Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n09.cabm.rutgers.edu 2.6.34.7-66.fc13.x86_64 #1 SMP Wed Dec 15 07:04:30 UTC 2010 x86_64 x86_64 x86_64 GNU/Linux. ##DISPLAY not set. ##running Linux ]2;n09.cabm.rutgers.edu:/farm/data/gliu/projects/HR6430A/cyana/calc8_rdcCALC.cya* getpeak sim0128.prot Cnoe.peaks hb.cya sim0210.peaks FindTensor.cya* hb.lol sim0210.prot Nnoe.peaks hb.upl sim0225.peaks aronoe-cycle7-ref.peaks init.cya* sim0225.prot aronoe-cycle7.peaks init2.cya* sim0228.peaks aronoe.peaks logfile.txt sim0228.prot atomsw.cya* nnoeabs-cycle7-ref.peaks sim0302.peaks autorun.cya* nnoeabs-cycle7.peaks sim0302.prot cnoeabs-cycle7-ref.peaks nnoeabs.peaks simnoeunfold.peaks cnoeabs-cycle7.peaks noec-final.prot splitpeak* cnoeabs.peaks noec.prot ssa.cya demo.ovw noec_sw-final.prot submit_cyana* demo.pdb noec_sw.prot submit_cyana-fast final.aco peg.rdc talos.aco final.ovw peg_gel.rdc talos.tab final.pdb protein.seq test.bmrb final.upl proteino1.prot upl_c2d.cya* finalstereo.cya rama.ps upl_d2c.cya* gel.rdc sim0128.peaks ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-09 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 911 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 HA QB HD2 HE1 SER 11 H LYS 44 H THR 55 H ARG 57 H SER 89 H 50 missing chemical shifts, completeness 90.8%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. Atom Shift Dev Mean +/- Minimum Maximum QD TYR 33 5.845 4.48 7.01 0.26 6.28 7.77 HD1 TRP 82 5.259 4.92 7.03 0.36 5.93 7.43 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1027 0.000 0.000 0.005 0.000 0 0.030 2 1499 0.000 0.000 0.000 0.000 0 0.025 3 1499 0.000 -0.001 0.068 0.008 0 0.500 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2922 0.000 0.000 0.009 0.000 0 0.030 2 4833 0.000 0.000 0.009 0.001 0 0.025 3 4833 0.000 -0.000 0.287 0.027 0 0.500 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aronoe.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 103 0.000 -0.000 0.014 0.002 0 0.030 2 303 0.000 -0.000 0.006 0.002 0 0.025 3 303 0.000 -0.004 0.092 0.018 0 0.500 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 49: 32.31 27.25 5.06 0.998 0.002 trans PRO 73: 29.26 28.04 1.23 1.000 0.000 trans PRO 74: 30.96 28.21 2.75 1.000 0.000 trans PRO 92: 31.46 27.57 3.89 1.000 0.000 trans Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 0 s, f = 1.33177. Structure minimized in 0 s, f = 1.55809. Structure minimized in 0 s, f = 5.80511. Structure minimized in 0 s, f = 2.05744. Structure minimized in 0 s, f = 1.69338. Structure minimized in 0 s, f = 1.47318. Structure minimized in 0 s, f = 6.22942. Structure minimized in 0 s, f = 1.62016. Structure minimized in 0 s, f = 2.02153. Structure minimized in 0 s, f = 6.16093. Structure minimized in 0 s, f = 1.44549. Structure minimized in 0 s, f = 2.16606. Structure minimized in 0 s, f = 8.37246. Structure minimized in 0 s, f = 2.50991. Structure minimized in 0 s, f = 1.76687. Structure minimized in 0 s, f = 1.59883. Structure minimized in 0 s, f = 2.35966. Structure minimized in 0 s, f = 3.00850. Structure minimized in 0 s, f = 3.30247. Structure minimized in 0 s, f = 2.47000. Structure minimized in 0 s, f = 2.32106. Structure minimized in 0 s, f = 2.40790. Structure minimized in 0 s, f = 1.53643. Structure minimized in 0 s, f = 2.10164. Structure minimized in 0 s, f = 1.40390. Structure minimized in 0 s, f = 2.79966. Structure minimized in 0 s, f = 1.00684. Structure minimized in 0 s, f = 1.74261. Structure minimized in 0 s, f = 2.09493. Structure minimized in 0 s, f = 3.11379. Structure minimized in 0 s, f = 1.94277. Structure minimized in 0 s, f = 1.74695. Structure minimized in 0 s, f = 5.04732. Structure minimized in 0 s, f = 1.66815. Structure minimized in 0 s, f = 1.90608. Structure minimized in 0 s, f = 1.29484. Structure minimized in 0 s, f = 2.27839. Structure minimized in 0 s, f = 2.02722. Structure minimized in 0 s, f = 2.13336. Structure minimized in 0 s, f = 2.03305. Structure minimized in 0 s, f = 6.32096. Structure minimized in 0 s, f = 1.06638. Structure minimized in 0 s, f = 3.05129. Structure minimized in 0 s, f = 1.42957. Structure minimized in 0 s, f = 2.03012. Structure minimized in 0 s, f = 2.28492. Structure minimized in 0 s, f = 1.81866. Structure minimized in 0 s, f = 2.53630. Structure minimized in 0 s, f = 7.06040. Structure minimized in 0 s, f = 1.62299. Structure minimized in 0 s, f = 2.67851. Structure minimized in 0 s, f = 1.12505. Structure minimized in 0 s, f = 5.30824. Structure minimized in 0 s, f = 1.01835. Structure minimized in 1 s, f = 3.59242. Structure minimized in 0 s, f = 2.65820. Structure minimized in 0 s, f = 6.31139. Structure minimized in 0 s, f = 1.43207. Structure minimized in 0 s, f = 1.15567. Structure minimized in 0 s, f = 5.27867. Structure minimized in 0 s, f = 7.38790. Structure minimized in 0 s, f = 7.13827. Structure minimized in 0 s, f = 1.28744. Structure minimized in 0 s, f = 2.67860. Structure minimized in 0 s, f = 0.986962. Structure minimized in 0 s, f = 2.19439. Structure minimized in 0 s, f = 6.40023. Structure minimized in 0 s, f = 1.73534. Structure minimized in 0 s, f = 1.10001. Structure minimized in 0 s, f = 3.66855. Structure minimized in 0 s, f = 7.45102. Structure minimized in 1 s, f = 2.41401. Structure minimized in 0 s, f = 6.36057. Structure minimized in 0 s, f = 1.76572. Structure minimized in 0 s, f = 6.72085. Structure minimized in 0 s, f = 6.77772. Structure minimized in 0 s, f = 2.20606. Structure minimized in 0 s, f = 1.57937. Structure minimized in 0 s, f = 2.28875. Structure minimized in 0 s, f = 1.70196. Structure minimized in 0 s, f = 6.14589. Structure minimized in 0 s, f = 2.40908. Structure minimized in 0 s, f = 3.27409. Structure minimized in 0 s, f = 1.99493. Structure minimized in 0 s, f = 1.59701. Structure minimized in 0 s, f = 2.03999. Structure minimized in 0 s, f = 2.93795. Structure minimized in 0 s, f = 2.09730. Structure minimized in 0 s, f = 6.34975. Structure minimized in 0 s, f = 2.12877. Structure minimized in 0 s, f = 1.90296. Structure minimized in 0 s, f = 5.75259. Structure minimized in 1 s, f = 2.24220. Structure minimized in 0 s, f = 1.26865. Structure minimized in 0 s, f = 1.72372. Structure minimized in 0 s, f = 7.06127. Structure minimized in 0 s, f = 7.75524. Structure minimized in 0 s, f = 6.79504. Structure minimized in 0 s, f = 1.48883. Structure minimized in 0 s, f = 2.03284. 100 structures finished in 3 s (0 s/structure). 20 structures selected. 14161 distance restraints added. 4497 of 14161 distance restraints, 4497 of 14161 assignments selected. 5201 of 14161 distance restraints, 5201 of 14161 assignments selected. Distance restraint file "cycle0.upl" written, 5201 upper limits, 5201 assignments. =================== NOE assignment cycle 1 =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. 1501 of 1501 peaks, 1501 of 1501 assignments selected. Volume of 1501 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 1501 peaks. Distance bounds: All : 1501 100.0% Intraresidue, |i-j|=0 : 511 34.0% Sequential, |i-j|=1 : 454 30.2% Short-range, |i-j|<=1 : 965 64.3% Medium-range, 1<|i-j|<5: 62 4.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 191 12.7% Limit 3.00-3.99 A : 606 40.4% Limit 4.00-4.99 A : 617 41.1% Limit 5.00-5.99 A : 85 5.7% Limit 6.00- A : 1 0.1% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. 4839 of 6340 peaks, 4839 of 6340 assignments selected. Volume of 4839 peaks set. Calibration constant for peak list 2: 1.58E+07 Upper limit set for 4839 peaks. Distance bounds: All : 4839 100.0% Intraresidue, |i-j|=0 : 2523 52.1% Sequential, |i-j|=1 : 312 6.4% Short-range, |i-j|<=1 : 2835 58.6% Medium-range, 1<|i-j|<5: 87 1.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 938 19.4% Limit 3.00-3.99 A : 1716 35.5% Limit 4.00-4.99 A : 1587 32.8% Limit 5.00-5.99 A : 565 11.7% Limit 6.00- A : 26 0.5% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. 303 of 6643 peaks, 303 of 6643 assignments selected. Volume of 303 peaks set. Calibration constant for peak list 3: 7.63E+06 Upper limit set for 303 peaks. Distance bounds: All : 303 100.0% Intraresidue, |i-j|=0 : 103 34.0% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 103 34.0% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 58 19.1% Limit 3.00-3.99 A : 110 36.3% Limit 4.00-4.99 A : 125 41.3% Limit 5.00-5.99 A : 8 2.6% Limit 6.00- A : 0 0.0% 6643 of 6643 peaks, 6643 of 6643 assignments selected. 0 of 6643 peaks, 0 of 6643 assignments selected. Assignment of 6643 peaks deleted. 6643 of 6643 peaks, 6643 of 6643 assignments selected. Distance restraint file "cycle0.upl" read, 5201 upper limits, 5201 assignments. 5968 upper limits added, 63/19 at lower/upper bound, average 4.01 A. 1491 duplicate distance restraints deleted. 1986 of 4477 distance restraints, 5614 of 10468 assignments selected. 1986 restraints: 2 unchanged, 1984 combined, 0 deleted. 4477 of 4477 distance restraints, 16074 of 16074 assignments selected. 657 distance restraints deleted. Distance restraint file "cycle1.upl" written, 3820 upper limits, 15368 assignments. Distance bounds: All : 3820 100.0% Intraresidue, |i-j|=0 : 634 16.6% Sequential, |i-j|=1 : 626 16.4% Short-range, |i-j|<=1 : 1260 33.0% Medium-range, 1<|i-j|<5: 389 10.2% Long-range, |i-j|>=5 : 2171 56.8% Limit -2.99 A : 267 7.0% Limit 3.00-3.99 A : 2036 53.3% Limit 4.00-4.99 A : 1338 35.0% Limit 5.00-5.99 A : 176 4.6% Limit 6.00- A : 2 0.1% Ramachandran angle restraints for 83 residues added. Rotamer angle restraints for 130 residues added. Angle restraint file "cycle.aco" written, 1552 restraints for 296 angles. Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Distance restraint file "cycle1.upl" read, 3820 upper limits, 15368 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 3 stereospecific assignments added. 2 stereospecific assignments added. 3 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "cycle.aco" read, 1552 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 34.6769. Structure annealed in 15 s, f = 33.9812. Structure annealed in 15 s, f = 32.4774. Structure annealed in 16 s, f = 51.2923. Structure annealed in 16 s, f = 35.6331. Structure annealed in 16 s, f = 33.2534. Structure annealed in 16 s, f = 33.5172. Structure annealed in 16 s, f = 31.7567. Structure annealed in 16 s, f = 35.1273. Structure annealed in 16 s, f = 30.7388. Structure annealed in 16 s, f = 31.0620. Structure annealed in 16 s, f = 66.1501. Structure annealed in 16 s, f = 33.1526. Structure annealed in 16 s, f = 32.2948. Structure annealed in 16 s, f = 42.6421. Structure annealed in 16 s, f = 32.2316. Structure annealed in 16 s, f = 32.1166. Structure annealed in 16 s, f = 36.8113. Structure annealed in 16 s, f = 34.5212. Structure annealed in 16 s, f = 36.7516. Structure annealed in 16 s, f = 35.1558. Structure annealed in 16 s, f = 37.2391. Structure annealed in 16 s, f = 31.6887. Structure annealed in 16 s, f = 37.6856. Structure annealed in 16 s, f = 32.5845. Structure annealed in 16 s, f = 32.0911. Structure annealed in 16 s, f = 31.6742. Structure annealed in 16 s, f = 34.1673. Structure annealed in 16 s, f = 31.7631. Structure annealed in 16 s, f = 31.2261. Structure annealed in 16 s, f = 31.0350. Structure annealed in 16 s, f = 30.8077. Structure annealed in 16 s, f = 36.7303. Structure annealed in 16 s, f = 32.9611. Structure annealed in 16 s, f = 33.2453. Structure annealed in 16 s, f = 32.3316. Structure annealed in 16 s, f = 60.4955. Structure annealed in 16 s, f = 35.2707. Structure annealed in 16 s, f = 35.5249. Structure annealed in 15 s, f = 33.9611. Structure annealed in 15 s, f = 33.1124. Structure annealed in 15 s, f = 30.4347. Structure annealed in 16 s, f = 32.7800. Structure annealed in 16 s, f = 38.3490. Structure annealed in 16 s, f = 48.6062. Structure annealed in 16 s, f = 37.7354. Structure annealed in 16 s, f = 31.8678. Structure annealed in 16 s, f = 32.5354. Structure annealed in 16 s, f = 30.9823. Structure annealed in 16 s, f = 31.7596. Structure annealed in 16 s, f = 42.9647. Structure annealed in 16 s, f = 31.5626. Structure annealed in 16 s, f = 54.9377. Structure annealed in 16 s, f = 34.2478. Structure annealed in 16 s, f = 31.5130. Structure annealed in 16 s, f = 31.3946. Structure annealed in 16 s, f = 33.7129. Structure annealed in 16 s, f = 32.7493. Structure annealed in 16 s, f = 32.2714. Structure annealed in 16 s, f = 31.7110. Structure annealed in 16 s, f = 35.3685. Structure annealed in 16 s, f = 52.5600. Structure annealed in 16 s, f = 34.0691. Structure annealed in 16 s, f = 32.9738. Structure annealed in 16 s, f = 31.8067. Structure annealed in 16 s, f = 32.3951. Structure annealed in 16 s, f = 51.9033. Structure annealed in 16 s, f = 49.1244. Structure annealed in 16 s, f = 30.4255. Structure annealed in 16 s, f = 82.4123. Structure annealed in 16 s, f = 39.4542. Structure annealed in 16 s, f = 36.9566. Structure annealed in 16 s, f = 32.9942. Structure annealed in 16 s, f = 31.3536. Structure annealed in 16 s, f = 31.3531. Structure annealed in 16 s, f = 32.9235. Structure annealed in 16 s, f = 30.7926. Structure annealed in 16 s, f = 32.2993. Structure annealed in 15 s, f = 34.0171. Structure annealed in 15 s, f = 32.5434. Structure annealed in 15 s, f = 31.0321. Structure annealed in 16 s, f = 33.2922. Structure annealed in 16 s, f = 31.9817. Structure annealed in 16 s, f = 31.5132. Structure annealed in 15 s, f = 54.7002. Structure annealed in 15 s, f = 31.4552. Structure annealed in 16 s, f = 35.8851. Structure annealed in 15 s, f = 33.8455. Structure annealed in 16 s, f = 31.6550. Structure annealed in 15 s, f = 57.6982. Structure annealed in 15 s, f = 34.6088. Structure annealed in 15 s, f = 31.9955. Structure annealed in 15 s, f = 35.1576. Structure annealed in 15 s, f = 33.3313. Structure annealed in 16 s, f = 54.1327. Structure annealed in 16 s, f = 39.4732. Structure annealed in 16 s, f = 31.4831. Structure annealed in 15 s, f = 32.6191. Structure annealed in 15 s, f = 31.9663. Structure annealed in 15 s, f = 34.8423. 100 structures finished in 51 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 30.44 395 0.0250 0.99 18 19.9 0.64 2 1.1757 6.85 2 1.0222 7.09 2 30.47 384 0.0247 0.97 18 18.8 0.64 0 0.7688 2.97 6 2.0580 15.41 3 30.74 388 0.0249 0.98 18 19.9 0.64 2 1.0467 5.41 3 1.2631 8.29 4 30.79 394 0.0251 1.00 19 19.4 0.64 2 1.1273 5.30 3 1.1638 6.75 5 30.81 399 0.0250 0.99 18 19.6 0.64 1 1.0986 7.03 3 1.1949 6.40 6 31.00 418 0.0253 1.00 15 20.5 0.64 1 0.9769 6.37 1 0.8169 6.48 7 31.03 407 0.0252 0.99 18 20.2 0.64 1 0.9657 5.68 1 1.0061 5.43 8 31.03 406 0.0252 0.97 20 19.8 0.64 0 0.9663 3.82 3 1.2332 7.80 9 31.06 398 0.0252 0.98 19 19.9 0.64 2 1.2276 7.63 1 0.9490 7.11 10 31.24 401 0.0252 1.00 18 20.2 0.63 1 1.1980 7.16 2 1.1523 6.89 11 31.35 394 0.0252 1.00 18 20.7 0.63 1 1.3198 9.17 2 1.0787 8.40 12 31.37 402 0.0249 1.00 19 20.6 0.64 1 1.2150 7.64 3 1.8674 15.12 13 31.39 409 0.0253 0.97 16 20.8 0.64 1 1.3070 8.87 2 1.0597 6.55 14 31.46 397 0.0253 0.99 18 21.1 0.64 1 1.2408 8.41 1 0.9429 6.81 15 31.48 414 0.0256 0.98 17 20.5 0.64 1 1.1095 5.75 2 1.0184 6.84 16 31.51 392 0.0252 0.98 20 21.1 0.64 1 1.1016 6.52 2 0.9971 6.14 17 31.54 386 0.0249 0.98 18 21.1 0.64 0 1.0249 4.84 4 2.0729 15.56 18 31.58 381 0.0249 0.96 18 20.0 0.64 1 1.0663 8.27 4 2.1017 15.51 19 31.67 396 0.0250 0.97 17 20.0 0.64 1 1.1357 9.07 6 2.1492 16.18 20 31.69 394 0.0254 0.98 19 20.4 0.64 0 0.9014 4.92 3 1.1680 6.69 Ave 31.18 398 0.0251 0.99 18 20.2 0.64 1 1.0987 6.58 3 1.3158 9.07 +/- 0.38 9 0.0002 0.01 1 0.6 0.00 1 0.1356 1.71 1 0.4389 3.80 Min 30.44 381 0.0247 0.96 15 18.8 0.63 0 0.7688 2.97 1 0.8169 5.43 Max 31.69 418 0.0256 1.00 20 21.1 0.64 2 1.3198 9.17 6 2.1492 16.18 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.925 +/- 0.012 (0.901..0.941, best in conformer 14) Q = rms(Dcalc-Dobs)/rms(Dobs): 37.863 +/- 2.843 % (33.709..43.298) Q normalized by tensor : 27.503 +/- 2.704 % (23.867..32.478) Alignment tensor magnitude : 9.323 +/- 0.189 Hz (8.998..9.722, best 9.481; input 9.000) Alignment tensor rhombicity : 0.431 +/- 0.024 (0.384..0.464, best 0.454; input 0.415) Orientation 2: Correlation coefficient : 0.910 +/- 0.025 (0.851..0.940, best in conformer 6) Q = rms(Dcalc-Dobs)/rms(Dobs): 41.228 +/- 5.116 % (34.535..52.548) Q normalized by tensor : 30.577 +/- 5.439 % (24.889..43.717) Alignment tensor magnitude : -8.519 +/- 0.461 Hz (-7.449..-9.046, best -8.788; input -8.747) Alignment tensor rhombicity : 0.407 +/- 0.036 (0.332..0.491, best 0.366; input 0.448) Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 97 s =================== NOE assignment cycle 2 =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. 1501 of 1501 peaks, 1501 of 1501 assignments selected. Volume of 1501 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 1501 peaks. Distance bounds: All : 1501 100.0% Intraresidue, |i-j|=0 : 511 34.0% Sequential, |i-j|=1 : 454 30.2% Short-range, |i-j|<=1 : 965 64.3% Medium-range, 1<|i-j|<5: 62 4.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 191 12.7% Limit 3.00-3.99 A : 606 40.4% Limit 4.00-4.99 A : 617 41.1% Limit 5.00-5.99 A : 85 5.7% Limit 6.00- A : 1 0.1% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. 4839 of 6340 peaks, 4839 of 6340 assignments selected. Volume of 4839 peaks set. Calibration constant for peak list 2: 1.58E+07 Upper limit set for 4839 peaks. Distance bounds: All : 4839 100.0% Intraresidue, |i-j|=0 : 2523 52.1% Sequential, |i-j|=1 : 312 6.4% Short-range, |i-j|<=1 : 2835 58.6% Medium-range, 1<|i-j|<5: 87 1.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 938 19.4% Limit 3.00-3.99 A : 1716 35.5% Limit 4.00-4.99 A : 1587 32.8% Limit 5.00-5.99 A : 565 11.7% Limit 6.00- A : 26 0.5% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. 303 of 6643 peaks, 303 of 6643 assignments selected. Volume of 303 peaks set. Calibration constant for peak list 3: 7.63E+06 Upper limit set for 303 peaks. Distance bounds: All : 303 100.0% Intraresidue, |i-j|=0 : 103 34.0% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 103 34.0% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 58 19.1% Limit 3.00-3.99 A : 110 36.3% Limit 4.00-4.99 A : 125 41.3% Limit 5.00-5.99 A : 8 2.6% Limit 6.00- A : 0 0.0% 6643 of 6643 peaks, 6643 of 6643 assignments selected. 0 of 6643 peaks, 0 of 6643 assignments selected. Assignment of 6643 peaks deleted. 6643 of 6643 peaks, 6643 of 6643 assignments selected. Distance restraint file "cycle1.upl" read, 3820 upper limits, 15368 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5201 upper limits, 5201 assignments. 5995 upper limits added, 63/19 at lower/upper bound, average 4.01 A. 1905 duplicate distance restraints deleted. 1719 of 4090 distance restraints, 2574 of 6401 assignments selected. 1717 restraints: 1 unchanged, 1716 combined, 0 deleted. 4088 of 4088 distance restraints, 8969 of 8969 assignments selected. 823 distance restraints deleted. Distance restraint file "cycle2.upl" written, 3265 upper limits, 7799 assignments. Distance bounds: All : 3265 100.0% Intraresidue, |i-j|=0 : 631 19.3% Sequential, |i-j|=1 : 711 21.8% Short-range, |i-j|<=1 : 1342 41.1% Medium-range, 1<|i-j|<5: 558 17.1% Long-range, |i-j|>=5 : 1365 41.8% Limit -2.99 A : 263 8.1% Limit 3.00-3.99 A : 1669 51.1% Limit 4.00-4.99 A : 1178 36.1% Limit 5.00-5.99 A : 148 4.5% Limit 6.00- A : 5 0.2% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Distance restraint file "cycle2.upl" read, 3265 upper limits, 7799 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 3 stereospecific assignments added. 