimized in 1 s, f = 1.18375. Structure minimized in 1 s, f = 3.70062. Structure minimized in 1 s, f = 1.25036. Structure minimized in 1 s, f = 3.29596. Structure minimized in 1 s, f = 2.09450. Structure minimized in 1 s, f = 2.69823. Structure minimized in 1 s, f = 1.82212. Structure minimized in 1 s, f = 1.46613. Structure minimized in 1 s, f = 1.43971. Structure minimized in 1 s, f = 1.17812. Structure minimized in 1 s, f = 0.853672. Structure minimized in 1 s, f = 2.53518. Structure minimized in 1 s, f = 2.03734. Structure minimized in 1 s, f = 1.72706. Structure minimized in 1 s, f = 1.57286. Structure minimized in 1 s, f = 1.58203. Structure minimized in 1 s, f = 1.49075. Structure minimized in 1 s, f = 1.38926. Structure minimized in 1 s, f = 2.25252. Structure minimized in 1 s, f = 1.72042. Structure minimized in 1 s, f = 2.04946. Structure minimized in 1 s, f = 2.01572. Structure minimized in 1 s, f = 2.99063. Structure minimized in 1 s, f = 3.65867. Structure minimized in 1 s, f = 1.64055. Structure minimized in 1 s, f = 1.40123. Structure minimized in 1 s, f = 1.33677. Structure minimized in 1 s, f = 2.04973. Structure minimized in 1 s, f = 1.73342. Structure minimized in 1 s, f = 1.40391. Structure minimized in 1 s, f = 2.18107. Structure minimized in 1 s, f = 1.56533. Structure minimized in 1 s, f = 1.26505. Structure minimized in 1 s, f = 3.03702. Structure minimized in 1 s, f = 3.39102. Structure minimized in 1 s, f = 1.01217. Structure minimized in 1 s, f = 2.40593. Structure minimized in 1 s, f = 1.56483. Structure minimized in 1 s, f = 3.53761. Structure minimized in 1 s, f = 1.24906. Structure minimized in 1 s, f = 3.48891. Structure minimized in 1 s, f = 1.56125. Structure minimized in 1 s, f = 2.73227. Structure minimized in 1 s, f = 1.93203. Structure minimized in 1 s, f = 1.56644. Structure minimized in 1 s, f = 2.71163. Structure minimized in 1 s, f = 1.15141. Structure minimized in 1 s, f = 2.15209. 100 structures finished in 6 s (0 s/structure). 20 structures selected. 14112 distance restraints added. 4622 of 14112 distance restraints, 4622 of 14112 assignments selected. 5306 of 14112 distance restraints, 5306 of 14112 assignments selected. Distance restraint file "cycle0.upl" written, 5306 upper limits, 5306 assignments. =================== NOE assignment cycle 1 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. 1366 of 1366 peaks, 1366 of 1366 assignments selected. Volume of 1366 peaks set. Calibration constant for peak list 1: 1.51E+07 Upper limit set for 1366 peaks. Distance bounds: All : 1366 100.0% Intraresidue, |i-j|=0 : 476 34.8% Sequential, |i-j|=1 : 450 32.9% Short-range, |i-j|<=1 : 926 67.8% Medium-range, 1<|i-j|<5: 79 5.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 177 13.0% Limit 3.00-3.99 A : 547 40.0% Limit 4.00-4.99 A : 440 32.2% Limit 5.00-5.99 A : 168 12.3% Limit 6.00- A : 32 2.3% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. 4435 of 5801 peaks, 4435 of 5801 assignments selected. Volume of 4435 peaks set. Calibration constant for peak list 2: 1.99E+07 Upper limit set for 4435 peaks. Distance bounds: All : 4435 100.0% Intraresidue, |i-j|=0 : 2606 58.8% Sequential, |i-j|=1 : 309 7.0% Short-range, |i-j|<=1 : 2915 65.7% Medium-range, 1<|i-j|<5: 100 2.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 871 19.6% Limit 3.00-3.99 A : 1581 35.6% Limit 4.00-4.99 A : 1267 28.6% Limit 5.00-5.99 A : 571 12.9% Limit 6.00- A : 143 3.2% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. 209 of 6010 peaks, 209 of 6010 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 1.21E+07 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 62 29.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 62 29.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 30 14.4% Limit 3.00-3.99 A : 82 39.2% Limit 4.00-4.99 A : 89 42.6% Limit 5.00-5.99 A : 6 2.9% Limit 6.00- A : 0 0.0% 6010 of 6010 peaks, 6010 of 6010 assignments selected. 0 of 6010 peaks, 0 of 6010 assignments selected. Assignment of 6010 peaks deleted. 6010 of 6010 peaks, 6010 of 6010 assignments selected. Distance restraint file "cycle0.upl" read, 5306 upper limits, 5306 assignments. 5383 upper limits added, 74/110 at lower/upper bound, average 4.10 A. 964 duplicate distance restraints deleted. 1483 of 4419 distance restraints, 4709 of 12009 assignments selected. 1483 restraints: 3 unchanged, 1480 combined, 0 deleted. 4419 of 4419 distance restraints, 16698 of 16698 assignments selected. 1030 distance restraints deleted. Distance restraint file "cycle1.upl" written, 3389 upper limits, 14665 assignments. Distance bounds: All : 3389 100.0% Intraresidue, |i-j|=0 : 568 16.8% Sequential, |i-j|=1 : 553 16.3% Short-range, |i-j|<=1 : 1121 33.1% Medium-range, 1<|i-j|<5: 411 12.1% Long-range, |i-j|>=5 : 1857 54.8% Limit -2.99 A : 198 5.8% Limit 3.00-3.99 A : 1653 48.8% Limit 4.00-4.99 A : 1174 34.6% Limit 5.00-5.99 A : 292 8.6% Limit 6.00- A : 71 2.1% Ramachandran angle restraints for 77 residues added. Rotamer angle restraints for 133 residues added. Angle restraint file "cycle.aco" written, 1477 restraints for 287 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Distance restraint file "cycle1.upl" read, 3389 upper limits, 14665 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 2 stereospecific assignments added. 3 stereospecific assignments added. 7 stereospecific assignments added. 2 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1477 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 32 s, f = 34.9913. Structure annealed in 32 s, f = 36.2773. Structure annealed in 32 s, f = 115.695. Structure annealed in 31 s, f = 38.6983. Structure annealed in 32 s, f = 33.8545. Structure annealed in 32 s, f = 31.8478. Structure annealed in 32 s, f = 37.2167. Structure annealed in 32 s, f = 29.8010. Structure annealed in 32 s, f = 33.4616. Structure annealed in 32 s, f = 28.3020. Structure annealed in 32 s, f = 36.5291. Structure annealed in 32 s, f = 34.0649. Structure annealed in 32 s, f = 34.7094. Structure annealed in 32 s, f = 32.6767. Structure annealed in 32 s, f = 35.6374. Structure annealed in 32 s, f = 29.8278. Structure annealed in 32 s, f = 53.4911. Structure annealed in 32 s, f = 33.1004. Structure annealed in 32 s, f = 31.7725. Structure annealed in 32 s, f = 30.1706. Structure annealed in 32 s, f = 35.0147. Structure annealed in 32 s, f = 33.0627. Structure annealed in 32 s, f = 30.4955. Structure annealed in 32 s, f = 31.5413. Structure annealed in 32 s, f = 34.2209. Structure annealed in 32 s, f = 30.2069. Structure annealed in 33 s, f = 73.5349. Structure annealed in 32 s, f = 32.2464. Structure annealed in 32 s, f = 35.8697. Structure annealed in 32 s, f = 30.5838. Structure annealed in 32 s, f = 34.1437. Structure annealed in 32 s, f = 32.0028. Structure annealed in 32 s, f = 34.5826. Structure annealed in 32 s, f = 32.0972. Structure annealed in 32 s, f = 27.9808. Structure annealed in 32 s, f = 34.8447. Structure annealed in 32 s, f = 32.1465. Structure annealed in 32 s, f = 33.4726. Structure annealed in 32 s, f = 32.4772. Structure annealed in 32 s, f = 34.2418. Structure annealed in 32 s, f = 27.4840. Structure annealed in 32 s, f = 71.1280. Structure annealed in 32 s, f = 27.2730. Structure annealed in 32 s, f = 34.5317. Structure annealed in 32 s, f = 35.6633. Structure annealed in 32 s, f = 33.5321. Structure annealed in 32 s, f = 41.3947. Structure annealed in 32 s, f = 36.4300. Structure annealed in 32 s, f = 36.0302. Structure annealed in 32 s, f = 34.6920. Structure annealed in 31 s, f = 30.2310. Structure annealed in 32 s, f = 30.7533. Structure annealed in 32 s, f = 33.6968. Structure annealed in 32 s, f = 88.1676. Structure annealed in 32 s, f = 33.4176. Structure annealed in 31 s, f = 39.1159. Structure annealed in 32 s, f = 53.0438. Structure annealed in 32 s, f = 33.4084. Structure annealed in 31 s, f = 35.6605. Structure annealed in 32 s, f = 35.3579. Structure annealed in 32 s, f = 28.8274. Structure annealed in 31 s, f = 39.2224. Structure annealed in 32 s, f = 37.6576. Structure annealed in 32 s, f = 34.7575. Structure annealed in 32 s, f = 67.5540. Structure annealed in 32 s, f = 32.6992. Structure annealed in 32 s, f = 34.3009. Structure annealed in 32 s, f = 30.8329. Structure annealed in 32 s, f = 32.5009. Structure annealed in 32 s, f = 32.7787. Structure annealed in 32 s, f = 32.9153. Structure annealed in 32 s, f = 35.5938. Structure annealed in 32 s, f = 59.4967. Structure annealed in 32 s, f = 35.9109. Structure annealed in 31 s, f = 32.5473. Structure annealed in 32 s, f = 33.2403. Structure annealed in 32 s, f = 31.8487. Structure annealed in 32 s, f = 34.2395. Structure annealed in 32 s, f = 57.2613. Structure annealed in 32 s, f = 44.3132. Structure annealed in 32 s, f = 33.7007. Structure annealed in 32 s, f = 34.4002. Structure annealed in 31 s, f = 38.5716. Structure annealed in 31 s, f = 29.5377. Structure annealed in 32 s, f = 31.3474. Structure annealed in 31 s, f = 34.0319. Structure annealed in 32 s, f = 36.1687. Structure annealed in 32 s, f = 30.9062. Structure annealed in 32 s, f = 30.9254. Structure annealed in 32 s, f = 30.4335. Structure annealed in 32 s, f = 30.9879. Structure annealed in 32 s, f = 33.5007. Structure annealed in 31 s, f = 29.9810. Structure annealed in 32 s, f = 32.5588. Structure annealed in 31 s, f = 31.9294. Structure annealed in 31 s, f = 34.6453. Structure annealed in 31 s, f = 32.9269. Structure annealed in 32 s, f = 30.7386. Structure annealed in 32 s, f = 51.0487. Structure annealed in 32 s, f = 29.3360. 