2 stereospecific assignments added. 3 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "cycle.aco" read, 1552 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 11 s, f = 47.2024. Structure annealed in 11 s, f = 31.9984. Structure annealed in 11 s, f = 31.5318. Structure annealed in 11 s, f = 32.0065. Structure annealed in 11 s, f = 34.2597. Structure annealed in 11 s, f = 48.9991. Structure annealed in 11 s, f = 43.4694. Structure annealed in 11 s, f = 31.6570. Structure annealed in 11 s, f = 33.7429. Structure annealed in 11 s, f = 49.6857. Structure annealed in 11 s, f = 34.4336. Structure annealed in 11 s, f = 31.9395. Structure annealed in 11 s, f = 33.5084. Structure annealed in 11 s, f = 32.4911. Structure annealed in 11 s, f = 35.5504. Structure annealed in 11 s, f = 34.3199. Structure annealed in 11 s, f = 30.7749. Structure annealed in 11 s, f = 32.8389. Structure annealed in 11 s, f = 47.9545. Structure annealed in 11 s, f = 31.9501. Structure annealed in 11 s, f = 32.7325. Structure annealed in 11 s, f = 32.0222. Structure annealed in 11 s, f = 54.5817. Structure annealed in 11 s, f = 31.8817. Structure annealed in 11 s, f = 31.3396. Structure annealed in 11 s, f = 31.4169. Structure annealed in 11 s, f = 34.2042. Structure annealed in 11 s, f = 35.9579. Structure annealed in 11 s, f = 34.1511. Structure annealed in 11 s, f = 32.0239. Structure annealed in 11 s, f = 31.3510. Structure annealed in 11 s, f = 30.7405. Structure annealed in 11 s, f = 34.8947. Structure annealed in 11 s, f = 31.6905. Structure annealed in 11 s, f = 30.7733. Structure annealed in 11 s, f = 34.7504. Structure annealed in 11 s, f = 49.9931. Structure annealed in 11 s, f = 34.9221. Structure annealed in 11 s, f = 32.5407. Structure annealed in 11 s, f = 31.4644. Structure annealed in 11 s, f = 31.5781. Structure annealed in 11 s, f = 32.3872. Structure annealed in 11 s, f = 32.7235. Structure annealed in 11 s, f = 34.0453. Structure annealed in 11 s, f = 34.6313. Structure annealed in 11 s, f = 31.3586. Structure annealed in 11 s, f = 40.5883. Structure annealed in 11 s, f = 37.6821. Structure annealed in 11 s, f = 33.0239. Structure annealed in 11 s, f = 32.3707. Structure annealed in 11 s, f = 35.8146. Structure annealed in 11 s, f = 34.5959. Structure annealed in 11 s, f = 39.3126. Structure annealed in 11 s, f = 57.4227. Structure annealed in 11 s, f = 35.3382. Structure annealed in 11 s, f = 32.6525. Structure annealed in 11 s, f = 31.1546. Structure annealed in 11 s, f = 30.5281. Structure annealed in 11 s, f = 36.4501. Structure annealed in 11 s, f = 30.7939. Structure annealed in 11 s, f = 31.2665. Structure annealed in 11 s, f = 35.3994. Structure annealed in 11 s, f = 32.3675. Structure annealed in 11 s, f = 32.4822. Structure annealed in 11 s, f = 34.1155. Structure annealed in 11 s, f = 33.6219. Structure annealed in 11 s, f = 31.1718. Structure annealed in 11 s, f = 32.4847. Structure annealed in 11 s, f = 32.4792. Structure annealed in 11 s, f = 33.4482. Structure annealed in 11 s, f = 32.0464. Structure annealed in 11 s, f = 38.1649. Structure annealed in 11 s, f = 32.0800. Structure annealed in 11 s, f = 32.5355. Structure annealed in 11 s, f = 34.0430. Structure annealed in 11 s, f = 49.4576. Structure annealed in 11 s, f = 31.1125. Structure annealed in 11 s, f = 35.3124. Structure annealed in 11 s, f = 47.9467. Structure annealed in 11 s, f = 33.1181. Structure annealed in 11 s, f = 32.6647. Structure annealed in 11 s, f = 40.5354. Structure annealed in 11 s, f = 32.1183. Structure annealed in 11 s, f = 44.0425. Structure annealed in 11 s, f = 38.1733. Structure annealed in 11 s, f = 49.3684. Structure annealed in 11 s, f = 35.6943. Structure annealed in 11 s, f = 31.8301. Structure annealed in 11 s, f = 51.1964. Structure annealed in 11 s, f = 33.6831. Structure annealed in 11 s, f = 32.9285. Structure annealed in 11 s, f = 34.3865. Structure annealed in 11 s, f = 34.5107. Structure annealed in 11 s, f = 32.9516. Structure annealed in 11 s, f = 36.7211. Structure annealed in 11 s, f = 34.3829. Structure annealed in 11 s, f = 51.3815. Structure annealed in 11 s, f = 31.5236. Structure annealed in 11 s, f = 36.6078. Structure annealed in 11 s, f = 37.1394. 100 structures finished in 36 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 30.54 390 0.0336 1.05 17 21.2 0.64 1 0.8441 5.11 4 1.5240 9.03 2 30.74 387 0.0333 1.03 18 20.9 0.64 1 0.9550 6.57 5 2.0648 14.50 3 30.77 366 0.0337 1.03 15 19.3 0.64 0 0.6374 4.52 6 2.1392 15.32 4 30.79 377 0.0343 1.02 15 19.6 0.64 0 0.8629 3.80 5 1.4720 7.34 5 30.81 383 0.0336 1.01 21 21.2 0.64 1 0.9224 5.85 3 1.3531 8.18 6 31.11 375 0.0345 1.00 18 19.9 0.64 1 0.8684 5.70 2 1.3009 7.81 7 31.15 366 0.0341 1.02 20 20.3 0.64 1 0.9729 6.88 4 1.5292 8.92 8 31.17 371 0.0345 1.01 18 19.2 0.64 0 0.8205 4.38 5 1.5494 8.15 9 31.27 385 0.0341 1.03 14 19.0 0.64 0 0.6483 3.83 7 2.1759 15.65 10 31.35 375 0.0341 1.00 14 18.9 0.64 1 1.0561 7.19 7 2.3513 14.57 11 31.36 378 0.0333 0.98 21 21.4 0.64 0 1.1177 4.82 5 2.2044 13.49 12 31.36 390 0.0336 1.00 19 21.1 0.64 1 0.8305 5.04 5 2.0432 13.57 13 31.42 367 0.0341 1.01 20 20.9 0.64 0 0.9025 4.96 3 1.5314 8.78 14 31.46 374 0.0339 1.02 15 19.6 0.64 1 0.9323 5.85 7 2.2763 14.40 15 31.52 385 0.0336 1.01 19 21.0 0.64 1 0.9789 7.57 7 2.2259 15.13 16 31.55 386 0.0345 1.01 18 20.1 0.64 0 0.7057 3.97 3 1.3757 8.17 17 31.58 401 0.0342 0.99 18 19.3 0.64 0 0.6436 2.94 5 2.1220 14.00 18 31.67 398 0.0344 1.02 19 21.5 0.64 0 0.8778 4.64 2 1.2562 7.56 19 31.69 377 0.0343 0.97 20 18.8 0.64 0 0.6921 2.97 6 2.1355 14.79 20 31.85 381 0.0339 1.02 18 20.5 0.64 1 1.0059 6.41 6 2.2428 13.96 Ave 31.26 381 0.0340 1.01 18 20.2 0.64 1 0.8637 5.15 5 1.8437 11.67 +/- 0.36 10 0.0004 0.02 2 0.9 0.00 0 0.1358 1.30 2 0.3842 3.18 Min 30.54 366 0.0333 0.97 14 18.8 0.64 0 0.6374 2.94 2 1.2562 7.34 Max 31.85 401 0.0345 1.05 21 21.5 0.64 1 1.1177 7.57 7 2.3513 15.65 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.914 +/- 0.015 (0.888..0.944, best in conformer 8) Q = rms(Dcalc-Dobs)/rms(Dobs): 40.344 +/- 3.512 % (32.911..45.905) Q normalized by tensor : 30.601 +/- 3.313 % (23.528..35.509) Alignment tensor magnitude : 8.992 +/- 0.214 Hz (8.661..9.424, best 9.424; input 9.000) Alignment tensor rhombicity : 0.407 +/- 0.024 (0.371..0.463, best 0.442; input 0.415) Orientation 2: Correlation coefficient : 0.876 +/- 0.024 (0.842..0.919, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 48.159 +/- 4.348 % (39.484..53.974) Q normalized by tensor : 38.122 +/- 4.835 % (29.430..45.305) Alignment tensor magnitude : -7.908 +/- 0.336 Hz (-7.308..-8.416, best -8.293; input -8.747) Alignment tensor rhombicity : 0.428 +/- 0.026 (0.380..0.475, best 0.455; input 0.448) Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 45 s =================== NOE assignment cycle 3 =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. 1501 of 1501 peaks, 1501 of 1501 assignments selected. Volume of 1501 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 1501 peaks. Distance bounds: All : 1501 100.0% Intraresidue, |i-j|=0 : 511 34.0% Sequential, |i-j|=1 : 454 30.2% Short-range, |i-j|<=1 : 965 64.3% Medium-range, 1<|i-j|<5: 62 4.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 191 12.7% Limit 3.00-3.99 A : 606 40.4% Limit 4.00-4.99 A : 617 41.1% Limit 5.00-5.99 A : 85 5.7% Limit 6.00- A : 1 0.1% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. 4839 of 6340 peaks, 4839 of 6340 assignments selected. Volume of 4839 peaks set. Calibration constant for peak list 2: 1.58E+07 Upper limit set for 4839 peaks. Distance bounds: All : 4839 100.0% Intraresidue, |i-j|=0 : 2523 52.1% Sequential, |i-j|=1 : 312 6.4% Short-range, |i-j|<=1 : 2835 58.6% Medium-range, 1<|i-j|<5: 87 1.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 938 19.4% Limit 3.00-3.99 A : 1716 35.5% Limit 4.00-4.99 A : 1587 32.8% Limit 5.00-5.99 A : 565 11.7% Limit 6.00- A : 26 0.5% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. 303 of 6643 peaks, 303 of 6643 assignments selected. Volume of 303 peaks set. Calibration constant for peak list 3: 7.63E+06 Upper limit set for 303 peaks. Distance bounds: All : 303 100.0% Intraresidue, |i-j|=0 : 103 34.0% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 103 34.0% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 58 19.1% Limit 3.00-3.99 A : 110 36.3% Limit 4.00-4.99 A : 125 41.3% Limit 5.00-5.99 A : 8 2.6% Limit 6.00- A : 0 0.0% 6643 of 6643 peaks, 6643 of 6643 assignments selected. 0 of 6643 peaks, 0 of 6643 assignments selected. Assignment of 6643 peaks deleted. 6643 of 6643 peaks, 6643 of 6643 assignments selected. Distance restraint file "cycle2.upl" read, 3265 upper limits, 7799 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5201 upper limits, 5201 assignments. 5966 upper limits added, 63/19 at lower/upper bound, average 4.00 A. 2081 duplicate distance restraints deleted. 781 distance restraints deleted. Distance restraint file "cycle3.upl" written, 3104 upper limits, 4542 assignments. Distance bounds: All : 3104 100.0% Intraresidue, |i-j|=0 : 626 20.2% Sequential, |i-j|=1 : 696 22.4% Short-range, |i-j|<=1 : 1322 42.6% Medium-range, 1<|i-j|<5: 492 15.9% Long-range, |i-j|>=5 : 1290 41.6% Limit -2.99 A : 187 6.0% Limit 3.00-3.99 A : 1068 34.4% Limit 4.00-4.99 A : 1425 45.9% Limit 5.00-5.99 A : 411 13.2% Limit 6.00- A : 9 0.3% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Distance restraint file "cycle3.upl" read, 3104 upper limits, 4542 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 3 stereospecific assignments added. 2 stereospecific assignments added. 3 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "cycle.aco" read, 1552 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 9 s, f = 54.8810. Structure annealed in 8 s, f = 57.7939. Structure annealed in 8 s, f = 55.8663. Structure annealed in 8 s, f = 56.2856. Structure annealed in 8 s, f = 62.0406. Structure annealed in 8 s, f = 57.9519. Structure annealed in 8 s, f = 54.4838. Structure annealed in 8 s, f = 54.2066. Structure annealed in 8 s, f = 54.2081. Structure annealed in 8 s, f = 101.289. Structure annealed in 8 s, f = 57.1520. Structure annealed in 8 s, f = 63.6207. Structure annealed in 8 s, f = 59.3698. Structure annealed in 8 s, f = 57.7356. Structure annealed in 8 s, f = 98.5688. Structure annealed in 8 s, f = 55.1975. Structure annealed in 8 s, f = 100.287. Structure annealed in 8 s, f = 102.489. Structure annealed in 8 s, f = 56.2588. Structure annealed in 8 s, f = 55.0846. Structure annealed in 8 s, f = 56.1489. Structure annealed in 8 s, f = 55.1552. Structure annealed in 8 s, f = 55.9774. Structure annealed in 8 s, f = 59.1383. Structure annealed in 8 s, f = 59.5301. Structure annealed in 8 s, f = 55.3357. Structure annealed in 8 s, f = 55.9039. Structure annealed in 8 s, f = 59.1096. Structure annealed in 8 s, f = 99.7726. Structure annealed in 8 s, f = 54.9673. Structure annealed in 8 s, f = 103.392. Structure annealed in 8 s, f = 102.572. Structure annealed in 9 s, f = 102.518. Structure annealed in 8 s, f = 60.0927. Structure annealed in 8 s, f = 57.0008. Structure annealed in 8 s, f = 110.722. Structure annealed in 8 s, f = 102.126. Structure annealed in 8 s, f = 55.3574. Structure annealed in 9 s, f = 99.6549. Structure annealed in 8 s, f = 58.8487. Structure annealed in 9 s, f = 101.551. Structure annealed in 8 s, f = 55.5205. Structure annealed in 8 s, f = 55.7888. Structure annealed in 8 s, f = 61.4913. Structure annealed in 8 s, f = 54.8319. Structure annealed in 8 s, f = 62.1984. Structure annealed in 9 s, f = 57.0803. Structure annealed in 8 s, f = 57.4814. Structure annealed in 8 s, f = 64.3898. Structure annealed in 8 s, f = 56.7381. Structure annealed in 8 s, f = 55.6598. Structure annealed in 8 s, f = 57.7599. Structure annealed in 8 s, f = 60.3062. Structure annealed in 8 s, f = 58.0510. Structure annealed in 8 s, f = 59.8651. Structure annealed in 8 s, f = 54.8444. Structure annealed in 8 s, f = 57.0727. Structure annealed in 8 s, f = 60.3597. Structure annealed in 8 s, f = 57.7332. Structure annealed in 8 s, f = 57.7235. Structure annealed in 8 s, f = 99.7190. Structure annealed in 8 s, f = 56.0055. Structure annealed in 8 s, f = 55.4867. Structure annealed in 8 s, f = 54.2239. Structure annealed in 8 s, f = 60.5492. Structure annealed in 8 s, f = 57.7630. Structure annealed in 9 s, f = 102.756. Structure annealed in 8 s, f = 55.1356. Structure annealed in 8 s, f = 100.084. Structure annealed in 8 s, f = 56.2420. Structure annealed in 9 s, f = 56.0094. Structure annealed in 8 s, f = 54.8983. Structure annealed in 8 s, f = 58.5988. Structure annealed in 8 s, f = 99.3008. Structure annealed in 8 s, f = 55.3334. Structure annealed in 8 s, f = 55.4800. Structure annealed in 8 s, f = 57.6044. Structure annealed in 8 s, f = 55.8613. Structure annealed in 8 s, f = 66.3035. Structure annealed in 8 s, f = 59.5441. Structure annealed in 8 s, f = 99.9249. Structure annealed in 8 s, f = 55.7336. Structure annealed in 8 s, f = 58.0014. Structure annealed in 8 s, f = 59.8158. Structure annealed in 8 s, f = 57.3518. Structure annealed in 8 s, f = 56.3538. Structure annealed in 8 s, f = 54.8829. Structure annealed in 8 s, f = 101.663. Structure annealed in 8 s, f = 56.7269. Structure annealed in 8 s, f = 105.335. Structure annealed in 8 s, f = 53.5573. Structure annealed in 8 s, f = 58.2841. Structure annealed in 8 s, f = 59.1408. Structure annealed in 8 s, f = 60.2886. Structure annealed in 8 s, f = 59.2675. Structure annealed in 8 s, f = 56.9399. Structure annealed in 8 s, f = 55.1845. Structure annealed in 8 s, f = 56.0366. Structure annealed in 8 s, f = 54.6884. Structure annealed in 8 s, f = 58.6215. 100 structures finished in 28 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 53.57 482 0.0648 1.07 31 29.5 0.64 2 1.9660 13.04 4 1.5533 9.28 2 54.21 489 0.0641 1.02 32 31.5 0.64 4 1.8901 11.45 7 2.1695 15.70 3 54.22 481 0.0651 1.13 32 30.9 0.64 2 1.7258 11.22 4 1.3389 6.57 4 54.22 488 0.0642 1.07 29 32.1 0.64 4 2.1026 11.30 5 2.0284 15.76 5 54.48 479 0.0648 1.09 32 30.1 0.64 3 2.1368 12.54 6 2.1468 15.77 6 54.70 494 0.0646 1.14 32 31.4 0.64 3 1.8420 11.42 4 1.9844 14.88 7 54.84 490 0.0649 1.03 27 30.8 0.64 3 1.9374 11.68 6 2.1869 14.82 8 54.85 498 0.0642 1.04 32 32.1 0.64 4 1.9771 11.12 5 2.1711 15.63 9 54.88 486 0.0649 1.06 30 30.5 0.64 3 2.1266 12.11 7 2.2153 15.47 10 54.90 481 0.0645 1.04 30 31.9 0.64 3 1.9959 13.11 7 2.2646 16.29 11 54.90 489 0.0645 1.02 33 31.9 0.64 4 2.0956 13.58 6 2.2596 15.64 12 54.97 481 0.0645 1.02 38 31.6 0.64 4 2.1260 10.27 6 2.1178 15.47 13 55.08 488 0.0643 1.05 34 32.1 0.64 3 2.0210 10.71 5 2.1600 15.89 14 55.14 496 0.0645 0.96 36 31.8 0.64 5 2.6549 13.87 4 2.1027 14.71 15 55.17 482 0.0648 1.03 35 30.9 0.64 4 1.9800 9.60 4 2.0640 15.34 16 55.18 486 0.0647 1.03 33 32.3 0.64 2 1.8594 13.29 6 2.1535 15.84 17 55.21 503 0.0650 1.05 30 31.3 0.64 3 2.0793 12.77 6 2.1939 15.51 18 55.33 489 0.0650 1.08 33 31.6 0.64 5 2.2296 11.96 5 2.0232 15.60 19 55.34 500 0.0650 1.03 31 31.4 0.64 1 1.7999 13.04 6 2.1659 15.42 20 55.37 493 0.0648 1.03 32 31.4 0.64 3 2.0975 12.90 6 2.2543 14.73 Ave 54.83 489 0.0647 1.05 32 31.4 0.64 3 2.0322 12.05 5 2.0777 14.72 +/- 0.46 7 0.0003 0.04 2 0.7 0.00 1 0.1904 1.13 1 0.2262 2.34 Min 53.57 479 0.0641 0.96 27 29.5 0.64 1 1.7258 9.60 4 1.3389 6.57 Max 55.37 503 0.0651 1.14 38 32.3 0.64 5 2.6549 13.87 7 2.2646 16.29 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.910 +/- 0.009 (0.893..0.928, best in conformer 3) Q = rms(Dcalc-Dobs)/rms(Dobs): 41.405 +/- 2.085 % (37.177..45.014) Q normalized by tensor : 31.442 +/- 1.946 % (28.265..34.494) Alignment tensor magnitude : 8.979 +/- 0.162 Hz (8.765..9.411, best 8.813; input 9.000) Alignment tensor rhombicity : 0.401 +/- 0.026 (0.361..0.446, best 0.369; input 0.415) Orientation 2: Correlation coefficient : 0.867 +/- 0.017 (0.845..0.911, best in conformer 3) Q = rms(Dcalc-Dobs)/rms(Dobs): 49.923 +/- 3.175 % (41.396..53.480) Q normalized by tensor : 39.809 +/- 3.715 % (29.985..43.583) Alignment tensor magnitude : -7.817 +/- 0.344 Hz (-7.384..-8.692, best -8.692; input -8.747) Alignment tensor rhombicity : 0.438 +/- 0.028 (0.389..0.490, best 0.389; input 0.448) Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 37 s =================== NOE assignment cycle 4 =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. 1501 of 1501 peaks, 1501 of 1501 assignments selected. Volume of 1501 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 1501 peaks. Distance bounds: All : 1501 100.0% Intraresidue, |i-j|=0 : 511 34.0% Sequential, |i-j|=1 : 454 30.2% Short-range, |i-j|<=1 : 965 64.3% Medium-range, 1<|i-j|<5: 62 4.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 191 12.7% Limit 3.00-3.99 A : 606 40.4% Limit 4.00-4.99 A : 617 41.1% Limit 5.00-5.99 A : 85 5.7% Limit 6.00- A : 1 0.1% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. 4839 of 6340 peaks, 4839 of 6340 assignments selected. Volume of 4839 peaks set. Calibration constant for peak list 2: 1.58E+07 Upper limit set for 4839 peaks. Distance bounds: All : 4839 100.0% Intraresidue, |i-j|=0 : 2523 52.1% Sequential, |i-j|=1 : 312 6.4% Short-range, |i-j|<=1 : 2835 58.6% Medium-range, 1<|i-j|<5: 87 1.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 938 19.4% Limit 3.00-3.99 A : 1716 35.5% Limit 4.00-4.99 A : 1587 32.8% Limit 5.00-5.99 A : 565 11.7% Limit 6.00- A : 26 0.5% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. 303 of 6643 peaks, 303 of 6643 assignments selected. Volume of 303 peaks set. Calibration constant for peak list 3: 7.63E+06 Upper limit set for 303 peaks. Distance bounds: All : 303 100.0% Intraresidue, |i-j|=0 : 103 34.0% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 103 34.0% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 58 19.1% Limit 3.00-3.99 A : 110 36.3% Limit 4.00-4.99 A : 125 41.3% Limit 5.00-5.99 A : 8 2.6% Limit 6.00- A : 0 0.0% 6643 of 6643 peaks, 6643 of 6643 assignments selected. 0 of 6643 peaks, 0 of 6643 assignments selected. Assignment of 6643 peaks deleted. 6643 of 6643 peaks, 6643 of 6643 assignments selected. Distance restraint file "cycle3.upl" read, 3104 upper limits, 4542 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5201 upper limits, 5201 assignments. 5976 upper limits added, 56/29 at lower/upper bound, average 4.07 A. 2149 duplicate distance restraints deleted. 767 distance restraints deleted. Distance restraint file "cycle4.upl" written, 3060 upper limits, 4357 assignments. Distance bounds: All : 3060 100.0% Intraresidue, |i-j|=0 : 614 20.1% Sequential, |i-j|=1 : 676 22.1% Short-range, |i-j|<=1 : 1290 42.2% Medium-range, 1<|i-j|<5: 492 16.1% Long-range, |i-j|>=5 : 1278 41.8% Limit -2.99 A : 173 5.7% Limit 3.00-3.99 A : 937 30.6% Limit 4.00-4.99 A : 1379 45.1% Limit 5.00-5.99 A : 541 17.7% Limit 6.00- A : 28 0.9% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Distance restraint file "cycle4.upl" read, 3060 upper limits, 4357 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 3 stereospecific assignments added. 2 stereospecific assignments added. 