100 structures finished in 69 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 27.27 381 0.0289 1.05 10 13.7 0.34 3 1.5780 8.98 2 27.48 399 0.0285 1.01 11 15.0 0.38 3 1.8551 13.18 3 27.98 396 0.0292 0.99 8 15.8 0.32 3 1.4897 8.93 4 28.30 375 0.0296 0.80 10 14.4 0.29 1 1.1104 7.45 5 28.83 388 0.0296 1.00 8 14.6 0.36 3 1.5734 10.08 6 29.34 391 0.0298 0.98 10 16.3 0.35 3 1.5967 12.06 7 29.53 381 0.0297 1.00 9 16.4 0.40 3 1.7395 11.21 8 29.80 394 0.0302 0.99 9 14.6 0.30 3 1.7171 9.06 9 29.83 401 0.0295 0.98 15 18.9 0.40 3 1.6696 9.35 10 29.98 405 0.0297 1.00 10 17.0 0.47 2 1.2478 7.36 11 30.17 388 0.0305 0.98 7 14.3 0.34 3 1.7041 11.12 12 30.21 383 0.0305 0.99 10 14.3 0.29 3 1.7064 8.94 13 30.23 406 0.0300 0.98 14 16.0 0.37 3 1.6040 9.07 14 30.43 409 0.0304 0.99 11 16.1 0.32 1 1.2417 7.83 15 30.50 420 0.0306 1.00 9 15.6 0.25 2 1.4829 9.00 16 30.58 403 0.0301 1.04 13 16.9 0.40 3 1.6204 11.07 17 30.74 397 0.0299 1.01 12 17.7 0.41 2 1.8778 14.11 18 30.75 403 0.0303 1.00 10 17.0 0.33 3 1.5768 8.49 19 30.83 403 0.0301 1.00 14 17.1 0.33 3 1.8629 10.39 20 30.91 398 0.0300 1.01 12 18.3 0.42 4 1.6147 9.28 Ave 29.68 396 0.0299 0.99 11 16.0 0.35 3 1.5934 9.85 +/- 1.10 11 0.0005 0.05 2 1.4 0.05 1 0.1989 1.76 Min 27.27 375 0.0285 0.80 7 13.7 0.25 1 1.1104 7.36 Max 30.91 420 0.0306 1.05 15 18.9 0.47 4 1.8778 14.11 Cut 0.02 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 116 s =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. 1366 of 1366 peaks, 1366 of 1366 assignments selected. Volume of 1366 peaks set. Calibration constant for peak list 1: 1.51E+07 Upper limit set for 1366 peaks. Distance bounds: All : 1366 100.0% Intraresidue, |i-j|=0 : 476 34.8% Sequential, |i-j|=1 : 450 32.9% Short-range, |i-j|<=1 : 926 67.8% Medium-range, 1<|i-j|<5: 79 5.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 177 13.0% Limit 3.00-3.99 A : 547 40.0% Limit 4.00-4.99 A : 440 32.2% Limit 5.00-5.99 A : 168 12.3% Limit 6.00- A : 32 2.3% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. 4435 of 5801 peaks, 4435 of 5801 assignments selected. Volume of 4435 peaks set. Calibration constant for peak list 2: 1.99E+07 Upper limit set for 4435 peaks. Distance bounds: All : 4435 100.0% Intraresidue, |i-j|=0 : 2606 58.8% Sequential, |i-j|=1 : 309 7.0% Short-range, |i-j|<=1 : 2915 65.7% Medium-range, 1<|i-j|<5: 100 2.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 871 19.6% Limit 3.00-3.99 A : 1581 35.6% Limit 4.00-4.99 A : 1267 28.6% Limit 5.00-5.99 A : 571 12.9% Limit 6.00- A : 143 3.2% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. 209 of 6010 peaks, 209 of 6010 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 1.21E+07 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 62 29.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 62 29.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 30 14.4% Limit 3.00-3.99 A : 82 39.2% Limit 4.00-4.99 A : 89 42.6% Limit 5.00-5.99 A : 6 2.9% Limit 6.00- A : 0 0.0% 6010 of 6010 peaks, 6010 of 6010 assignments selected. 0 of 6010 peaks, 0 of 6010 assignments selected. Assignment of 6010 peaks deleted. 6010 of 6010 peaks, 6010 of 6010 assignments selected. Distance restraint file "cycle1.upl" read, 3389 upper limits, 14665 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5306 upper limits, 5306 assignments. 5385 upper limits added, 74/109 at lower/upper bound, average 4.09 A. 1734 duplicate distance restraints deleted. 1316 of 3651 distance restraints, 2050 of 5788 assignments selected. 1313 restraints: 1 unchanged, 1312 combined, 0 deleted. 3648 of 3648 distance restraints, 7826 of 7826 assignments selected. 842 distance restraints deleted. Distance restraint file "cycle2.upl" written, 2806 upper limits, 6585 assignments. Distance bounds: All : 2806 100.0% Intraresidue, |i-j|=0 : 602 21.5% Sequential, |i-j|=1 : 661 23.6% Short-range, |i-j|<=1 : 1263 45.0% Medium-range, 1<|i-j|<5: 562 20.0% Long-range, |i-j|>=5 : 981 35.0% Limit -2.99 A : 178 6.3% Limit 3.00-3.99 A : 1374 49.0% Limit 4.00-4.99 A : 953 34.0% Limit 5.00-5.99 A : 245 8.7% Limit 6.00- A : 55 2.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Distance restraint file "cycle2.upl" read, 2806 upper limits, 6585 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 2 stereospecific assignments added. 3 stereospecific assignments added. 7 stereospecific assignments added. 2 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1477 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 22 s, f = 27.6790. Structure annealed in 22 s, f = 36.8019. Structure annealed in 22 s, f = 27.9382. Structure annealed in 22 s, f = 32.8140. Structure annealed in 22 s, f = 29.9549. Structure annealed in 22 s, f = 36.1663. Structure annealed in 22 s, f = 32.8093. Structure annealed in 22 s, f = 30.0716. Structure annealed in 22 s, f = 24.7881. Structure annealed in 22 s, f = 30.6740. Structure annealed in 22 s, f = 27.7396. Structure annealed in 22 s, f = 28.4943. Structure annealed in 22 s, f = 25.7693. Structure annealed in 22 s, f = 36.0737. Structure annealed in 22 s, f = 32.0823. Structure annealed in 22 s, f = 26.7914. Structure annealed in 22 s, f = 25.6307. Structure annealed in 22 s, f = 29.2243. Structure annealed in 22 s, f = 32.2071. Structure annealed in 22 s, f = 28.5270. Structure annealed in 22 s, f = 31.4535. Structure annealed in 22 s, f = 33.8595. Structure annealed in 22 s, f = 27.5214. Structure annealed in 22 s, f = 32.9631. Structure annealed in 22 s, f = 31.9983. Structure annealed in 22 s, f = 31.2172. Structure annealed in 22 s, f = 24.8312. Structure annealed in 22 s, f = 25.4933. Structure annealed in 22 s, f = 28.0828. Structure annealed in 22 s, f = 23.8514. Structure annealed in 22 s, f = 28.5557. Structure annealed in 22 s, f = 29.0223. Structure annealed in 22 s, f = 26.3345. Structure annealed in 22 s, f = 29.3567. Structure annealed in 22 s, f = 34.1830. Structure annealed in 22 s, f = 26.4024. Structure annealed in 22 s, f = 25.4520. Structure annealed in 22 s, f = 28.8376. Structure annealed in 22 s, f = 29.2211. Structure annealed in 22 s, f = 32.3909. Structure annealed in 22 s, f = 28.2690. Structure annealed in 21 s, f = 22.4393. Structure annealed in 22 s, f = 26.7718. Structure annealed in 21 s, f = 27.9915. Structure annealed in 22 s, f = 32.9135. Structure annealed in 22 s, f = 26.2787. Structure annealed in 22 s, f = 24.8355. Structure annealed in 22 s, f = 29.3611. Structure annealed in 22 s, f = 29.2986. Structure annealed in 22 s, f = 27.7356. Structure annealed in 22 s, f = 30.1070. Structure annealed in 22 s, f = 29.5865. Structure annealed in 22 s, f = 30.9202. Structure annealed in 22 s, f = 28.9067. Structure annealed in 22 s, f = 28.9315. Structure annealed in 21 s, f = 24.9638. Structure annealed in 22 s, f = 26.8243. Structure annealed in 22 s, f = 24.9538. Structure annealed in 22 s, f = 25.3868. Structure annealed in 22 s, f = 25.2916. Structure annealed in 22 s, f = 26.9751. Structure annealed in 22 s, f = 30.7294. Structure annealed in 22 s, f = 22.6829. Structure annealed in 22 s, f = 30.1612. Structure annealed in 22 s, f = 29.7057. Structure annealed in 22 s, f = 38.8683. Structure annealed in 22 s, f = 33.6766. Structure annealed in 22 s, f = 30.0532. Structure annealed in 22 s, f = 30.3758. Structure annealed in 22 s, f = 37.6542. Structure annealed in 21 s, f = 29.4976. Structure annealed in 22 s, f = 31.9248. Structure annealed in 22 s, f = 35.4137. Structure annealed in 21 s, f = 24.4124. Structure annealed in 22 s, f = 27.6529. Structure annealed in 22 s, f = 30.8214. Structure annealed in 22 s, f = 27.3398. Structure annealed in 22 s, f = 33.0501. Structure annealed in 22 s, f = 28.2075. Structure annealed in 21 s, f = 30.5890. Structure annealed in 22 s, f = 27.2670. Structure annealed in 22 s, f = 31.6033. Structure annealed in 21 s, f = 26.4536. Structure annealed in 22 s, f = 29.2147. Structure annealed in 22 s, f = 22.3733. Structure annealed in 22 s, f = 32.5015. Structure annealed in 22 s, f = 25.6187. Structure annealed in 22 s, f = 30.6380. Structure annealed in 22 s, f = 29.9100. Structure annealed in 22 s, f = 27.7711. Structure annealed in 22 s, f = 30.3928. Structure annealed in 22 s, f = 27.4508. Structure annealed in 22 s, f = 29.0266. Structure annealed in 22 s, f = 32.7440. Structure annealed in 21 s, f = 26.4026. Structure annealed in 22 s, f = 30.3828. Structure annealed in 21 s, f = 25.2679. Structure annealed in 22 s, f = 43.6716. Structure annealed in 22 s, f = 29.7584. Structure annealed in 22 s, f = 26.6339. 100 structures finished in 48 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.37 329 0.0375 1.03 10 11.9 0.30 2 1.4099 10.61 2 22.44 340 0.0373 1.03 10 12.6 0.35 1 1.5011 12.29 3 22.68 338 0.0375 1.04 10 12.4 0.30 1 1.5896 11.91 4 23.85 330 0.0385 1.04 8 13.8 0.30 3 1.7223 12.64 5 24.41 330 0.0388 1.13 12 13.6 0.35 2 1.2281 8.01 6 24.79 339 0.0387 1.03 12 15.6 0.36 1 1.4945 11.57 7 24.83 360 0.0391 1.03 12 14.5 0.27 3 1.7068 11.51 8 24.84 348 0.0392 1.03 12 14.3 0.27 1 1.3323 10.22 9 24.95 334 0.0399 1.14 9 11.9 0.30 1 1.4915 11.84 10 24.96 336 0.0394 1.03 10 14.3 0.28 2 1.2408 7.93 11 25.27 348 0.0396 1.04 11 14.3 0.30 3 1.6756 12.40 12 25.29 331 0.0399 1.04 11 12.0 0.36 2 1.9419 15.65 13 25.39 348 0.0387 1.04 15 16.0 0.42 4 2.1392 12.06 14 25.45 337 0.0401 1.14 9 14.1 0.25 2 1.1784 7.48 15 25.49 358 0.0393 1.04 15 14.7 0.35 1 1.4607 11.27 16 25.62 327 0.0404 1.14 10 12.1 0.30 2 1.2550 7.95 17 25.63 348 0.0406 1.04 6 11.4 0.26 2 1.5761 11.95 18 25.77 352 0.0399 1.04 13 14.0 0.34 2 1.3848 8.29 19 26.28 352 0.0403 1.04 14 13.6 0.34 2 1.2318 6.43 20 26.33 348 0.0397 1.03 15 15.7 0.39 1 1.4827 11.52 Ave 24.83 342 0.0392 1.05 11 13.6 0.32 2 1.5022 10.68 +/- 1.13 10 0.0009 0.04 2 1.3 0.04 1 0.2417 2.23 Min 22.37 327 0.0373 1.03 6 11.4 0.25 1 1.1784 6.43 Max 26.33 360 0.0406 1.14 15 16.0 0.42 4 2.1392 15.65 Cut 0.02 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 61 s =================== NOE assignment cycle 3 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. 1366 of 1366 peaks, 1366 of 1366 assignments selected. Volume of 1366 peaks set. Calibration constant for peak list 1: 1.51E+07 Upper limit set for 1366 peaks. Distance bounds: All : 1366 100.0% Intraresidue, |i-j|=0 : 476 34.8% Sequential, |i-j|=1 : 450 32.9% Short-range, |i-j|<=1 : 926 67.8% Medium-range, 1<|i-j|<5: 79 5.