3 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "cycle.aco" read, 1552 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 8 s, f = 7.98604. Structure annealed in 8 s, f = 9.71553. Structure annealed in 8 s, f = 43.2350. Structure annealed in 8 s, f = 8.80909. Structure annealed in 8 s, f = 54.0528. Structure annealed in 8 s, f = 8.86635. Structure annealed in 8 s, f = 7.38332. Structure annealed in 8 s, f = 9.04476. Structure annealed in 8 s, f = 8.14834. Structure annealed in 8 s, f = 8.78840. Structure annealed in 8 s, f = 11.9259. Structure annealed in 8 s, f = 9.70999. Structure annealed in 8 s, f = 8.66077. Structure annealed in 8 s, f = 9.67523. Structure annealed in 8 s, f = 10.4476. Structure annealed in 8 s, f = 8.84407. Structure annealed in 8 s, f = 57.8302. Structure annealed in 8 s, f = 8.52181. Structure annealed in 8 s, f = 13.4246. Structure annealed in 8 s, f = 8.55669. Structure annealed in 8 s, f = 10.8389. Structure annealed in 8 s, f = 8.22778. Structure annealed in 8 s, f = 9.51111. Structure annealed in 8 s, f = 42.0838. Structure annealed in 8 s, f = 15.2630. Structure annealed in 8 s, f = 9.23434. Structure annealed in 8 s, f = 7.51501. Structure annealed in 8 s, f = 8.19164. Structure annealed in 8 s, f = 8.07120. Structure annealed in 8 s, f = 46.5279. Structure annealed in 8 s, f = 9.38938. Structure annealed in 8 s, f = 8.50691. Structure annealed in 8 s, f = 8.63838. Structure annealed in 8 s, f = 10.3325. Structure annealed in 8 s, f = 8.03803. Structure annealed in 8 s, f = 9.84648. Structure annealed in 8 s, f = 9.44647. Structure annealed in 8 s, f = 10.1929. Structure annealed in 8 s, f = 9.46384. Structure annealed in 8 s, f = 42.1551. Structure annealed in 8 s, f = 41.4971. Structure annealed in 8 s, f = 42.4171. Structure annealed in 8 s, f = 9.09653. Structure annealed in 8 s, f = 7.41291. Structure annealed in 8 s, f = 11.1271. Structure annealed in 8 s, f = 9.28793. Structure annealed in 8 s, f = 8.85243. Structure annealed in 8 s, f = 8.93620. Structure annealed in 8 s, f = 9.83511. Structure annealed in 8 s, f = 9.83584. Structure annealed in 8 s, f = 10.5537. Structure annealed in 8 s, f = 10.1570. Structure annealed in 8 s, f = 41.2359. Structure annealed in 8 s, f = 7.41948. Structure annealed in 8 s, f = 9.86191. Structure annealed in 8 s, f = 8.98562. Structure annealed in 8 s, f = 49.5601. Structure annealed in 8 s, f = 11.9360. Structure annealed in 8 s, f = 7.97916. Structure annealed in 8 s, f = 9.05824. Structure annealed in 8 s, f = 9.78691. Structure annealed in 8 s, f = 8.55842. Structure annealed in 8 s, f = 10.1236. Structure annealed in 8 s, f = 10.2344. Structure annealed in 8 s, f = 9.95502. Structure annealed in 8 s, f = 10.9502. Structure annealed in 8 s, f = 9.35697. Structure annealed in 8 s, f = 10.7267. Structure annealed in 8 s, f = 42.2218. Structure annealed in 8 s, f = 10.0124. Structure annealed in 8 s, f = 49.9976. Structure annealed in 8 s, f = 8.47596. Structure annealed in 8 s, f = 11.3576. Structure annealed in 8 s, f = 9.11081. Structure annealed in 8 s, f = 8.83560. Structure annealed in 8 s, f = 8.99691. Structure annealed in 8 s, f = 12.5840. Structure annealed in 8 s, f = 8.55257. Structure annealed in 8 s, f = 12.2652. Structure annealed in 8 s, f = 8.29491. Structure annealed in 8 s, f = 9.37081. Structure annealed in 8 s, f = 9.60247. Structure annealed in 8 s, f = 64.8226. Structure annealed in 8 s, f = 8.57844. Structure annealed in 8 s, f = 41.8200. Structure annealed in 8 s, f = 10.7226. Structure annealed in 8 s, f = 11.3483. Structure annealed in 8 s, f = 9.58438. Structure annealed in 8 s, f = 10.3388. Structure annealed in 8 s, f = 8.63169. Structure annealed in 8 s, f = 9.98598. Structure annealed in 8 s, f = 8.83052. Structure annealed in 8 s, f = 44.0076. Structure annealed in 8 s, f = 7.69007. Structure annealed in 8 s, f = 8.33381. Structure annealed in 8 s, f = 11.1132. Structure annealed in 8 s, f = 49.2811. Structure annealed in 8 s, f = 19.0315. Structure annealed in 8 s, f = 41.8022. Structure annealed in 8 s, f = 9.34432. 100 structures finished in 25 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 7.38 135 0.0102 0.35 14 13.2 0.64 2 0.9738 6.69 0 0.7050 4.54 2 7.41 122 0.0096 0.26 14 13.4 0.64 2 0.9809 6.67 0 0.6483 3.91 3 7.42 139 0.0095 0.24 13 13.9 0.64 1 0.8535 5.85 0 0.6601 4.58 4 7.55 145 0.0100 0.23 14 13.5 0.64 2 1.0476 7.48 0 0.6565 4.49 5 7.69 135 0.0111 0.35 14 13.8 0.64 1 0.9298 6.53 0 0.6474 4.45 6 7.98 137 0.0122 0.36 14 14.5 0.64 2 0.9621 6.42 0 0.5947 3.68 7 8.00 158 0.0113 0.29 15 14.5 0.64 2 1.0062 7.01 0 0.6804 3.62 8 8.05 171 0.0118 0.25 14 14.4 0.64 2 0.9249 6.00 0 0.6569 3.82 9 8.07 140 0.0126 0.46 14 13.5 0.64 2 0.9505 5.90 0 0.6370 4.42 10 8.15 115 0.0094 0.26 17 16.9 0.64 0 0.6846 4.54 0 0.6837 4.41 11 8.21 155 0.0116 0.23 14 15.0 0.64 2 1.0588 6.31 0 0.7294 4.14 12 8.23 135 0.0094 0.25 19 16.4 0.64 0 0.6640 4.56 0 0.5475 3.78 13 8.30 108 0.0095 0.27 16 13.7 0.64 2 1.0921 6.56 3 1.7431 14.72 14 8.33 147 0.0125 0.35 15 14.7 0.64 1 0.9615 6.57 1 0.7771 5.35 15 8.49 144 0.0123 0.47 16 15.0 0.64 2 1.0448 6.55 0 0.6314 3.66 16 8.51 135 0.0098 0.29 14 13.8 0.64 2 1.1197 6.70 3 1.7254 14.96 17 8.54 128 0.0111 0.33 16 14.1 0.64 2 1.0994 6.29 3 1.7489 14.76 18 8.55 145 0.0112 0.39 16 16.6 0.64 1 0.8803 6.29 0 0.5539 3.60 19 8.56 128 0.0108 0.26 15 14.4 0.64 2 1.0014 5.93 3 1.7455 14.16 20 8.57 142 0.0114 0.30 16 15.8 0.64 1 0.9394 6.08 0 0.6301 3.49 Ave 8.10 138 0.0109 0.31 15 14.6 0.64 2 0.9588 6.25 1 0.8701 6.23 +/- 0.40 14 0.0011 0.07 1 1.1 0.00 1 0.1173 0.68 1 0.4383 4.24 Min 7.38 108 0.0094 0.23 13 13.2 0.64 0 0.6640 4.54 0 0.5475 3.49 Max 8.57 171 0.0126 0.47 19 16.9 0.64 2 1.1197 7.48 3 1.7489 14.96 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.943 +/- 0.011 (0.918..0.955, best in conformer 20) Q = rms(Dcalc-Dobs)/rms(Dobs): 33.219 +/- 2.869 % (30.042..39.776) Q normalized by tensor : 24.705 +/- 2.089 % (21.926..29.512) Alignment tensor magnitude : 9.126 +/- 0.154 Hz (8.909..9.411, best 9.267; input 9.000) Alignment tensor rhombicity : 0.416 +/- 0.019 (0.386..0.449, best 0.428; input 0.415) Orientation 2: Correlation coefficient : 0.943 +/- 0.015 (0.907..0.955, best in conformer 12) Q = rms(Dcalc-Dobs)/rms(Dobs): 33.047 +/- 3.852 % (29.756..42.533) Q normalized by tensor : 23.740 +/- 3.815 % (20.744..33.396) Alignment tensor magnitude : -8.682 +/- 0.344 Hz (-7.875..-9.045, best -8.947; input -8.747) Alignment tensor rhombicity : 0.445 +/- 0.017 (0.410..0.487, best 0.424; input 0.448) Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 34 s =================== NOE assignment cycle 5 =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. 1501 of 1501 peaks, 1501 of 1501 assignments selected. Volume of 1501 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 1501 peaks. Distance bounds: All : 1501 100.0% Intraresidue, |i-j|=0 : 511 34.0% Sequential, |i-j|=1 : 454 30.2% Short-range, |i-j|<=1 : 965 64.3% Medium-range, 1<|i-j|<5: 62 4.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 191 12.7% Limit 3.00-3.99 A : 606 40.4% Limit 4.00-4.99 A : 617 41.1% Limit 5.00-5.99 A : 85 5.7% Limit 6.00- A : 1 0.1% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. 4839 of 6340 peaks, 4839 of 6340 assignments selected. Volume of 4839 peaks set. Calibration constant for peak list 2: 1.58E+07 Upper limit set for 4839 peaks. Distance bounds: All : 4839 100.0% Intraresidue, |i-j|=0 : 2523 52.1% Sequential, |i-j|=1 : 312 6.4% Short-range, |i-j|<=1 : 2835 58.6% Medium-range, 1<|i-j|<5: 87 1.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 938 19.4% Limit 3.00-3.99 A : 1716 35.5% Limit 4.00-4.99 A : 1587 32.8% Limit 5.00-5.99 A : 565 11.7% Limit 6.00- A : 26 0.5% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. 303 of 6643 peaks, 303 of 6643 assignments selected. Volume of 303 peaks set. Calibration constant for peak list 3: 7.63E+06 Upper limit set for 303 peaks. Distance bounds: All : 303 100.0% Intraresidue, |i-j|=0 : 103 34.0% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 103 34.0% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 58 19.1% Limit 3.00-3.99 A : 110 36.3% Limit 4.00-4.99 A : 125 41.3% Limit 5.00-5.99 A : 8 2.6% Limit 6.00- A : 0 0.0% 6643 of 6643 peaks, 6643 of 6643 assignments selected. 0 of 6643 peaks, 0 of 6643 assignments selected. Assignment of 6643 peaks deleted. 6643 of 6643 peaks, 6643 of 6643 assignments selected. Distance restraint file "cycle4.upl" read, 3060 upper limits, 4357 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5201 upper limits, 5201 assignments. 5966 upper limits added, 53/33 at lower/upper bound, average 4.08 A. 2266 duplicate distance restraints deleted. 736 distance restraints deleted. Distance restraint file "cycle5.upl" written, 2964 upper limits, 3942 assignments. Distance bounds: All : 2964 100.0% Intraresidue, |i-j|=0 : 605 20.4% Sequential, |i-j|=1 : 670 22.6% Short-range, |i-j|<=1 : 1275 43.0% Medium-range, 1<|i-j|<5: 470 15.9% Long-range, |i-j|>=5 : 1219 41.1% Limit -2.99 A : 167 5.6% Limit 3.00-3.99 A : 902 30.4% Limit 4.00-4.99 A : 1318 44.5% Limit 5.00-5.99 A : 542 18.3% Limit 6.00- A : 33 1.1% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Distance restraint file "cycle5.upl" read, 2964 upper limits, 3942 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 3 stereospecific assignments added. 2 stereospecific assignments added. 3 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "cycle.aco" read, 1552 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 8 s, f = 8.08946. Structure annealed in 7 s, f = 6.13475. Structure annealed in 7 s, f = 9.47393. Structure annealed in 7 s, f = 5.98426. Structure annealed in 7 s, f = 6.49962. Structure annealed in 7 s, f = 6.55797. Structure annealed in 7 s, f = 6.41720. Structure annealed in 8 s, f = 5.85214. Structure annealed in 7 s, f = 6.23787. Structure annealed in 7 s, f = 6.54574. Structure annealed in 7 s, f = 6.31440. Structure annealed in 8 s, f = 39.7738. Structure annealed in 8 s, f = 7.92401. Structure annealed in 7 s, f = 7.54062. Structure annealed in 7 s, f = 7.51187. Structure annealed in 8 s, f = 6.98589. Structure annealed in 7 s, f = 7.14081. Structure annealed in 7 s, f = 6.43054. Structure annealed in 8 s, f = 7.49145. Structure annealed in 7 s, f = 7.22825. Structure annealed in 7 s, f = 5.94157. Structure annealed in 7 s, f = 7.90600. Structure annealed in 8 s, f = 6.10313. Structure annealed in 8 s, f = 31.8606. Structure annealed in 7 s, f = 5.94165. Structure annealed in 8 s, f = 8.48937. Structure annealed in 7 s, f = 8.11054. Structure annealed in 8 s, f = 8.76187. Structure annealed in 8 s, f = 38.5331. Structure annealed in 7 s, f = 6.57264. Structure annealed in 7 s, f = 6.42706. Structure annealed in 8 s, f = 6.51272. Structure annealed in 7 s, f = 5.71898. Structure annealed in 7 s, f = 6.14110. Structure annealed in 7 s, f = 38.4245. Structure annealed in 7 s, f = 9.93290. Structure annealed in 7 s, f = 5.95280. Structure annealed in 7 s, f = 39.8398. Structure annealed in 7 s, f = 7.96614. Structure annealed in 7 s, f = 7.38886. Structure annealed in 7 s, f = 7.66264. Structure annealed in 7 s, f = 6.23571. Structure annealed in 7 s, f = 6.23301. Structure annealed in 7 s, f = 5.98640. Structure annealed in 7 s, f = 6.74091. Structure annealed in 7 s, f = 9.72987. Structure annealed in 7 s, f = 8.17276. Structure annealed in 8 s, f = 7.53198. Structure annealed in 7 s, f = 6.22557. Structure annealed in 7 s, f = 7.22815. Structure annealed in 7 s, f = 6.55937. Structure annealed in 7 s, f = 7.00720. Structure annealed in 7 s, f = 5.95740. Structure annealed in 8 s, f = 5.92035. Structure annealed in 7 s, f = 7.03305. Structure annealed in 7 s, f = 6.98613. Structure annealed in 7 s, f = 6.01387. Structure annealed in 7 s, f = 8.58149. Structure annealed in 7 s, f = 6.87069. Structure annealed in 7 s, f = 5.91090. Structure annealed in 8 s, f = 8.50915. Structure annealed in 7 s, f = 6.81017. Structure annealed in 8 s, f = 6.43690. Structure annealed in 7 s, f = 7.36520. Structure annealed in 7 s, f = 9.86050. Structure annealed in 7 s, f = 8.50089. Structure annealed in 7 s, f = 30.7169. Structure annealed in 8 s, f = 39.0219. Structure annealed in 8 s, f = 39.6021. Structure annealed in 7 s, f = 6.26548. Structure annealed in 7 s, f = 7.74683. Structure annealed in 7 s, f = 8.06381. Structure annealed in 7 s, f = 7.11358. Structure annealed in 7 s, f = 5.79831. Structure annealed in 8 s, f = 7.59442. Structure annealed in 7 s, f = 6.90631. Structure annealed in 8 s, f = 7.99161. Structure annealed in 7 s, f = 7.90502. Structure annealed in 8 s, f = 5.92410. Structure annealed in 7 s, f = 6.58818. Structure annealed in 7 s, f = 7.13410. Structure annealed in 7 s, f = 7.68834. Structure annealed in 7 s, f = 7.28767. Structure annealed in 7 s, f = 6.82551. Structure annealed in 7 s, f = 8.32419. Structure annealed in 7 s, f = 6.27173. Structure annealed in 7 s, f = 8.94732. Structure annealed in 8 s, f = 51.7959. Structure annealed in 7 s, f = 7.16779. Structure annealed in 7 s, f = 7.16668. Structure annealed in 7 s, f = 6.05617. Structure annealed in 7 s, f = 5.94008. Structure annealed in 7 s, f = 7.05858. Structure annealed in 7 s, f = 40.3113. Structure annealed in 7 s, f = 10.3931. Structure annealed in 7 s, f = 7.16570. Structure annealed in 7 s, f = 6.78981. Structure annealed in 7 s, f = 5.97221. Structure annealed in 7 s, f = 38.6956. Structure annealed in 7 s, f = 6.11632. 100 structures finished in 24 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 5.75 36 0.0040 0.23 14 10.1 0.65 0 0.2641 1.54 0 0.3647 2.26 2 5.80 35 0.0043 0.25 14 10.4 0.65 0 0.2085 1.35 0 0.4026 2.73 3 5.87 54 0.0047 0.27 14 10.5 0.64 0 0.1343 1.06 0 0.3616 2.52 4 5.92 54 0.0061 0.24 14 10.1 0.65 0 0.5613 3.72 0 0.4781 3.56 5 5.94 55 0.0052 0.25 14 11.1 0.65 0 0.2130 1.42 0 0.3794 2.49 6 5.94 30 0.0046 0.27 14 11.3 0.65 0 0.1538 1.06 0 0.4331 3.07 7 5.95 43 0.0047 0.24 14 11.1 0.65 0 0.2211 1.41 0 0.3821 2.86 8 5.96 47 0.0048 0.23 14 11.5 0.65 0 0.2643 1.56 0 0.3990 2.30 9 5.96 42 0.0050 0.27 14 10.8 0.65 0 0.1594 1.14 0 0.4241 2.91 10 5.96 43 0.0045 0.26 14 10.8 0.65 0 0.1988 1.39 0 0.3887 2.79 11 5.98 46 0.0052 0.24 15 10.7 0.65 0 0.2964 1.82 0 0.4836 3.39 12 5.99 42 0.0044 0.23 16 11.1 0.64 0 0.2434 1.53 0 0.3896 2.53 13 5.99 36 0.0045 0.26 15 10.6 0.64 0 0.1780 1.48 0 0.4156 2.39 14 6.01 51 0.0057 0.29 14 10.8 0.65 0 0.1744 1.17 0 0.4352 2.97 15 6.04 43 0.0050 0.25 14 11.1 0.65 0 0.2224 1.43 0 0.4514 3.09 16 6.06 37 0.0075 0.46 14 10.5 0.65 0 0.1919 1.29 0 0.4096 3.11 17 6.12 60 0.0066 0.26 15 10.3 0.64 0 0.5588 3.75 0 0.4031 2.71 18 6.13 35 0.0055 0.27 15 11.4 0.65 0 0.1573 1.10 0 0.4211 2.36 19 6.17 51 0.0051 0.22 14 11.7 0.64 0 0.2913 1.65 0 0.4313 2.82 20 6.17 49 0.0056 0.24 14 11.6 0.65 0 0.3250 2.01 0 0.3806 2.27 Ave 5.99 44 0.0052 0.26 14 10.9 0.65 0 0.2509 1.64 0 0.4117 2.76 +/- 0.11 8 0.0008 0.05 1 0.5 0.00 0 0.1147 0.74 0 0.0330 0.36 Min 5.75 30 0.0040 0.22 14 10.1 0.64 0 0.1343 1.06 0 0.3616 2.26 Max 6.17 60 0.0075 0.46 16 11.7 0.65 0 0.5613 3.75 0 0.4836 3.56 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.957 +/- 0.002 (0.952..0.961, best in conformer 16) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.243 +/- 0.696 % (27.861..30.779) Q normalized by tensor : 21.831 +/- 0.576 % (20.585..22.867) Alignment tensor magnitude : 9.146 +/- 0.086 Hz (8.984..9.355, best 9.224; input 9.000) Alignment tensor rhombicity : 0.394 +/- 0.016 (0.348..0.421, best 0.401; input 0.415) Orientation 2: Correlation coefficient : 0.959 +/- 0.004 (0.953..0.967, best in conformer 12) Q = rms(Dcalc-Dobs)/rms(Dobs): 28.197 +/- 1.342 % (25.594..30.236) Q normalized by tensor : 19.858 +/- 1.152 % (17.848..22.212) Alignment tensor magnitude : -8.843 +/- 0.138 Hz (-8.544..-9.058, best -8.936; input -8.747) Alignment tensor rhombicity : 0.432 +/- 0.015 (0.401..0.463, best 0.427; input 0.448) Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 33 s =================== NOE assignment cycle 6 =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. 1501 of 1501 peaks, 1501 of 1501 assignments selected. Volume of 1501 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 1501 peaks. Distance bounds: All : 1501 100.0% Intraresidue, |i-j|=0 : 511 34.0% Sequential, |i-j|=1 : 454 30.2% Short-range, |i-j|<=1 : 965 64.3% Medium-range, 1<|i-j|<5: 62 4.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 191 12.7% Limit 3.00-3.99 A : 606 40.4% Limit 4.00-4.99 A : 617 41.1% Limit 5.00-5.99 A : 85 5.7% Limit 6.00- A : 1 0.1% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. 4839 of 6340 peaks, 4839 of 6340 assignments selected. Volume of 4839 peaks set. Calibration constant for peak list 2: 1.58E+07 Upper limit set for 4839 peaks. Distance bounds: All : 4839 100.0% Intraresidue, |i-j|=0 : 2523 52.1% Sequential, |i-j|=1 : 312 6.4% Short-range, |i-j|<=1 : 2835 58.6% Medium-range, 1<|i-j|<5: 87 1.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 938 19.4% Limit 3.00-3.99 A : 1716 35.5% Limit 4.00-4.99 A : 1587 32.8% Limit 5.00-5.99 A : 565 11.7% Limit 6.00- A : 26 0.5% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. 303 of 6643 peaks, 303 of 6643 assignments selected. Volume of 303 peaks set. Calibration constant for peak list 3: 7.63E+06 Upper limit set for 303 peaks. Distance bounds: All : 303 100.0% Intraresidue, |i-j|=0 : 103 34.0% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 103 34.0% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 58 19.1% Limit 3.00-3.99 A : 110 36.3% Limit 4.00-4.99 A : 125 41.3% Limit 5.00-5.99 A : 8 2.6% Limit 6.00- A : 0 0.0% 6643 of 6643 peaks, 6643 of 6643 assignments selected. 0 of 6643 peaks, 0 of 6643 assignments selected. Assignment of 6643 peaks deleted. 6643 of 6643 peaks, 6643 of 6643 assignments selected. Distance restraint file "cycle5.upl" read, 2964 upper limits, 3942 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5201 upper limits, 5201 assignments. 5963 upper limits added, 53/34 at lower/upper bound, average 4.09 A. 2343 duplicate distance restraints deleted. 715 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2905 upper limits, 3745 assignments. Distance bounds: All : 2905 100.0% Intraresidue, |i-j|=0 : 607 20.9% Sequential, |i-j|=1 : 653 22.5% Short-range, |i-j|<=1 : 1260 43.4% Medium-range, 1<|i-j|<5: 459 15.8% Long-range, |i-j|>=5 : 1186 40.8% Limit -2.99 A : 168 5.8% Limit 3.00-3.99 A : 897 30.9% Limit 4.00-4.99 A : 1259 43.3% Limit 5.00-5.99 A : 545 18.8% Limit 6.00- A : 34 1.2% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Distance restraint file "cycle6.upl" read, 2905 upper limits, 3745 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 3 stereospecific assignments added. 2 stereospecific assignments added. 