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 177 13.0% Limit 3.00-3.99 A : 547 40.0% Limit 4.00-4.99 A : 440 32.2% Limit 5.00-5.99 A : 168 12.3% Limit 6.00- A : 32 2.3% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. 4435 of 5801 peaks, 4435 of 5801 assignments selected. Volume of 4435 peaks set. Calibration constant for peak list 2: 1.99E+07 Upper limit set for 4435 peaks. Distance bounds: All : 4435 100.0% Intraresidue, |i-j|=0 : 2606 58.8% Sequential, |i-j|=1 : 309 7.0% Short-range, |i-j|<=1 : 2915 65.7% Medium-range, 1<|i-j|<5: 100 2.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 871 19.6% Limit 3.00-3.99 A : 1581 35.6% Limit 4.00-4.99 A : 1267 28.6% Limit 5.00-5.99 A : 571 12.9% Limit 6.00- A : 143 3.2% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. 209 of 6010 peaks, 209 of 6010 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 1.21E+07 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 62 29.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 62 29.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 30 14.4% Limit 3.00-3.99 A : 82 39.2% Limit 4.00-4.99 A : 89 42.6% Limit 5.00-5.99 A : 6 2.9% Limit 6.00- A : 0 0.0% 6010 of 6010 peaks, 6010 of 6010 assignments selected. 0 of 6010 peaks, 0 of 6010 assignments selected. Assignment of 6010 peaks deleted. 6010 of 6010 peaks, 6010 of 6010 assignments selected. Distance restraint file "cycle2.upl" read, 2806 upper limits, 6585 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5306 upper limits, 5306 assignments. 5361 upper limits added, 74/108 at lower/upper bound, average 4.09 A. 1933 duplicate distance restraints deleted. 792 distance restraints deleted. Distance restraint file "cycle3.upl" written, 2636 upper limits, 3798 assignments. Distance bounds: All : 2636 100.0% Intraresidue, |i-j|=0 : 584 22.2% Sequential, |i-j|=1 : 631 23.9% Short-range, |i-j|<=1 : 1215 46.1% Medium-range, 1<|i-j|<5: 510 19.3% Long-range, |i-j|>=5 : 911 34.6% Limit -2.99 A : 148 5.6% Limit 3.00-3.99 A : 902 34.2% Limit 4.00-4.99 A : 991 37.6% Limit 5.00-5.99 A : 486 18.4% Limit 6.00- A : 106 4.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Distance restraint file "cycle3.upl" read, 2636 upper limits, 3798 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 2 stereospecific assignments added. 3 stereospecific assignments added. 7 stereospecific assignments added. 2 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1477 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 56.7715. Structure annealed in 17 s, f = 51.9437. Structure annealed in 17 s, f = 59.1377. Structure annealed in 17 s, f = 49.5617. Structure annealed in 17 s, f = 49.9901. Structure annealed in 17 s, f = 47.7070. Structure annealed in 17 s, f = 49.9409. Structure annealed in 17 s, f = 49.7464. Structure annealed in 17 s, f = 50.3464. Structure annealed in 17 s, f = 47.7045. Structure annealed in 17 s, f = 51.7014. Structure annealed in 17 s, f = 53.4600. Structure annealed in 17 s, f = 66.0671. Structure annealed in 17 s, f = 49.5617. Structure annealed in 17 s, f = 46.1475. Structure annealed in 17 s, f = 55.9555. Structure annealed in 17 s, f = 48.9838. Structure annealed in 17 s, f = 53.4774. Structure annealed in 17 s, f = 66.3103. Structure annealed in 17 s, f = 47.0379. Structure annealed in 17 s, f = 51.0670. Structure annealed in 17 s, f = 46.6049. Structure annealed in 17 s, f = 56.6433. Structure annealed in 17 s, f = 49.0807. Structure annealed in 17 s, f = 53.3202. Structure annealed in 17 s, f = 47.4083. Structure annealed in 17 s, f = 48.4281. Structure annealed in 17 s, f = 51.9321. Structure annealed in 17 s, f = 50.4991. Structure annealed in 17 s, f = 48.6704. Structure annealed in 17 s, f = 54.4361. Structure annealed in 17 s, f = 67.2323. Structure annealed in 17 s, f = 50.3234. Structure annealed in 17 s, f = 53.2840. Structure annealed in 17 s, f = 52.7908. Structure annealed in 17 s, f = 48.1664. Structure annealed in 17 s, f = 50.9110. Structure annealed in 17 s, f = 48.8237. Structure annealed in 17 s, f = 58.3232. Structure annealed in 17 s, f = 54.0085. Structure annealed in 17 s, f = 50.3707. Structure annealed in 17 s, f = 52.8329. Structure annealed in 17 s, f = 51.7359. Structure annealed in 17 s, f = 61.6514. Structure annealed in 17 s, f = 48.2272. Structure annealed in 17 s, f = 47.0884. Structure annealed in 17 s, f = 50.8650. Structure annealed in 17 s, f = 50.1530. Structure annealed in 17 s, f = 48.8170. Structure annealed in 17 s, f = 47.1818. Structure annealed in 17 s, f = 53.8479. Structure annealed in 17 s, f = 51.3550. Structure annealed in 17 s, f = 46.7583. Structure annealed in 17 s, f = 50.3344. Structure annealed in 17 s, f = 49.6365. Structure annealed in 17 s, f = 51.1400. Structure annealed in 17 s, f = 57.8228. Structure annealed in 17 s, f = 47.3434. Structure annealed in 17 s, f = 47.2760. Structure annealed in 17 s, f = 76.6638. Structure annealed in 17 s, f = 48.6421. Structure annealed in 17 s, f = 58.0772. Structure annealed in 17 s, f = 49.5398. Structure annealed in 17 s, f = 51.5824. Structure annealed in 17 s, f = 56.4981. Structure annealed in 17 s, f = 47.8392. Structure annealed in 17 s, f = 49.7914. Structure annealed in 17 s, f = 49.5152. Structure annealed in 17 s, f = 63.5899. Structure annealed in 17 s, f = 47.6458. Structure annealed in 17 s, f = 49.8923. Structure annealed in 17 s, f = 50.9432. Structure annealed in 17 s, f = 52.6190. Structure annealed in 17 s, f = 50.8867. Structure annealed in 17 s, f = 52.7957. Structure annealed in 17 s, f = 47.6584. Structure annealed in 17 s, f = 46.9677. Structure annealed in 17 s, f = 47.9443. Structure annealed in 17 s, f = 49.6402. Structure annealed in 18 s, f = 47.7543. Structure annealed in 17 s, f = 50.3099. Structure annealed in 17 s, f = 50.1645. Structure annealed in 17 s, f = 48.5446. Structure annealed in 17 s, f = 48.5608. Structure annealed in 17 s, f = 53.4632. Structure annealed in 17 s, f = 48.6548. Structure annealed in 17 s, f = 49.4364. Structure annealed in 17 s, f = 59.2487. Structure annealed in 17 s, f = 47.4695. Structure annealed in 17 s, f = 51.7164. Structure annealed in 17 s, f = 48.7930. Structure annealed in 17 s, f = 49.2280. Structure annealed in 17 s, f = 48.6957. Structure annealed in 17 s, f = 50.8222. Structure annealed in 18 s, f = 77.2890. Structure annealed in 17 s, f = 51.0500. Structure annealed in 17 s, f = 52.0342. Structure annealed in 17 s, f = 48.5355. Structure annealed in 17 s, f = 49.5324. Structure annealed in 17 s, f = 48.7421. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 46.15 399 0.0744 1.43 15 17.5 0.44 2 1.7801 13.07 2 46.60 409 0.0746 1.23 18 17.9 0.52 1 1.6396 12.50 3 46.76 405 0.0750 1.29 16 16.7 0.53 3 1.8635 13.40 4 46.97 407 0.0749 1.39 15 18.8 0.40 3 1.8812 12.98 5 47.04 418 0.0732 0.99 23 22.5 0.45 2 1.5173 9.31 6 47.09 402 0.0747 1.34 21 19.6 0.37 2 1.8577 13.73 7 47.18 411 0.0750 1.41 16 19.2 0.44 1 1.6791 12.66 8 47.28 415 0.0748 1.27 14 19.0 0.47 1 1.7061 13.59 9 47.34 390 0.0755 1.43 14 17.8 0.44 2 1.7076 12.06 10 47.41 421 0.0752 1.38 17 18.0 0.44 3 1.9365 13.89 11 47.47 412 0.0753 1.40 16 19.7 0.42 1 1.7039 12.38 12 47.65 411 0.0752 1.24 15 18.9 0.53 1 1.7149 13.27 13 47.66 405 0.0755 1.33 17 18.7 0.44 1 1.7517 13.04 14 47.70 423 0.0739 1.04 22 22.6 0.45 3 1.7131 9.47 15 47.71 428 0.0753 1.22 15 19.8 0.39 1 1.6749 13.51 16 47.75 402 0.0757 1.22 17 17.7 0.46 2 1.8010 14.07 17 47.84 397 0.0754 1.21 17 19.9 0.39 2 1.7145 12.88 18 47.94 403 0.0754 1.35 18 19.8 0.39 2 1.7438 13.02 19 48.17 412 0.0750 1.22 20 20.4 0.52 2 1.9640 14.09 20 48.23 395 0.0756 1.24 20 19.4 0.51 1 1.7388 12.72 Ave 47.40 408 0.0750 1.28 17 19.2 0.45 2 1.7545 12.78 +/- 0.51 9 0.0006 0.12 3 1.5 0.05 1 0.1030 1.25 Min 46.15 390 0.0732 0.99 14 16.7 0.37 1 1.5173 9.31 Max 48.23 428 0.0757 1.43 23 22.6 0.53 3 1.9640 14.09 Cut 0.02 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 51 s =================== NOE assignment cycle 4 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. 1366 of 1366 peaks, 1366 of 1366 assignments selected. Volume of 1366 peaks set. Calibration constant for peak list 1: 1.51E+07 Upper limit set for 1366 peaks. Distance bounds: All : 1366 100.0% Intraresidue, |i-j|=0 : 476 34.8% Sequential, |i-j|=1 : 450 32.9% Short-range, |i-j|<=1 : 926 67.8% Medium-range, 1<|i-j|<5: 79 5.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 177 13.0% Limit 3.00-3.99 A : 547 40.0% Limit 4.00-4.99 A : 440 32.2% Limit 5.00-5.99 A : 168 12.3% Limit 6.00- A : 32 2.3% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. 4435 of 5801 peaks, 4435 of 5801 assignments selected. Volume of 4435 peaks set. Calibration constant for peak list 2: 1.99E+07 Upper limit set for 4435 peaks. Distance bounds: All : 4435 100.0% Intraresidue, |i-j|=0 : 2606 58.8% Sequential, |i-j|=1 : 309 7.0% Short-range, |i-j|<=1 : 2915 65.7% Medium-range, 1<|i-j|<5: 100 2.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 871 19.6% Limit 3.00-3.99 A : 1581 35.6% Limit 4.00-4.99 A : 1267 28.6% Limit 5.00-5.99 A : 571 12.9% Limit 6.00- A : 143 3.2% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. 209 of 6010 peaks, 209 of 6010 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 1.21E+07 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 62 29.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 62 29.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 30 14.4% Limit 3.00-3.99 A : 82 39.2% Limit 4.00-4.99 A : 89 42.6% Limit 5.00-5.99 A : 6 2.9% Limit 6.00- A : 0 0.0% 6010 of 6010 peaks, 6010 of 6010 assignments selected. 0 of 6010 peaks, 0 of 6010 assignments selected. Assignment of 6010 peaks deleted. 6010 of 6010 peaks, 6010 of 6010 assignments selected. Distance restraint file "cycle3.upl" read, 2636 upper limits, 3798 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5306 upper limits, 5306 assignments. 5363 upper limits added, 72/129 at lower/upper bound, average 4.16 A. 2003 duplicate distance restraints deleted. 772 distance restraints deleted. Distance restraint file "cycle4.upl" written, 2588 upper limits, 3624 assignments. Distance bounds: All : 2588 100.0% Intraresidue, |i-j|=0 : 573 22.1% Sequential, |i-j|=1 : 625 24.1% Short-range, |i-j|<=1 : 1198 46.3% Medium-range, 1<|i-j|<5: 500 19.3% Long-range, |i-j|>=5 : 890 34.4% Limit -2.99 A : 124 4.8% Limit 3.00-3.99 A : 758 29.3% Limit 4.00-4.99 A : 1002 38.7% Limit 5.00-5.99 A : 566 21.9% Limit 6.00- A : 135 5.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Distance restraint file "cycle4.upl" read, 2588 upper limits, 3624 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 2 stereospecific assignments added. 3 stereospecific assignments added. 7 stereospecific assignments added. 2 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1477 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 1.24280. Structure annealed in 16 s, f = 2.06087. Structure annealed in 17 s, f = 116.876. Structure annealed in 16 s, f = 2.13659. Structure annealed in 16 s, f = 1.77424. Structure annealed in 17 s, f = 18.6027. Structure annealed in 16 s, f = 1.27876. Structure annealed in 16 s, f = 2.02072. Structure annealed in 16 s, f = 1.93556. Structure annealed in 17 s, f = 3.41683. Structure annealed in 16 s, f = 1.50995. Structure annealed in 16 s, f = 1.98233. Structure annealed in 16 s, f = 3.12461. Structure annealed in 16 s, f = 1.75250. Structure annealed in 16 s, f = 5.96311. Structure annealed in 16 s, f = 2.45263. Structure annealed in 16 s, f = 1.51421. Structure annealed in 16 s, f = 3.94626. Structure annealed in 16 s, f = 1.55664. Structure annealed in 16 s, f = 2.38352. Structure annealed in 17 s, f = 3.20355. Structure annealed in 16 s, f = 18.9590. Structure annealed in 17 s, f = 5.10853. Structure annealed in 16 s, f = 5.30382. Structure annealed in 16 s, f = 2.42435. Structure annealed in 16 s, f = 1.09540. Structure annealed in 16 s, f = 2.50779. Structure annealed in 16 s, f = 3.30734. Structure annealed in 16 s, f = 2.41948. Structure annealed in 16 s, f = 2.61186. Structure annealed in 17 s, f = 2.39793. Structure annealed in 17 s, f = 3.90692. Structure annealed in 16 s, f = 2.01225. Structure annealed in 16 s, f = 7.19621. Structure annealed in 16 s, f = 1.47844. Structure annealed in 16 s, f = 2.46287. Structure annealed in 16 s, f = 3.55806. Structure annealed in 16 s, f = 1.35030. Structure annealed in 17 s, f = 1.41355. Structure annealed in 16 s, f = 1.68823. Structure annealed in 16 s, f = 1.79988. Structure annealed in 16 s, f = 7.01637. Structure annealed in 16 s, f = 2.35239. Structure annealed in 16 s, f = 1.63596. Structure annealed in 16 s, f = 2.10791. Structure annealed in 16 s, f = 2.11862. Structure annealed in 16 s, f = 1.57541. Structure annealed in 16 s, f = 4.88767. Structure annealed in 16 s, f = 2.27229. Structure annealed in 17 s, f = 2.03975. Structure annealed in 16 s, f = 1.67421. Structure annealed in 16 s, f = 1.86927. Structure annealed in 16 s, f = 1.83461. Structure annealed in 16 s, f = 1.62076. Structure annealed in 16 s, f = 1.84408. Structure annealed in 17 s, f = 5.58757. Structure annealed in 16 s, f = 2.38326. Structure annealed in 16 s, f = 1.59230. Structure annealed in 16 s, f = 2.80927. Structure annealed in 16 s, f = 2.27260. Structure annealed in 16 s, f = 1.72842. Structure annealed in 17 s, f = 25.5110. Structure annealed in 16 s, f = 2.29160. Structure annealed in 16 s, f = 1.86738. Structure annealed in 16 s, f = 2.89742. Structure annealed in 16 s, f = 1.48370. Structure annealed in 16 s, f = 2.50856. Structure annealed in 16 s, f = 2.65249. Structure annealed in 16 s, f = 0.998779. Structure annealed in 16 s, f = 2.76453. Structure annealed in 16 s, f = 1.61296. Structure annealed in 16 s, f = 2.05722. Structure annealed in 16 s, f = 8.55384. Structure annealed in 16 s, f = 2.48161. Structure annealed in 17 s, f = 30.6497. Structure annealed in 16 s, f = 1.47617. Structure annealed in 16 s, f = 3.18366. Structure annealed in 16 s, f = 5.34425. Structure annealed in 17 s, f = 2.01581. Structure annealed in 16 s, f = 6.74382. Structure annealed in 16 s, f = 1.76516. Structure annealed in 16 s, f = 4.01961. Structure annealed in 16 s, f = 3.12972. Structure annealed in 16 s, f = 1.80947. Structure annealed in 16 s, f = 2.16016. Structure annealed in 16 s, f = 3.49732. Structure annealed in 16 s, f = 1.97238. Structure annealed in 16 s, f = 2.22105. Structure annealed in 16 s, f = 1.19816. Structure annealed in 16 s, f = 2.69414. Structure annealed in 16 s, f = 1.48914. Structure annealed in 16 s, f = 3.38492. Structure annealed in 16 s, f = 1.95007. Structure annealed in 16 s, f = 2.01833. Structure annealed in 16 s, f = 1.71685. Structure annealed in 16 s, f = 2.59814. Structure annealed in 16 s, f = 2.73861. Structure annealed in 16 s, f = 1.31266. Structure annealed in 17 s, f = 1.99867. Structure annealed in 16 s, f = 2.04483. 100 structures finished in 37 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.00 75 0.0075 0.31 1 3.5 0.30 0 0.3229 2.64 2 1.10 81 0.0078 0.32 1 4.2 0.28 0 0.2416 1.64 3 1.20 84 0.0085 0.29 1 4.7 0.21 0 0.2627 1.75 4 1.24 94 0.0081 0.32 2 4.8 0.26 0 0.3008 2.10 5 1.28 92 0.0090 0.31 1 4.5 0.30 0 0.2900 1.60 6 1.31 79 0.0073 0.34 3 4.7 0.30 0 0.2441 1.66 7 1.35 82 0.0088 0.31 1 4.9 0.31 0 0.3687 3.08 8 1.41 105 0.0093 0.32 2 5.0 0.28 0 0.2988 2.09 9 1.48 97 0.0101 0.30 2 4.9 0.29 0 0.4290 2.67 10 1.48 90 0.0099 0.35 2 5.0 0.29 0 0.2494 1.14 11 1.48 81 0.0092 0.41 2 5.1 0.26 0 0.2619 1.93 12 1.49 81 0.0091 0.32 2 4.6 0.28 0 0.3042 2.50 13 1.51 83 0.0090 0.32 2 5.0 0.28 0 0.2175 1.07 14 1.51 85 0.0094 0.30 3 4.9 0.27 0 0.3977 2.80 15 1.56 94 0.0099 0.31 2 5.4 0.25 0 0.3926 2.99 16 1.58 91 0.0093 0.31 3 5.3 0.28 0 0.2842 2.13 17 1.59 95 0.0097 0.32 1 5.5 0.27 0 0.1714 0.78 18 1.61 95 0.0090 0.30 2 5.7 0.23 0 0.3456 2.57 19 1.62 82 0.0113 0.64 1 4.7 0.30 0 0.2324 1.35 20 1.64 87 0.0082 0.26 2 5.9 0.29 0 0.2713 2.04 Ave 1.42 88 0.0090 0.33 2 4.9 0.28 0 0.2943 2.03 +/- 0.18 7 0.0009 0.08 1 0.5 0.02 0 0.0642 0.64 Min 1.00 75 0.0073 0.26 1 3.5 0.21 0 0.1714 0.78 Max 1.64 105 0.0113 0.64 3 5.9 0.31 0 0.4290 3.08 Cut 0.02 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 50 s =================== NOE assignment cycle 5 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. 1366 of 1366 peaks, 1366 of 1366 assignments selected. Volume of 1366 peaks set. Calibration constant for peak list 1: 1.51E+07 Upper limit set for 1366 peaks. Distance bounds: All : 1366 100.0% Intraresidue, |i-j|=0 : 476 34.8% Sequential, |i-j|=1 : 450 32.9% Short-range, |i-j|<=1 : 926 67.8% Medium-range, 1<|i-j|<5: 79 5.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 177 13.0% Limit 3.00-3.99 A : 547 40.0% Limit 4.00-4.99 A : 440 32.2% Limit 5.00-5.99 A : 168 12.3% Limit 6.00- A : 32 2.3% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. 4435 of 5801 peaks, 4435 of 5801 assignments selected. Volume of 4435 peaks set. Calibration constant for peak list 2: 1.99E+07 Upper limit set for 4435 peaks. Distance bounds: All : 4435 100.0% Intraresidue, |i-j|=0 : 2606 58.8% Sequential, |i-j|=1 : 309 7.0% Short-range, |i-j|<=1 : 2915 65.7% Medium-range, 1<|i-j|<5: 100 2.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 871 19.6% Limit 3.00-3.99 A : 1581 35.6% Limit 4.00-4.99 A : 1267 28.6% Limit 5.00-5.99 A : 571 12.9% Limit 6.00- A : 143 3.2% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. 209 of 6010 peaks, 209 of 6010 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 1.21E+07 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 62 29.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 62 29.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 30 14.4% Limit 3.00-3.99 A : 82 39.2% Limit 4.00-4.99 A : 89 42.6% Limit 5.00-5.99 A : 6 2.9% Limit 6.00- A : 0 0.0% 6010 of 6010 peaks, 6010 of 6010 assignments selected. 0 of 6010 peaks, 0 of 6010 assignments selected. Assignment of 6010 peaks deleted. 6010 of 6010 peaks, 6010 of 6010 assignments selected. Distance restraint file "cycle4.upl" read, 2588 upper limits, 3624 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5306 upper limits, 5306 assignments. 5348 upper limits added, 72/130 at lower/upper bound, average 4.17 A. 2070 duplicate distance restraints deleted. 751 distance restraints deleted. Distance restraint file "cycle5.upl" written, 2527 upper limits, 3315 assignments. Distance bounds: All : 2527 100.0% Intraresidue, |i-j|=0 : 571 22.6% Sequential, |i-j|=1 : 602 23.8% Short-range, |i-j|<=1 : 1173 46.4% Medium-range, 1<|i-j|<5: 496 19.6% Long-range, |i-j|>=5 : 858 34.0% Limit -2.99 A : 119 4.7% Limit 3.00-3.99 A : 732 29.0% Limit 4.00-4.99 A : 967 38.3% Limit 5.00-5.99 A : 567 22.4% Limit 6.00- A : 139 5.5% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Distance restraint file "cycle5.upl" read, 2527 upper limits, 3315 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 2 stereospecific assignments added. 3 stereospecific assignments added. 7 stereospecific assignments added. 2 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1477 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 0.431486. Structure annealed in 16 s, f = 2.91901. Structure annealed in 16 s, f = 1.24427. Structure annealed in 16 s, f = 0.849610. Structure annealed in 16 s, f = 0.903288. Structure annealed in 16 s, f = 1.30217. Structure annealed in 16 s, f = 0.727090. Structure annealed in 16 s, f = 1.47325. Structure annealed in 16 s, f = 0.333623. Structure annealed in 16 s, f = 6.10811. Structure annealed in 16 s, f = 0.400440. Structure annealed in 16 s, f = 0.735138. Structure annealed in 16 s, f = 0.498527. Structure annealed in 16 s, f = 0.327096. Structure annealed in 16 s, f = 8.00940. Structure annealed in 16 s, f = 2.83816. Structure annealed in 16 s, f = 0.546137. Structure annealed in 16 s, f = 0.593507. Structure annealed in 16 s, f = 0.588857. Structure annealed in 16 s, f = 2.56168. Structure annealed in 16 s, f = 4.34098. Structure annealed in 16 s, f = 1.08410. Structure annealed in 16 s, f = 0.564998. Structure annealed in 16 s, f = 0.417809. Structure annealed in 16 s, f = 0.203029. Structure annealed in 16 s, f = 0.724138. Structure annealed in 16 s, f = 1.73742. Structure annealed in 16 s, f = 0.416446. Structure annealed in 16 s, f = 0.431106. Structure annealed in 16 s, f = 0.292330. Structure annealed in 16 s, f = 2.04014. Structure annealed in 16 s, f = 1.41052. Structure annealed in 16 s, f = 15.8888. Structure annealed in 16 s, f = 0.417790. Structure annealed in 16 s, f = 0.744938. Structure annealed in 16 s, f = 0.940014. Structure annealed in 16 s, f = 0.927685. Structure annealed in 16 s, f = 1.84994. Structure annealed in 16 s, f = 0.301681. Structure annealed in 16 s, f = 0.630657. Structure annealed in 16 s, f = 1.51348. Structure annealed in 16 s, f = 2.30173. Structure annealed in 16 s, f = 13.7817. Structure annealed in 16 s, f = 1.25601. Structure annealed in 16 s, f = 1.04011. Structure annealed in 16 s, f = 0.483018. Structure annealed in 16 s, f = 0.732622. Structure annealed in 16 s, f = 10.0220. Structure annealed in 16 s, f = 0.377669. Structure annealed in 16 s, f = 0.993102. Structure annealed in 16 s, f = 0.692527. Structure annealed in 16 s, f = 1.12651. Structure annealed in 16 s, f = 0.904175. Structure annealed in 16 s, f = 1.94551. Structure annealed in 16 s, f = 0.525209. Structure annealed in 16 s, f = 0.305931. Structure annealed in 16 s, f = 0.906934. Structure annealed in 16 s, f = 1.81054. Structure annealed in 16 s, f = 0.570836. Structure annealed in 16 s, f = 22.3932. Structure annealed in 16 s, f = 0.913303. Structure annealed in 16 s, f = 5.45959. Structure annealed in 16 s, f = 0.526043. Structure annealed in 16 s, f = 1.09347. Structure annealed in 16 s, f = 0.598718. Structure annealed in 16 s, f = 0.614132. Structure annealed in 16 s, f = 1.98167. Structure annealed in 16 s, f = 0.784739. Structure annealed in 16 s, f = 0.908624. Structure annealed in 16 s, f = 0.951981. Structure annealed in 16 s, f = 0.440435. Structure annealed in 16 s, f = 0.645718. Structure annealed in 16 s, f = 0.563002. Structure annealed in 16 s, f = 0.824726. Structure annealed in 16 s, f = 0.554966. Structure annealed in 16 s, f = 0.915821. Structure annealed in 16 s, f = 2.03181. Structure annealed in 16 s, f = 1.09988. Structure annealed in 16 s, f = 0.653035. Structure annealed in 16 s, f = 2.37896. Structure annealed in 16 s, f = 0.434637. Structure annealed in 16 s, f = 1.32042. Structure annealed in 16 s, f = 4.73356. Structure annealed in 16 s, f = 0.264053. Structure annealed in 16 s, f = 1.21453. Structure annealed in 16 s, f = 1.86010. Structure annealed in 16 s, f = 2.48634. Structure annealed in 16 s, f = 3.72825. Structure annealed in 16 s, f = 0.866182. Structure annealed in 16 s, f = 1.99132. Structure annealed in 16 s, f = 0.841932. Structure annealed in 16 s, f = 1.40087. Structure annealed in 16 s, f = 0.681448. Structure annealed in 16 s, f = 0.318467. Structure annealed in 16 s, f = 1.74802. Structure annealed in 15 s, f = 0.343868. Structure annealed in 16 s, f = 5.89669. Structure annealed in 16 s, f = 2.22581. Structure annealed in 16 s, f = 1.63017. Structure annealed in 16 s, f = 0.565053. 100 structures finished in 35 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.20 11 0.0023 0.09 0 1.3 0.20 0 0.0972 0.88 2 0.26 14 0.0022 0.09 1 1.4 0.25 0 0.0982 0.85 3 0.29 13 0.0027 0.11 1 1.9 0.21 0 0.1059 0.85 4 0.30 10 0.0029 0.16 1 1.7 0.23 0 0.0651 0.55 5 0.31 14 0.0028 0.11 1 1.7 0.21 0 0.0953 0.76 6 0.32 18 0.0034 0.15 1 1.7 0.25 0 0.0892 0.79 7 0.33 16 0.0043 0.28 1 1.6 0.20 0 0.0598 0.52 8 0.33 16 0.0027 0.10 1 1.7 0.26 0 0.1323 1.17 9 0.34 21 0.0044 0.23 1 1.4 0.24 0 0.1001 0.68 10 0.38 23 0.0034 0.13 1 2.3 0.23 0 0.0885 0.70 11 0.40 31 0.0041 0.13 1 2.4 0.22 0 0.1234 0.67 12 0.42 24 0.0039 0.15 0 2.3 0.20 0 0.0403 0.36 13 0.42 21 0.0041 0.16 1 1.8 0.28 0 0.0882 0.74 14 0.42 12 0.0037 0.24 1 2.0 0.25 0 0.0692 0.52 15 0.43 19 0.0038 0.20 0 2.4 0.19 0 0.0639 0.58 16 0.43 19 0.0051 0.25 0 2.1 0.16 0 0.0808 0.70 17 0.43 37 0.0049 0.23 1 2.1 0.20 0 0.1059 0.87 18 0.44 24 0.0055 0.27 1 1.6 0.25 0 0.0715 0.61 19 0.48 16 0.0043 0.25 1 2.1 0.25 0 0.0734 0.41 20 0.50 12 0.0022 0.08 2 2.3 0.22 0 0.0756 0.57 Ave 0.37 19 0.0036 0.17 1 1.9 0.22 0 0.0862 0.69 +/- 7.55E-02 7 0.0010 0.07 0 0.3 0.03 0 0.0217 0.18 Min 0.20 10 0.0022 0.08 0 1.3 0.16 0 0.0403 0.36 Max 0.50 37 0.0055 0.28 2 2.4 0.28 0 0.1323 1.17 Cut 0.02 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 47 s =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. 1366 of 1366 peaks, 1366 of 1366 assignments selected. Volume of 1366 peaks set. Calibration constant for peak list 1: 1.51E+07 Upper limit set for 1366 peaks. Distance bounds: All : 1366 100.0% Intraresidue, |i-j|=0 : 476 34.8% Sequential, |i-j|=1 : 450 32.9% Short-range, |i-j|<=1 : 926 67.8% Medium-range, 1<|i-j|<5: 79 5.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 177 13.0% Limit 3.00-3.99 A : 547 40.0% Limit 4.00-4.99 A : 440 32.2% Limit 5.00-5.99 A : 168 12.3% Limit 6.00- A : 32 2.3% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. 4435 of 5801 peaks, 4435 of 5801 assignments selected. Volume of 4435 peaks set. Calibration constant for peak list 2: 1.99E+07 Upper limit set for 4435 peaks. Distance bounds: All : 4435 100.0% Intraresidue, |i-j|=0 : 2606 58.8% Sequential, |i-j|=1 : 309 7.0% Short-range, |i-j|<=1 : 2915 65.7% Medium-range, 1<|i-j|<5: 100 2.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 871 19.6% Limit 3.00-3.99 A : 1581 35.6% Limit 4.00-4.99 A : 1267 28.6% Limit 5.00-5.99 A : 571 12.9% Limit 6.00- A : 143 3.2% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. 209 of 6010 peaks, 209 of 6010 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 1.21E+07 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 62 29.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 62 29.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 30 14.4% Limit 3.00-3.99 A : 82 39.2% Limit 4.00-4.99 A : 89 42.6% Limit 5.00-5.99 A : 6 2.9% Limit 6.00- A : 0 0.0% 6010 of 6010 peaks, 6010 of 6010 assignments selected. 0 of 6010 peaks, 0 of 6010 assignments selected. Assignment of 6010 peaks deleted. 6010 of 6010 peaks, 6010 of 6010 assignments selected. Distance restraint file "cycle5.upl" read, 2527 upper limits, 3315 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5306 upper limits, 5306 assignments. 5341 upper limits added, 72/128 at lower/upper bound, average 4.17 A. 2134 duplicate distance restraints deleted. 731 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2476 upper limits, 3140 assignments. Distance bounds: All : 2476 100.0% Intraresidue, |i-j|=0 : 562 22.7% Sequential, |i-j|=1 : 593 23.9% Short-range, |i-j|<=1 : 1155 46.6% Medium-range, 1<|i-j|<5: 483 19.5% Long-range, |i-j|>=5 : 838 33.8% Limit -2.99 A : 120 4.8% Limit 3.00-3.99 A : 726 29.3% Limit 4.00-4.99 A : 927 37.4% Limit 5.00-5.99 A : 562 22.7% Limit 6.00- A : 138 5.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Distance restraint file "cycle6.upl" read, 2476 upper limits, 3140 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 2 stereospecific assignments added. 3 stereospecific assignments added. 7 stereospecific assignments added. 2 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1477 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 15 s, f = 1.92341. Structure annealed in 15 s, f = 0.485092. Structure annealed in 16 s, f = 0.735444. Structure annealed in 16 s, f = 12.5077. Structure annealed in 15 s, f = 0.440426. Structure annealed in 15 s, f = 1.94856. Structure annealed in 15 s, f = 4.70277. Structure annealed in 15 s, f = 1.08638. Structure annealed in 15 s, f = 0.934844. Structure annealed in 15 s, f = 0.188703. Structure annealed in 15 s, f = 0.922232. Structure annealed in 15 s, f = 1.89605. Structure annealed in 16 s, f = 0.510767. Structure annealed in 16 s, f = 2.26777. Structure annealed in 15 s, f = 0.918312. Structure annealed in 15 s, f = 0.805837. Structure annealed in 15 s, f = 0.730183. Structure annealed in 16 s, f = 1.03103. Structure annealed in 16 s, f = 0.338136. Structure annealed in 15 s, f = 0.486350. Structure annealed in 16 s, f = 0.490352. Structure annealed in 16 s, f = 1.15179. Structure annealed in 16 s, f = 2.69211. Structure annealed in 15 s, f = 0.165284. Structure annealed in 15 s, f = 0.807392. Structure annealed in 15 s, f = 0.650597. Structure annealed in 15 s, f = 1.09500. Structure annealed in 15 s, f = 0.448721. Structure annealed in 15 s, f = 2.03062. Structure annealed in 16 s, f = 5.30896. Structure annealed in 15 s, f = 0.461947. Structure annealed in 15 s, f = 0.291361. Structure annealed in 15 s, f = 1.03048. Structure annealed in 15 s, f = 0.952212. Structure annealed in 15 s, f = 1.09562. Structure annealed in 15 s, f = 2.35203. Structure annealed in 15 s, f = 1.86298. Structure annealed in 16 s, f = 1.76874. Structure annealed in 15 s, f = 0.908296. Structure annealed in 16 s, f = 0.857338. Structure annealed in 15 s, f = 1.28265. Structure annealed in 15 s, f = 0.625941. Structure annealed in 15 s, f = 2.74609. Structure annealed in 15 s, f = 1.35081. Structure annealed in 15 s, f = 1.21482. Structure annealed in 16 s, f = 0.304629. Structure annealed in 15 s, f = 0.387785. Structure annealed in 15 s, f = 1.92759. Structure annealed in 15 s, f = 1.28793. Structure annealed in 15 s, f = 1.06692. Structure annealed in 15 s, f = 0.631928. Structure annealed in 15 s, f = 2.23872. Structure annealed in 15 s, f = 1.69544. Structure annealed in 16 s, f = 1.35929. Structure annealed in 16 s, f = 3.18577. Structure annealed in 16 s, f = 3.88533. Structure annealed in 15 s, f = 2.04726. Structure annealed in 15 s, f = 1.34189. Structure annealed in 15 s, f = 0.518155. Structure annealed in 15 s, f = 0.256369. Structure annealed in 15 s, f = 0.658341. Structure annealed in 16 s, f = 5.04421. Structure annealed in 16 s, f = 6.85431. Structure annealed in 15 s, f = 1.40737. Structure annealed in 15 s, f = 0.239675. Structure annealed in 15 s, f = 3.11884. Structure annealed in 15 s, f = 1.07000. Structure annealed in 15 s, f = 0.746673. Structure annealed in 15 s, f = 1.21800. Structure annealed in 15 s, f = 0.260161. Structure annealed in 15 s, f = 0.745787. Structure annealed in 15 s, f = 0.323177. Structure annealed in 15 s, f = 0.893884. Structure annealed in 15 s, f = 4.66522. Structure annealed in 15 s, f = 0.193692. Structure annealed in 15 s, f = 5.14964. Structure annealed in 15 s, f = 0.597494. Structure annealed in 15 s, f = 0.627288. Structure annealed in 15 s, f = 2.86684. Structure annealed in 16 s, f = 0.201860. Structure annealed in 15 s, f = 0.466629. Structure annealed in 15 s, f = 0.385742. Structure annealed in 16 s, f = 2.53855. Structure annealed in 15 s, f = 1.27032. Structure annealed in 15 s, f = 0.884493. Structure annealed in 15 s, f = 0.739187. Structure annealed in 15 s, f = 2.12437. Structure annealed in 15 s, f = 0.755478. Structure annealed in 16 s, f = 1.53598. Structure annealed in 15 s, f = 0.744480. Structure annealed in 15 s, f = 0.394891. Structure annealed in 15 s, f = 4.17758. Structure annealed in 16 s, f = 0.260065. Structure annealed in 15 s, f = 1.44069. Structure annealed in 15 s, f = 0.781276. Structure annealed in 15 s, f = 1.61231. Structure annealed in 15 s, f = 7.89454. Structure annealed in 16 s, f = 1.35915. Structure annealed in 15 s, f = 0.465082. Structure annealed in 15 s, f = 1.06717. 100 structures finished in 35 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.17 5 0.0017 0.08 1 1.1 0.22 0 0.0546 0.42 2 0.19 17 0.0029 0.13 0 1.5 0.14 0 0.0518 0.34 3 0.19 16 0.0041 0.18 0 1.2 0.11 0 0.0597 0.40 4 0.20 18 0.0048 0.18 0 0.9 0.09 0 0.0691 0.47 5 0.24 6 0.0028 0.19 1 1.1 0.25 0 0.0417 0.34 6 0.26 11 0.0035 0.20 1 1.0 0.25 0 0.0412 0.31 7 0.26 15 0.0049 0.28 0 1.1 0.16 0 0.0629 0.44 8 0.26 10 0.0021 0.08 1 1.5 0.25 0 0.0626 0.41 9 0.29 9 0.0048 0.30 1 1.1 0.21 0 0.0539 0.34 10 0.30 18 0.0039 0.17 1 1.5 0.23 0 0.0501 0.42 11 0.32 11 0.0047 0.28 1 0.9 0.25 0 0.3780 3.44 12 0.34 13 0.0066 0.40 0 0.8 0.13 0 0.0481 0.39 13 0.39 6 0.0032 0.20 1 1.7 0.25 0 0.0523 0.47 14 0.39 21 0.0056 0.21 0 1.5 0.16 0 0.0522 0.38 15 0.39 17 0.0056 0.29 1 1.5 0.23 0 0.3681 3.34 16 0.44 4 0.0015 0.07 2 1.8 0.23 0 0.0516 0.43 17 0.45 15 0.0056 0.28 0 1.6 0.18 0 0.0394 0.31 18 0.46 9 0.0042 0.28 2 1.8 0.22 0 0.0553 0.41 19 0.47 16 0.0031 0.10 2 2.1 0.22 0 0.0740 0.51 20 0.47 15 0.0065 0.32 1 1.3 0.25 0 0.0531 0.30 Ave 0.32 13 0.0041 0.21 1 1.4 0.20 0 0.0860 0.69 +/- 9.95E-02 5 0.0014 0.09 1 0.3 0.05 0 0.0961 0.90 Min 0.17 4 0.0015 0.07 0 0.8 0.09 0 0.0394 0.30 Max 0.47 21 0.0066 0.40 2 2.1 0.25 0 0.3780 3.44 Cut 0.02 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 48 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, 91 residues. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. 1366 of 1366 peaks, 1366 of 1366 assignments selected. Volume of 1366 peaks set. Calibration constant for peak list 1: 1.51E+07 Upper limit set for 1366 peaks. Distance bounds: All : 1366 100.0% Intraresidue, |i-j|=0 : 476 34.8% Sequential, |i-j|=1 : 450 32.9% Short-range, |i-j|<=1 : 926 67.8% Medium-range, 1<|i-j|<5: 79 5.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 177 13.0% Limit 3.00-3.99 A : 547 40.0% Limit 4.00-4.99 A : 440 32.2% Limit 5.00-5.99 A : 168 12.3% Limit 6.00- A : 32 2.3% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2026. *** WARNING: Inconsistent heavy atom assignment for peak 2027. *** WARNING: Inconsistent heavy atom assignment for peak 2028. *** WARNING: Inconsistent heavy atom assignment for peak 2029. *** WARNING: Inconsistent heavy atom assignment for peak 2030. *** WARNING: Inconsistent heavy atom assignment for peak 2031. *** WARNING: Inconsistent heavy atom assignment for peak 2032. *** WARNING: Inconsistent heavy atom assignment for peak 2034. *** WARNING: Inconsistent heavy atom assignment for peak 2035. *** WARNING: Inconsistent heavy atom assignment for peak 2036. *** WARNING: Inconsistent heavy atom assignment for peak 2037. *** WARNING: Inconsistent heavy atom assignment for peak 2382. *** WARNING: Inconsistent heavy atom assignment for peak 2383. *** WARNING: Inconsistent heavy atom assignment for peak 2384. *** WARNING: Inconsistent heavy atom assignment for peak 2385. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2388. *** WARNING: Inconsistent heavy atom assignment for peak 2718. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Inconsistent heavy atom assignment for peak 2721. *** WARNING: Inconsistent heavy atom assignment for peak 2722. *** WARNING: Inconsistent heavy atom assignment for peak 2723. *** WARNING: Inconsistent heavy atom assignment for peak 2724. *** WARNING: Inconsistent heavy atom assignment for peak 2725. *** WARNING: Inconsistent heavy atom assignment for peak 2726. *** WARNING: Inconsistent heavy atom assignment for peak 2727. *** WARNING: Inconsistent heavy atom assignment for peak 2728. *** WARNING: Inconsistent heavy atom assignment for peak 3137. *** WARNING: Inconsistent heavy atom assignment for peak 3138. *** WARNING: Inconsistent heavy atom assignment for peak 3139. *** WARNING: Inconsistent heavy atom assignment for peak 3140. *** WARNING: Inconsistent heavy atom assignment for peak 3141. *** WARNING: Inconsistent heavy atom assignment for peak 3142. *** WARNING: Inconsistent heavy atom assignment for peak 3143. *** WARNING: Inconsistent heavy atom assignment for peak 3144. *** WARNING: Inconsistent heavy atom assignment for peak 3145. *** WARNING: Inconsistent heavy atom assignment for peak 3146. *** WARNING: Inconsistent heavy atom assignment for peak 3147. *** WARNING: Inconsistent heavy atom assignment for peak 3148. *** WARNING: Inconsistent heavy atom assignment for peak 3438. *** WARNING: Inconsistent heavy atom assignment for peak 3439. *** WARNING: Inconsistent heavy atom assignment for peak 3440. *** WARNING: Inconsistent heavy atom assignment for peak 3441. *** WARNING: Inconsistent heavy atom assignment for peak 3442. *** WARNING: Inconsistent heavy atom assignment for peak 3444. *** WARNING: Inconsistent heavy atom assignment for peak 3445. *** WARNING: Inconsistent heavy atom assignment for peak 3446. *** WARNING: Inconsistent heavy atom assignment for peak 3447. *** WARNING: Inconsistent heavy atom assignment for peak 3448. *** WARNING: Inconsistent heavy atom assignment for peak 4621. *** WARNING: Inconsistent heavy atom assignment for peak 4622. *** WARNING: Inconsistent heavy atom assignment for peak 4623. *** WARNING: Inconsistent heavy atom assignment for peak 4624. *** WARNING: Inconsistent heavy atom assignment for peak 4625. *** WARNING: Inconsistent heavy atom assignment for peak 4626. *** WARNING: Inconsistent heavy atom assignment for peak 4627. *** WARNING: Inconsistent heavy atom assignment for peak 4628. *** WARNING: Inconsistent heavy atom assignment for peak 4629. *** WARNING: Inconsistent heavy atom assignment for peak 4630. *** WARNING: Inconsistent heavy atom assignment for peak 4631. *** WARNING: Inconsistent heavy atom assignment for peak 4636. *** WARNING: Inconsistent heavy atom assignment for peak 4637. *** WARNING: Inconsistent heavy atom assignment for peak 4638. *** WARNING: Inconsistent heavy atom assignment for peak 4805. *** WARNING: Inconsistent heavy atom assignment for peak 4809. *** WARNING: Inconsistent heavy atom assignment for peak 4810. *** WARNING: Inconsistent heavy atom assignment for peak 4811. *** WARNING: Inconsistent heavy atom assignment for peak 5259. *** WARNING: Inconsistent heavy atom assignment for peak 5260. *** WARNING: Inconsistent heavy atom assignment for peak 5261. *** WARNING: Inconsistent heavy atom assignment for peak 5262. *** WARNING: Inconsistent heavy atom assignment for peak 5609. *** WARNING: Inconsistent heavy atom assignment for peak 5610. *** WARNING: Inconsistent heavy atom assignment for peak 5611. *** WARNING: Inconsistent heavy atom assignment for peak 5612. *** WARNING: Inconsistent heavy atom assignment for peak 5613. *** WARNING: Inconsistent heavy atom assignment for peak 5614. *** WARNING: Inconsistent heavy atom assignment for peak 5615. *** WARNING: Inconsistent heavy atom assignment for peak 5616. *** WARNING: Inconsistent heavy atom assignment for peak 5617. *** WARNING: Inconsistent heavy atom assignment for peak 5618. *** WARNING: Inconsistent heavy atom assignment for peak 5619. *** WARNING: Inconsistent heavy atom assignment for peak 5620. *** WARNING: Inconsistent heavy atom assignment for peak 5893. *** WARNING: Inconsistent heavy atom assignment for peak 5894. *** WARNING: Inconsistent heavy atom assignment for peak 5895. *** WARNING: Inconsistent heavy atom assignment for peak 5896. *** WARNING: Inconsistent heavy atom assignment for peak 5897. *** WARNING: Inconsistent heavy atom assignment for peak 5898. *** WARNING: Inconsistent heavy atom assignment for peak 5899. *** WARNING: Inconsistent heavy atom assignment for peak 5901. *** WARNING: Inconsistent heavy atom assignment for peak 5902. *** WARNING: Inconsistent heavy atom assignment for peak 5903. *** WARNING: Inconsistent heavy atom assignment for peak 5966. *** WARNING: Inconsistent heavy atom assignment for peak 5968. *** WARNING: Inconsistent heavy atom assignment for peak 5983. *** WARNING: Inconsistent heavy atom assignment for peak 5984. *** WARNING: Inconsistent heavy atom assignment for peak 5985. *** WARNING: Inconsistent heavy atom assignment for peak 5986. *** WARNING: Inconsistent heavy atom assignment for peak 5987. *** WARNING: Inconsistent heavy atom assignment for peak 5988. *** WARNING: Inconsistent heavy atom assignment for peak 5989. *** WARNING: Inconsistent heavy atom assignment for peak 5990. *** WARNING: Inconsistent heavy atom assignment for peak 5991. *** WARNING: Inconsistent heavy atom assignment for peak 5992. *** WARNING: Inconsistent heavy atom assignment for peak 5993. *** WARNING: Inconsistent heavy atom assignment for peak 6050. Peak list "cnoeabs.peaks" read, 4435 peaks, 3015 assignments. 4435 of 5801 peaks, 4435 of 5801 assignments selected. Volume of 4435 peaks set. Calibration constant for peak list 2: 1.99E+07 Upper limit set for 4435 peaks. Distance bounds: All : 4435 100.0% Intraresidue, |i-j|=0 : 2606 58.8% Sequential, |i-j|=1 : 309 7.0% Short-range, |i-j|<=1 : 2915 65.7% Medium-range, 1<|i-j|<5: 100 2.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 871 19.6% Limit 3.00-3.99 A : 1581 35.6% Limit 4.00-4.99 A : 1267 28.6% Limit 5.00-5.99 A : 571 12.9% Limit 6.00- A : 143 3.2% Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 62 assignments. 209 of 6010 peaks, 209 of 6010 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 1.21E+07 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 62 29.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 62 29.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 30 14.4% Limit 3.00-3.99 A : 82 39.2% Limit 4.00-4.99 A : 89 42.6% Limit 5.00-5.99 A : 6 2.9% Limit 6.00- A : 0 0.0% 6010 of 6010 peaks, 6010 of 6010 assignments selected. 0 of 6010 peaks, 0 of 6010 assignments selected. Assignment of 6010 peaks deleted. 6010 of 6010 peaks, 6010 of 6010 assignments selected. Distance restraint file "cycle6.upl" read, 2476 upper limits, 3140 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5306 upper limits, 5306 assignments. 1366 of 6010 peaks, 1544 of 7960 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1366 peaks, 1524 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1366 peaks, 1005 assignments. 4435 of 6010 peaks, 6163 of 7960 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 4435 peaks, 6099 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 4435 peaks, 3015 assignments. 209 of 6010 peaks, 253 of 7960 assignments selected. Peak list "aronoe-cycle7.peaks" written, 209 peaks, 246 assignments. Peak list "aronoe-cycle7-ref.peaks" written, 209 peaks, 62 assignments. 5335 upper limits added, 71/129 at lower/upper bound, average 4.17 A. 2140 duplicate distance restraints deleted. 683 ambiguous distance restraints replaced by 1169 unambiguous ones. 1204 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2477 upper limits, 2477 assignments. Distance bounds: All : 2477 100.0% Intraresidue, |i-j|=0 : 568 22.9% Sequential, |i-j|=1 : 599 24.2% Short-range, |i-j|<=1 : 1167 47.1% Medium-range, 1<|i-j|<5: 474 19.1% Long-range, |i-j|>=5 : 836 33.8% Limit -2.99 A : 100 4.0% Limit 3.00-3.99 A : 666 26.9% Limit 4.00-4.99 A : 859 34.7% Limit 5.00-5.99 A : 608 24.5% Limit 6.00- A : 242 9.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. Distance restraint file "cycle7.upl" read, 2477 upper limits, 2477 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 2 stereospecific assignments added. 3 stereospecific assignments added. 7 stereospecific assignments added. 2 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1477 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 14 s, f = 1.15730. Structure annealed in 14 s, f = 0.404998. Structure annealed in 14 s, f = 1.47633. Structure annealed in 14 s, f = 1.50202. Structure annealed in 14 s, f = 2.18995. Structure annealed in 14 s, f = 1.16224. Structure annealed in 14 s, f = 1.18617. Structure annealed in 14 s, f = 1.50695. Structure annealed in 14 s, f = 2.00586. Structure annealed in 14 s, f = 1.50801. Structure annealed in 14 s, f = 1.57685. Structure annealed in 14 s, f = 2.52040. Structure annealed in 14 s, f = 1.08375. Structure annealed in 14 s, f = 1.53813. Structure annealed in 14 s, f = 1.53792. Structure annealed in 14 s, f = 2.51061. Structure annealed in 14 s, f = 3.49581. Structure annealed in 14 s, f = 0.340898. Structure annealed in 14 s, f = 0.822579. Structure annealed in 14 s, f = 4.65925. Structure annealed in 14 s, f = 0.348472. Structure annealed in 14 s, f = 1.32637. Structure annealed in 14 s, f = 1.83907. Structure annealed in 14 s, f = 0.572050. Structure annealed in 14 s, f = 8.512474E-02. Structure annealed in 14 s, f = 2.13640. Structure annealed in 14 s, f = 0.775215. Structure annealed in 14 s, f = 2.75617. Structure annealed in 14 s, f = 0.819636. Structure annealed in 14 s, f = 2.42483. Structure annealed in 14 s, f = 0.339028. Structure annealed in 14 s, f = 2.61458. Structure annealed in 14 s, f = 1.68409. Structure annealed in 14 s, f = 0.523185. Structure annealed in 14 s, f = 1.38333. Structure annealed in 14 s, f = 0.821715. Structure annealed in 14 s, f = 0.735776. Structure annealed in 14 s, f = 7.02244. Structure annealed in 14 s, f = 0.397032. Structure annealed in 14 s, f = 5.73214. Structure annealed in 14 s, f = 0.847095. Structure annealed in 14 s, f = 1.46476. Structure annealed in 14 s, f = 29.2843. Structure annealed in 14 s, f = 1.65102. Structure annealed in 14 s, f = 1.46920. Structure annealed in 14 s, f = 6.44808. Structure annealed in 14 s, f = 1.61403. Structure annealed in 14 s, f = 0.367803. Structure annealed in 14 s, f = 1.12199. Structure annealed in 14 s, f = 17.4652. Structure annealed in 14 s, f = 28.6167. Structure annealed in 14 s, f = 0.719649. Structure annealed in 14 s, f = 0.790063. Structure annealed in 14 s, f = 0.432006. Structure annealed in 14 s, f = 1.97196. Structure annealed in 14 s, f = 0.693717. Structure annealed in 14 s, f = 0.732932. Structure annealed in 14 s, f = 2.29389. Structure annealed in 14 s, f = 0.929878. Structure annealed in 14 s, f = 1.41518. Structure annealed in 14 s, f = 1.35610. Structure annealed in 14 s, f = 3.24168. Structure annealed in 14 s, f = 4.31103. Structure annealed in 14 s, f = 6.53799. Structure annealed in 14 s, f = 4.45815. Structure annealed in 14 s, f = 1.18007. Structure annealed in 14 s, f = 1.46507. Structure annealed in 14 s, f = 1.20409. Structure annealed in 14 s, f = 6.68611. Structure annealed in 14 s, f = 0.723391. Structure annealed in 14 s, f = 0.424293. Structure annealed in 14 s, f = 0.827822. Structure annealed in 14 s, f = 0.587237. Structure annealed in 14 s, f = 0.809933. Structure annealed in 14 s, f = 5.51458. Structure annealed in 14 s, f = 0.552446. Structure annealed in 14 s, f = 0.570199. Structure annealed in 14 s, f = 1.19359. Structure annealed in 14 s, f = 1.90251. Structure annealed in 14 s, f = 0.869036. Structure annealed in 14 s, f = 0.901739. Structure annealed in 14 s, f = 1.74275. Structure annealed in 14 s, f = 0.401869. Structure annealed in 14 s, f = 1.15898. Structure annealed in 14 s, f = 1.14592. Structure annealed in 14 s, f = 0.801567. Structure annealed in 14 s, f = 1.04800. Structure annealed in 14 s, f = 1.04777. Structure annealed in 14 s, f = 0.896462. Structure annealed in 14 s, f = 1.73432. Structure annealed in 14 s, f = 1.65533. Structure annealed in 14 s, f = 0.822736. Structure annealed in 14 s, f = 3.01803. Structure annealed in 14 s, f = 2.98381. Structure annealed in 14 s, f = 1.44612. Structure annealed in 14 s, f = 1.82981. Structure annealed in 14 s, f = 0.987891. Structure annealed in 14 s, f = 1.10457. Structure annealed in 14 s, f = 5.13049. Structure annealed in 14 s, f = 22.6333. 100 structures finished in 32 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.51E-02 9 0.0035 0.17 0 0.6 0.05 0 0.0766 0.69 2 0.34 19 0.0071 0.30 0 1.2 0.18 0 0.0221 0.17 3 0.34 27 0.0052 0.17 1 1.6 0.24 0 0.0313 0.27 4 0.35 17 0.0060 0.24 1 1.1 0.25 0 0.0097 0.09 5 0.37 32 0.0063 0.17 0 1.7 0.16 0 0.0865 0.59 6 0.40 12 0.0055 0.27 0 1.6 0.19 0 0.0105 0.08 7 0.40 11 0.0067 0.24 1 1.0 0.24 0 0.0028 0.02 8 0.41 18 0.0067 0.40 1 1.3 0.25 0 0.0086 0.06 9 0.42 23 0.0072 0.24 0 1.6 0.15 0 0.3488 3.13 10 0.43 23 0.0072 0.22 1 1.2 0.23 0 0.1541 1.35 11 0.52 33 0.0074 0.27 1 2.0 0.21 0 0.1272 1.03 12 0.55 11 0.0063 0.34 1 1.8 0.27 0 0.0330 0.30 13 0.57 22 0.0071 0.27 2 1.7 0.27 0 0.0205 0.15 14 0.57 13 0.0075 0.29 2 1.6 0.24 0 0.0491 0.31 15 0.59 13 0.0057 0.27 2 2.3 0.22 0 0.0167 0.15 16 0.69 12 0.0088 0.47 0 1.7 0.19 0 0.0286 0.24 17 0.72 26 0.0103 0.49 1 1.5 0.24 0 0.1012 0.77 18 0.72 23 0.0103 0.37 1 1.7 0.25 0 0.0440 0.22 19 0.73 15 0.0084 0.37 1 2.0 0.26 0 0.0129 0.10 20 0.74 10 0.0076 0.33 1 2.3 0.27 0 0.0384 0.30 Ave 0.50 18 0.0070 0.29 1 1.6 0.22 0 0.0611 0.50 +/- 0.17 7 0.0016 0.09 1 0.4 0.05 0 0.0777 0.69 Min 8.51E-02 9 0.0035 0.17 0 0.6 0.05 0 0.0028 0.02 Max 0.74 33 0.0103 0.49 2 2.3 0.27 0 0.3488 3.13 Cut 0.02 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 45 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2477 upper limits, 2477 assignments. Chemical shift list "noec_sw.prot" read, 848 chemical shifts. Peak list "nnoeabs.peaks" read, 1366 peaks, 1005 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 12 LEU HB2 HB3 0.5380 20 -------------------- as input 12 LEU QD1 QD2 0.4408 20 -------------------- as input 18 ASN HB2 HB3 0.6009 20 -------------------- as input 19 PRO HB2 HB3 3.7039 20 -------------------- as input 19 PRO HG2 HG3 3.1150 20 -------------------- as input 20 VAL QG1 QG2 43.2428 20 -------------------- as input 21 MET HB2 HB3 0.8652 20 ******************** swapped 22 GLU HB2 HB3 2.2677 20 ******************** swapped 23 LEU HB2 HB3 0.6750 20 ******************** swapped 23 LEU QD1 QD2 29.6724 20 -------------------- as input 24 ASN HB2 HB3 1.6519 20 ******************** swapped 24 ASN HD21 HD22 1.2395 20 -------------------- as input 25 GLU HB2 HB3 1.8355 20 -------------------- as input 25 GLU HG2 HG3 2.9339 20 -------------------- as input 26 LYS HB2 HB3 2.7065 20 ******************** swapped 26 LYS HG2 HG3 0.4530 20 -------------------- as input 27 ARG HB2 HB3 2.7550 20 -------------------- as input 27 ARG HG2 HG3 0.8427 20 -------------------- as input 30 LEU HB2 HB3 3.5761 20 -------------------- as input 30 LEU QD1 QD2 15.2898 20 -------------------- as input 31 LYS HB2 HB3 2.6262 20 ******************** swapped 31 LYS HG2 HG3 0.7493 20 -------------------- as input 32 TYR HB2 HB3 2.7104 20 -------------------- as input 33 GLU HB2 HB3 5.4033 20 -------------------- as input 33 GLU HG2 HG3 1.7142 20 ******************** swapped 34 LEU HB2 HB3 1.7204 20 ******************** swapped 34 LEU QD1 QD2 34.3559 20 -------------------- as input 35 ILE HG12 HG13 1.7471 20 ******************** swapped 46 PHE HB2 HB3 2.5507 20 ******************** swapped 47 VAL QG1 QG2 44.6659 20 -------------------- as input 48 MET HB2 HB3 4.4317 20 ******************** swapped 48 MET HG2 HG3 4.6596 20 ******************** swapped 49 GLU HB2 HB3 1.6863 20 ******************** swapped 49 GLU HG2 HG3 0.4637 20 ******************** swapped 50 VAL QG1 QG2 51.7428 20 -------------------- as input 52 VAL QG1 QG2 40.9331 20 -------------------- as input 54 GLY HA2 HA3 0.3058 20 -------------------- as input 55 GLN HB2 HB3 1.4928 20 -------------------- as input 55 GLN HG2 HG3 1.5440 20 ******************** swapped 55 GLN HE21 HE22 1.1489 20 ******************** swapped 56 LYS HB2 HB3 5.2910 20 -------------------- as input 56 LYS HG2 HG3 0.9513 20 ******************** swapped 56 LYS HD2 HD3 0.8942 20 -------------------- as input 57 PHE HB2 HB3 3.4803 20 ******************** swapped 58 GLN HB2 HB3 2.5167 20 -------------------- as input 58 GLN HG2 HG3 1.5334 20 ******************** swapped 58 GLN HE21 HE22 3.1268 20 -------------------- as input 59 GLY HA2 HA3 3.1010 20 ******************** swapped 61 GLY HA2 HA3 0.3821 20 ******************** swapped 63 ASN HD21 HD22 0.4211 20 -------------------- as input 65 LYS HB2 HB3 0.8127 20 -------------------- as input 66 VAL QG1 QG2 26.2902 20 -------------------- as input 68 LYS HB2 HB3 1.5687 20 -------------------- as input 68 LYS HG2 HG3 3.2374 20 ******************** swapped 68 LYS HD2 HD3 1.9343 20 -------------------- as input 68 LYS HE2 HE3 0.6132 20 -------------------- as input 70 TYR HB2 HB3 0.7210 20 -------------------- as input 73 LEU HB2 HB3 3.2770 20 ******************** swapped 73 LEU QD1 QD2 23.1635 20 -------------------- as input 76 LEU HB2 HB3 0.5736 20 -------------------- as input 76 LEU QD1 QD2 23.4877 20 -------------------- as input 77 GLU HB2 HB3 1.5641 20 -------------------- as input 78 LYS HB2 HB3 3.5994 20 -------------------- as input 78 LYS HG2 HG3 1.1043 20 ******************** swapped 78 LYS HD2 HD3 0.6902 20 -------------------- as input 79 LEU HB2 HB3 1.3990 20 -------------------- as input 79 LEU QD1 QD2 26.7212 20 -------------------- as input 80 PHE HB2 HB3 2.1265 20 -------------------- as input 81 PRO HD2 HD3 0.7827 20 ******************** swapped 82 ASP HB2 HB3 0.5586 20 ******************** swapped 85 LEU QD1 QD2 0.2301 20 -------------------- as input 71 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 848 chemical shifts. Macro file "finalstereo.cya" written, 71 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 46 - HZ PHE 46 3.93 4.26 4.26 Upper QD PHE 57 - HZ PHE 57 3.86 4.26 4.26 Upper QD PHE 80 - HZ PHE 80 3.85 4.26 4.26 Number of modified restraints: 2529 Distance restraint file "final.upl" written, 2529 upper limits, 2529 assignments. Distance bounds: All : 2529 100.0% Intraresidue, |i-j|=0 : 593 23.4% Sequential, |i-j|=1 : 613 24.2% Short-range, |i-j|<=1 : 1206 47.7% Medium-range, 1<|i-j|<5: 469 18.5% Long-range, |i-j|>=5 : 854 33.8% Limit -2.99 A : 95 3.8% Limit 3.00-3.99 A : 699 27.6% Limit 4.00-4.99 A : 919 36.3% Limit 5.00-5.99 A : 624 24.7% Limit 6.00- A : 192 7.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 91 residues. 71 stereospecific assignments defined. Distance restraint file "final.upl" read, 2529 upper limits, 2529 assignments. Angle restraint file "talos.aco" read, 84 restraints for 84 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 1 stereospecific assignment added. 0 stereospecific assignments added. Angle restraint file "final.aco" read, 861 restraints for 287 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 14 s, f = 0.526575. Structure annealed in 14 s, f = 1.23641. Structure annealed in 14 s, f = 2.91951. Structure annealed in 14 s, f = 0.724489. Structure annealed in 14 s, f = 0.122935. Structure annealed in 14 s, f = 1.79560. Structure annealed in 14 s, f = 0.749779. Structure annealed in 15 s, f = 53.1230. Structure annealed in 14 s, f = 0.598663. Structure annealed in 14 s, f = 0.296974. Structure annealed in 14 s, f = 3.34387. Structure annealed in 14 s, f = 0.812738. Structure annealed in 14 s, f = 0.650716. Structure annealed in 14 s, f = 0.688205. Structure annealed in 14 s, f = 0.277585. Structure annealed in 14 s, f = 0.198330. Structure annealed in 14 s, f = 0.207062. Structure annealed in 14 s, f = 1.70472. Structure annealed in 14 s, f = 0.785661. Structure annealed in 14 s, f = 1.27144. Structure annealed in 14 s, f = 8.544553E-02. Structure annealed in 14 s, f = 0.391707. Structure annealed in 14 s, f = 9.497345E-02. Structure annealed in 14 s, f = 1.13419. Structure annealed in 14 s, f = 0.661024. Structure annealed in 14 s, f = 1.52529. Structure annealed in 14 s, f = 0.507420. Structure annealed in 14 s, f = 1.02051. Structure annealed in 14 s, f = 1.46299. Structure annealed in 14 s, f = 0.146398. Structure annealed in 14 s, f = 0.534646. Structure annealed in 14 s, f = 0.106306. Structure annealed in 14 s, f = 21.1249. Structure annealed in 14 s, f = 0.447162. Structure annealed in 14 s, f = 1.13027. Structure annealed in 14 s, f = 1.10074. Structure annealed in 14 s, f = 0.171364. Structure annealed in 14 s, f = 0.821519. Structure annealed in 14 s, f = 0.747223. Structure annealed in 14 s, f = 0.785821. Structure annealed in 14 s, f = 1.12273. Structure annealed in 14 s, f = 0.373353. Structure annealed in 14 s, f = 0.989584. Structure annealed in 14 s, f = 3.44996. Structure annealed in 14 s, f = 0.458042. Structure annealed in 14 s, f = 0.770147. Structure annealed in 14 s, f = 0.653547. Structure annealed in 14 s, f = 0.829817. Structure annealed in 14 s, f = 0.120215. Structure annealed in 14 s, f = 0.779605. Structure annealed in 14 s, f = 0.771210. Structure annealed in 14 s, f = 0.113544. Structure annealed in 14 s, f = 0.646017. Structure annealed in 14 s, f = 0.506326. Structure annealed in 14 s, f = 18.2079. Structure annealed in 14 s, f = 0.108997. Structure annealed in 14 s, f = 0.131796. Structure annealed in 15 s, f = 5.910557E-02. Structure annealed in 14 s, f = 0.502342. Structure annealed in 14 s, f = 0.170682. Structure annealed in 14 s, f = 1.16223. Structure annealed in 14 s, f = 1.63341. Structure annealed in 14 s, f = 0.101648. Structure annealed in 14 s, f = 1.66319. Structure annealed in 14 s, f = 0.607077. Structure annealed in 14 s, f = 2.40668. Structure annealed in 14 s, f = 0.625931. Structure annealed in 14 s, f = 0.938445. Structure annealed in 14 s, f = 19.9872. Structure annealed in 14 s, f = 1.08311. Structure annealed in 14 s, f = 1.17546. Structure annealed in 14 s, f = 0.452739. Structure annealed in 14 s, f = 1.12694. Structure annealed in 14 s, f = 0.561613. Structure annealed in 14 s, f = 0.338548. Structure annealed in 14 s, f = 0.109307. Structure annealed in 14 s, f = 1.95401. Structure annealed in 14 s, f = 0.158041. Structure annealed in 15 s, f = 54.4453. Structure annealed in 14 s, f = 1.22532. Structure annealed in 14 s, f = 0.548814. Structure annealed in 14 s, f = 0.696941. Structure annealed in 14 s, f = 0.506735. Structure annealed in 15 s, f = 0.133145. Structure annealed in 14 s, f = 0.204603. Structure annealed in 14 s, f = 0.565147. Structure annealed in 14 s, f = 0.385452. Structure annealed in 14 s, f = 21.7945. Structure annealed in 14 s, f = 1.15387. Structure annealed in 14 s, f = 0.496691. Structure annealed in 14 s, f = 0.439302. Structure annealed in 14 s, f = 0.743656. Structure annealed in 15 s, f = 9.015649E-02. Structure annealed in 14 s, f = 0.674045. Structure annealed in 14 s, f = 0.882618. Structure annealed in 14 s, f = 0.118810. Structure annealed in 15 s, f = 0.109536. Structure annealed in 14 s, f = 0.485520. Structure annealed in 14 s, f = 2.15773. Structure annealed in 14 s, f = 1.40006. 100 structures finished in 33 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.91E-02 0 0.0004 0.02 0 0.5 0.15 0 0.0451 0.41 2 8.54E-02 2 0.0019 0.13 0 0.8 0.13 0 0.0508 0.46 3 9.02E-02 8 0.0028 0.14 0 0.6 0.11 0 0.0188 0.12 4 9.50E-02 3 0.0020 0.13 0 0.6 0.16 0 0.0136 0.11 5 0.10 3 0.0019 0.12 0 0.9 0.12 0 0.0145 0.12 6 0.11 6 0.0015 0.07 1 0.5 0.20 0 0.0259 0.23 7 0.11 3 0.0008 0.04 1 0.6 0.21 0 0.0165 0.13 8 0.11 4 0.0013 0.07 0 1.0 0.15 0 0.0425 0.35 9 0.11 5 0.0015 0.06 0 0.6 0.20 0 0.0235 0.21 10 0.11 13 0.0030 0.13 0 0.8 0.10 0 0.0404 0.34 11 0.12 4 0.0020 0.13 1 0.5 0.20 0 0.0101 0.09 12 0.12 4 0.0012 0.07 1 0.7 0.21 0 0.0140 0.12 13 0.12 5 0.0013 0.06 0 0.8 0.20 0 0.0068 0.05 14 0.13 4 0.0014 0.06 1 0.7 0.22 0 0.0092 0.06 15 0.13 9 0.0016 0.05 1 1.0 0.21 0 0.0162 0.14 16 0.15 2 0.0020 0.13 1 0.9 0.21 0 0.0054 0.05 17 0.16 3 0.0026 0.13 1 0.6 0.23 0 0.0033 0.02 18 0.17 10 0.0031 0.18 0 0.8 0.20 0 0.0093 0.07 19 0.17 6 0.0033 0.17 0 0.8 0.18 0 0.0236 0.21 20 0.20 13 0.0040 0.15 0 1.1 0.15 0 0.2615 2.30 Ave 0.12 5 0.0020 0.10 0 0.7 0.18 0 0.0326 0.28 +/- 3.24E-02 3 0.0009 0.05 0 0.2 0.04 0 0.0543 0.48 Min 5.91E-02 0 0.0004 0.02 0 0.5 0.10 0 0.0033 0.02 Max 0.20 13 0.0040 0.18 1 1.1 0.23 0 0.2615 2.30 Cut 0.02 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 62 15 0 1 (ASN 18) 2 59 18 0 1 (ASN 18) 3 58 19 1 0 4 62 15 0 1 (ASN 18) 5 63 14 0 1 (ASN 18) 6 61 17 0 0 7 59 18 0 1 (ASN 18) 8 62 15 0 1 (ASN 18) 9 63 14 0 1 (ASN 18) 10 56 21 0 1 (ASN 18) 11 62 15 0 1 (ASN 18) 12 63 14 0 1 (ASN 18) 13 60 17 0 1 (ASN 18) 14 61 16 0 1 (ASN 18) 15 56 21 1 0 16 60 17 0 1 (ASN 18) 17 60 17 0 1 (ASN 18) 18 63 14 0 1 (ASN 18) 19 61 16 0 1 (ASN 18) 20 64 13 0 1 (ASN 18) all 77.9% 20.9% 0.1% 1.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 41 s Total computation time: 470 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University