3 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "cycle.aco" read, 1552 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 7 s, f = 6.10450. Structure annealed in 7 s, f = 6.21566. Structure annealed in 7 s, f = 7.05700. Structure annealed in 7 s, f = 5.09736. Structure annealed in 7 s, f = 5.30556. Structure annealed in 7 s, f = 6.81058. Structure annealed in 7 s, f = 6.98329. Structure annealed in 7 s, f = 5.45454. Structure annealed in 7 s, f = 7.03380. Structure annealed in 7 s, f = 6.45865. Structure annealed in 7 s, f = 5.09111. Structure annealed in 7 s, f = 6.58168. Structure annealed in 7 s, f = 5.73435. Structure annealed in 7 s, f = 39.8367. Structure annealed in 7 s, f = 6.96472. Structure annealed in 7 s, f = 5.46882. Structure annealed in 7 s, f = 9.51538. Structure annealed in 7 s, f = 8.30330. Structure annealed in 7 s, f = 6.75641. Structure annealed in 7 s, f = 8.11827. Structure annealed in 7 s, f = 7.36836. Structure annealed in 7 s, f = 7.21500. Structure annealed in 7 s, f = 5.31363. Structure annealed in 7 s, f = 6.42300. Structure annealed in 7 s, f = 6.58671. Structure annealed in 7 s, f = 5.54093. Structure annealed in 7 s, f = 7.44560. Structure annealed in 7 s, f = 41.1745. Structure annealed in 7 s, f = 5.11000. Structure annealed in 7 s, f = 38.6817. Structure annealed in 7 s, f = 7.13345. Structure annealed in 7 s, f = 6.89717. Structure annealed in 7 s, f = 8.18102. Structure annealed in 7 s, f = 38.6292. Structure annealed in 7 s, f = 5.99132. Structure annealed in 7 s, f = 41.1085. Structure annealed in 7 s, f = 6.12053. Structure annealed in 7 s, f = 5.88324. Structure annealed in 7 s, f = 5.99844. Structure annealed in 7 s, f = 5.65197. Structure annealed in 7 s, f = 8.45632. Structure annealed in 7 s, f = 38.8891. Structure annealed in 7 s, f = 5.94864. Structure annealed in 7 s, f = 6.74811. Structure annealed in 7 s, f = 8.27504. Structure annealed in 7 s, f = 7.30327. Structure annealed in 7 s, f = 7.42490. Structure annealed in 7 s, f = 6.06500. Structure annealed in 7 s, f = 5.22571. Structure annealed in 7 s, f = 6.05955. Structure annealed in 7 s, f = 5.28031. Structure annealed in 7 s, f = 7.43130. Structure annealed in 7 s, f = 5.53678. Structure annealed in 7 s, f = 6.77004. Structure annealed in 7 s, f = 5.12596. Structure annealed in 7 s, f = 5.16569. Structure annealed in 7 s, f = 7.63550. Structure annealed in 7 s, f = 5.81739. Structure annealed in 7 s, f = 5.42508. Structure annealed in 7 s, f = 6.07618. Structure annealed in 7 s, f = 8.60767. Structure annealed in 7 s, f = 56.0831. Structure annealed in 7 s, f = 5.69687. Structure annealed in 7 s, f = 6.09366. Structure annealed in 7 s, f = 8.25557. Structure annealed in 7 s, f = 5.61458. Structure annealed in 7 s, f = 8.79055. Structure annealed in 7 s, f = 5.99956. Structure annealed in 7 s, f = 6.92423. Structure annealed in 7 s, f = 6.59811. Structure annealed in 7 s, f = 7.69653. Structure annealed in 7 s, f = 6.42551. Structure annealed in 7 s, f = 7.81255. Structure annealed in 7 s, f = 8.48238. Structure annealed in 7 s, f = 6.08558. Structure annealed in 7 s, f = 7.12093. Structure annealed in 7 s, f = 39.7750. Structure annealed in 7 s, f = 5.51732. Structure annealed in 7 s, f = 6.08261. Structure annealed in 7 s, f = 5.16661. Structure annealed in 7 s, f = 6.90436. Structure annealed in 7 s, f = 5.13624. Structure annealed in 7 s, f = 6.63950. Structure annealed in 7 s, f = 6.83080. Structure annealed in 7 s, f = 7.03783. Structure annealed in 7 s, f = 9.72223. Structure annealed in 7 s, f = 5.91331. Structure annealed in 7 s, f = 6.18743. Structure annealed in 7 s, f = 7.90953. Structure annealed in 7 s, f = 5.25660. Structure annealed in 7 s, f = 5.16770. Structure annealed in 7 s, f = 7.20231. Structure annealed in 7 s, f = 8.01512. Structure annealed in 7 s, f = 39.9897. Structure annealed in 7 s, f = 40.8691. Structure annealed in 7 s, f = 5.38179. Structure annealed in 7 s, f = 7.21593. Structure annealed in 7 s, f = 5.83129. Structure annealed in 7 s, f = 5.50802. Structure annealed in 7 s, f = 5.77125. 100 structures finished in 24 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 5.13 10 0.0016 0.07 13 8.2 0.65 0 0.1112 0.79 0 0.2311 1.48 2 5.13 20 0.0022 0.07 13 8.1 0.65 0 0.2070 1.31 0 0.2618 1.66 3 5.14 22 0.0021 0.07 13 8.2 0.65 0 0.1718 1.26 0 0.2580 1.39 4 5.16 15 0.0017 0.07 13 8.1 0.65 0 0.1313 0.98 0 0.2403 1.73 5 5.17 23 0.0023 0.08 13 8.5 0.65 0 0.1687 0.93 0 0.2579 2.03 6 5.19 13 0.0015 0.06 13 8.7 0.65 0 0.0914 0.72 0 0.2438 1.52 7 5.20 30 0.0025 0.09 13 8.6 0.65 0 0.1679 1.23 0 0.2567 2.14 8 5.21 20 0.0032 0.21 13 8.1 0.65 0 0.1939 1.46 0 0.2734 1.63 9 5.22 17 0.0025 0.12 13 8.4 0.65 0 0.1176 0.90 0 0.2204 1.60 10 5.25 20 0.0022 0.09 13 9.0 0.65 0 0.1039 0.69 0 0.2259 1.69 11 5.27 20 0.0021 0.08 14 8.8 0.65 0 0.1549 1.11 0 0.2427 1.74 12 5.32 28 0.0032 0.14 13 9.0 0.65 0 0.1082 0.67 0 0.2800 1.86 13 5.33 21 0.0029 0.14 13 8.9 0.65 0 0.0981 0.68 0 0.3733 1.90 14 5.40 21 0.0037 0.25 14 8.7 0.65 0 0.1626 1.14 0 0.2409 1.61 15 5.43 15 0.0038 0.25 13 8.9 0.65 0 0.1026 0.76 0 0.2561 1.75 16 5.47 31 0.0043 0.30 14 9.0 0.65 0 0.1307 0.94 0 0.2486 1.82 17 5.49 25 0.0034 0.18 13 9.6 0.65 0 0.1877 1.44 0 0.2882 2.33 18 5.52 31 0.0055 0.31 13 8.8 0.65 0 0.2228 1.34 0 0.2268 1.68 19 5.54 19 0.0044 0.31 14 9.6 0.65 0 0.1501 0.96 0 0.2773 1.49 20 5.55 16 0.0026 0.12 14 10.0 0.65 0 0.1259 0.93 0 0.2408 1.36 Ave 5.31 21 0.0029 0.15 13 8.8 0.65 0 0.1454 1.01 0 0.2572 1.72 +/- 0.14 6 0.0010 0.09 0 0.5 0.00 0 0.0380 0.25 0 0.0323 0.24 Min 5.13 10 0.0015 0.06 13 8.1 0.65 0 0.0914 0.67 0 0.2204 1.36 Max 5.55 31 0.0055 0.31 14 10.0 0.65 0 0.2228 1.46 0 0.3733 2.33 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.963 +/- 0.002 (0.960..0.966, best in conformer 14) Q = rms(Dcalc-Dobs)/rms(Dobs): 27.462 +/- 0.673 % (26.404..29.138) Q normalized by tensor : 20.363 +/- 0.735 % (19.538..22.085) Alignment tensor magnitude : 9.199 +/- 0.125 Hz (8.967..9.364, best 9.252; input 9.000) Alignment tensor rhombicity : 0.399 +/- 0.014 (0.364..0.420, best 0.384; input 0.415) Orientation 2: Correlation coefficient : 0.960 +/- 0.002 (0.957..0.963, best in conformer 10) Q = rms(Dcalc-Dobs)/rms(Dobs): 28.095 +/- 0.526 % (27.148..28.961) Q normalized by tensor : 19.960 +/- 0.475 % (18.945..20.824) Alignment tensor magnitude : -8.739 +/- 0.126 Hz (-8.474..-8.931, best -8.931; input -8.747) Alignment tensor rhombicity : 0.441 +/- 0.020 (0.393..0.466, best 0.427; input 0.448) Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 32 s =================== NOE assignment cycle 7 =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. 1501 of 1501 peaks, 1501 of 1501 assignments selected. Volume of 1501 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 1501 peaks. Distance bounds: All : 1501 100.0% Intraresidue, |i-j|=0 : 511 34.0% Sequential, |i-j|=1 : 454 30.2% Short-range, |i-j|<=1 : 965 64.3% Medium-range, 1<|i-j|<5: 62 4.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 191 12.7% Limit 3.00-3.99 A : 606 40.4% Limit 4.00-4.99 A : 617 41.1% Limit 5.00-5.99 A : 85 5.7% Limit 6.00- A : 1 0.1% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1358. *** WARNING: Inconsistent heavy atom assignment for peak 1362. *** WARNING: Inconsistent heavy atom assignment for peak 1363. *** WARNING: Inconsistent heavy atom assignment for peak 1365. *** WARNING: Inconsistent heavy atom assignment for peak 1366. *** WARNING: Inconsistent heavy atom assignment for peak 1367. *** WARNING: Inconsistent heavy atom assignment for peak 1370. *** WARNING: Inconsistent heavy atom assignment for peak 1371. *** WARNING: Inconsistent heavy atom assignment for peak 1722. *** WARNING: Inconsistent heavy atom assignment for peak 1723. *** WARNING: Inconsistent heavy atom assignment for peak 1726. *** WARNING: Inconsistent heavy atom assignment for peak 1727. *** WARNING: Inconsistent heavy atom assignment for peak 1728. *** WARNING: Inconsistent heavy atom assignment for peak 1729. *** WARNING: Inconsistent heavy atom assignment for peak 1730. *** WARNING: Inconsistent heavy atom assignment for peak 1731. *** WARNING: Inconsistent heavy atom assignment for peak 1734. *** WARNING: Inconsistent heavy atom assignment for peak 1735. *** WARNING: Inconsistent heavy atom assignment for peak 1770. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1775. *** WARNING: Inconsistent heavy atom assignment for peak 1776. *** WARNING: Inconsistent heavy atom assignment for peak 1777. *** WARNING: Inconsistent heavy atom assignment for peak 1778. *** WARNING: Inconsistent heavy atom assignment for peak 1779. *** WARNING: Inconsistent heavy atom assignment for peak 1782. *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 2620. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2623. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2627. *** WARNING: Inconsistent heavy atom assignment for peak 2628. *** WARNING: Inconsistent heavy atom assignment for peak 2629. *** WARNING: Inconsistent heavy atom assignment for peak 2630. *** WARNING: Inconsistent heavy atom assignment for peak 2631. *** WARNING: Inconsistent heavy atom assignment for peak 2634. *** WARNING: Inconsistent heavy atom assignment for peak 2635. *** WARNING: Inconsistent heavy atom assignment for peak 3096. *** WARNING: Inconsistent heavy atom assignment for peak 3097. *** WARNING: Inconsistent heavy atom assignment for peak 3100. *** WARNING: Inconsistent heavy atom assignment for peak 3101. *** WARNING: Inconsistent heavy atom assignment for peak 3102. *** WARNING: Inconsistent heavy atom assignment for peak 3104. *** WARNING: Inconsistent heavy atom assignment for peak 3105. *** WARNING: Inconsistent heavy atom assignment for peak 3108. *** WARNING: Inconsistent heavy atom assignment for peak 3109. *** WARNING: Inconsistent heavy atom assignment for peak 3520. *** WARNING: Inconsistent heavy atom assignment for peak 3521. *** WARNING: Inconsistent heavy atom assignment for peak 3524. *** WARNING: Inconsistent heavy atom assignment for peak 3525. *** WARNING: Inconsistent heavy atom assignment for peak 3526. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3528. *** WARNING: Inconsistent heavy atom assignment for peak 3529. *** WARNING: Inconsistent heavy atom assignment for peak 3532. *** WARNING: Inconsistent heavy atom assignment for peak 3533. *** WARNING: Inconsistent heavy atom assignment for peak 3710. *** WARNING: Inconsistent heavy atom assignment for peak 3711. *** WARNING: Inconsistent heavy atom assignment for peak 3713. *** WARNING: Inconsistent heavy atom assignment for peak 3714. *** WARNING: Inconsistent heavy atom assignment for peak 3715. *** WARNING: Inconsistent heavy atom assignment for peak 3718. *** WARNING: Inconsistent heavy atom assignment for peak 3719. *** WARNING: Inconsistent heavy atom assignment for peak 4004. *** WARNING: Inconsistent heavy atom assignment for peak 4005. *** WARNING: Inconsistent heavy atom assignment for peak 4006. *** WARNING: Inconsistent heavy atom assignment for peak 4007. *** WARNING: Inconsistent heavy atom assignment for peak 4008. *** WARNING: Inconsistent heavy atom assignment for peak 4009. *** WARNING: Inconsistent heavy atom assignment for peak 4012. *** WARNING: Inconsistent heavy atom assignment for peak 4013. *** WARNING: Inconsistent heavy atom assignment for peak 4058. *** WARNING: Inconsistent heavy atom assignment for peak 4293. *** WARNING: Inconsistent heavy atom assignment for peak 4403. *** WARNING: Inconsistent heavy atom assignment for peak 4678. *** WARNING: Inconsistent heavy atom assignment for peak 4682. *** WARNING: Inconsistent heavy atom assignment for peak 4683. *** WARNING: Inconsistent heavy atom assignment for peak 5147. *** WARNING: Inconsistent heavy atom assignment for peak 5148. *** WARNING: Inconsistent heavy atom assignment for peak 5149. *** WARNING: Inconsistent heavy atom assignment for peak 5150. *** WARNING: Inconsistent heavy atom assignment for peak 5151. *** WARNING: Inconsistent heavy atom assignment for peak 5152. *** WARNING: Inconsistent heavy atom assignment for peak 5155. *** WARNING: Inconsistent heavy atom assignment for peak 5156. *** WARNING: Inconsistent heavy atom assignment for peak 5157. *** WARNING: Inconsistent heavy atom assignment for peak 5158. *** WARNING: Inconsistent heavy atom assignment for peak 5159. *** WARNING: Inconsistent heavy atom assignment for peak 5160. *** WARNING: Inconsistent heavy atom assignment for peak 5161. *** WARNING: Inconsistent heavy atom assignment for peak 5162. *** WARNING: Inconsistent heavy atom assignment for peak 5176. *** WARNING: Inconsistent heavy atom assignment for peak 5177. *** WARNING: Inconsistent heavy atom assignment for peak 5178. *** WARNING: Inconsistent heavy atom assignment for peak 5185. *** WARNING: Inconsistent heavy atom assignment for peak 5186. *** WARNING: Inconsistent heavy atom assignment for peak 5187. *** WARNING: Inconsistent heavy atom assignment for peak 5203. *** WARNING: Inconsistent heavy atom assignment for peak 5204. *** WARNING: Inconsistent heavy atom assignment for peak 5205. *** WARNING: Inconsistent heavy atom assignment for peak 5206. *** WARNING: Inconsistent heavy atom assignment for peak 5207. *** WARNING: Inconsistent heavy atom assignment for peak 5208. *** WARNING: Inconsistent heavy atom assignment for peak 5209. *** WARNING: Inconsistent heavy atom assignment for peak 5210. *** WARNING: Inconsistent heavy atom assignment for peak 5211. *** WARNING: Inconsistent heavy atom assignment for peak 5212. *** WARNING: Inconsistent heavy atom assignment for peak 5213. *** WARNING: Inconsistent heavy atom assignment for peak 5214. *** WARNING: Inconsistent heavy atom assignment for peak 5215. *** WARNING: Inconsistent heavy atom assignment for peak 5216. *** WARNING: Inconsistent heavy atom assignment for peak 5829. *** WARNING: Inconsistent heavy atom assignment for peak 5830. *** WARNING: Inconsistent heavy atom assignment for peak 5831. *** WARNING: Inconsistent heavy atom assignment for peak 5832. *** WARNING: Inconsistent heavy atom assignment for peak 5833. *** WARNING: Inconsistent heavy atom assignment for peak 5834. *** WARNING: Inconsistent heavy atom assignment for peak 5835. *** WARNING: Inconsistent heavy atom assignment for peak 5846. *** WARNING: Inconsistent heavy atom assignment for peak 5847. *** WARNING: Inconsistent heavy atom assignment for peak 5849. *** WARNING: Inconsistent heavy atom assignment for peak 5850. *** WARNING: Inconsistent heavy atom assignment for peak 5851. *** WARNING: Inconsistent heavy atom assignment for peak 5852. *** WARNING: Inconsistent heavy atom assignment for peak 6229. *** WARNING: Inconsistent heavy atom assignment for peak 6230. *** WARNING: Inconsistent heavy atom assignment for peak 6231. *** WARNING: Inconsistent heavy atom assignment for peak 6232. *** WARNING: Inconsistent heavy atom assignment for peak 6239. *** WARNING: Inconsistent heavy atom assignment for peak 6240. *** WARNING: Inconsistent heavy atom assignment for peak 6592. *** WARNING: Inconsistent heavy atom assignment for peak 6599. *** WARNING: Inconsistent heavy atom assignment for peak 6607. *** WARNING: Inconsistent heavy atom assignment for peak 6701. *** WARNING: Inconsistent heavy atom assignment for peak 6702. *** WARNING: Inconsistent heavy atom assignment for peak 6703. *** WARNING: Inconsistent heavy atom assignment for peak 6704. *** WARNING: Inconsistent heavy atom assignment for peak 6705. *** WARNING: Inconsistent heavy atom assignment for peak 6706. *** WARNING: Inconsistent heavy atom assignment for peak 6707. *** WARNING: Inconsistent heavy atom assignment for peak 6708. *** WARNING: Inconsistent heavy atom assignment for peak 6722. *** WARNING: Inconsistent heavy atom assignment for peak 6723. *** WARNING: Inconsistent heavy atom assignment for peak 6724. *** WARNING: Inconsistent heavy atom assignment for peak 6963. *** WARNING: Inconsistent heavy atom assignment for peak 6964. *** WARNING: Inconsistent heavy atom assignment for peak 6971. *** WARNING: Inconsistent heavy atom assignment for peak 6972. *** WARNING: Inconsistent heavy atom assignment for peak 6974. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 7037. *** WARNING: Inconsistent heavy atom assignment for peak 7064. *** WARNING: Inconsistent heavy atom assignment for peak 7129. Peak list "cnoeabs.peaks" read, 4839 peaks, 2922 assignments. 4839 of 6340 peaks, 4839 of 6340 assignments selected. Volume of 4839 peaks set. Calibration constant for peak list 2: 1.58E+07 Upper limit set for 4839 peaks. Distance bounds: All : 4839 100.0% Intraresidue, |i-j|=0 : 2523 52.1% Sequential, |i-j|=1 : 312 6.4% Short-range, |i-j|<=1 : 2835 58.6% Medium-range, 1<|i-j|<5: 87 1.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 938 19.4% Limit 3.00-3.99 A : 1716 35.5% Limit 4.00-4.99 A : 1587 32.8% Limit 5.00-5.99 A : 565 11.7% Limit 6.00- A : 26 0.5% Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "aronoe.peaks" read, 303 peaks, 103 assignments. 303 of 6643 peaks, 303 of 6643 assignments selected. Volume of 303 peaks set. Calibration constant for peak list 3: 7.63E+06 Upper limit set for 303 peaks. Distance bounds: All : 303 100.0% Intraresidue, |i-j|=0 : 103 34.0% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 103 34.0% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 58 19.1% Limit 3.00-3.99 A : 110 36.3% Limit 4.00-4.99 A : 125 41.3% Limit 5.00-5.99 A : 8 2.6% Limit 6.00- A : 0 0.0% 6643 of 6643 peaks, 6643 of 6643 assignments selected. 0 of 6643 peaks, 0 of 6643 assignments selected. Assignment of 6643 peaks deleted. 6643 of 6643 peaks, 6643 of 6643 assignments selected. Distance restraint file "cycle6.upl" read, 2905 upper limits, 3745 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5201 upper limits, 5201 assignments. 1501 of 6643 peaks, 1646 of 9130 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1501 peaks, 1624 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1501 peaks, 1027 assignments. 4839 of 6643 peaks, 7114 of 9130 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 4839 peaks, 7063 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 4839 peaks, 2922 assignments. 303 of 6643 peaks, 370 of 9130 assignments selected. Peak list "aronoe-cycle7.peaks" written, 303 peaks, 366 assignments. Peak list "aronoe-cycle7-ref.peaks" written, 303 peaks, 103 assignments. 5957 upper limits added, 54/35 at lower/upper bound, average 4.09 A. 2355 duplicate distance restraints deleted. 608 ambiguous distance restraints replaced by 997 unambiguous ones. 1143 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2848 upper limits, 2848 assignments. Distance bounds: All : 2848 100.0% Intraresidue, |i-j|=0 : 562 19.7% Sequential, |i-j|=1 : 641 22.5% Short-range, |i-j|<=1 : 1203 42.2% Medium-range, 1<|i-j|<5: 458 16.1% Long-range, |i-j|>=5 : 1187 41.7% Limit -2.99 A : 133 4.7% Limit 3.00-3.99 A : 812 28.5% Limit 4.00-4.99 A : 1145 40.2% Limit 5.00-5.99 A : 647 22.7% Limit 6.00- A : 110 3.9% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. Distance restraint file "cycle7.upl" read, 2848 upper limits, 2848 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 3 stereospecific assignments added. 2 stereospecific assignments added. 3 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "cycle.aco" read, 1552 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 7 s, f = 6.19706. Structure annealed in 7 s, f = 7.37943. Structure annealed in 7 s, f = 8.73318. Structure annealed in 7 s, f = 5.67165. Structure annealed in 7 s, f = 5.47670. Structure annealed in 7 s, f = 41.7677. Structure annealed in 7 s, f = 7.75947. Structure annealed in 7 s, f = 7.52168. Structure annealed in 7 s, f = 5.75391. Structure annealed in 7 s, f = 6.05319. Structure annealed in 7 s, f = 6.28661. Structure annealed in 7 s, f = 6.04288. Structure annealed in 7 s, f = 8.33952. Structure annealed in 7 s, f = 5.64248. Structure annealed in 7 s, f = 6.02519. Structure annealed in 7 s, f = 5.29350. Structure annealed in 7 s, f = 7.04864. Structure annealed in 7 s, f = 4.83512. Structure annealed in 7 s, f = 5.94320. Structure annealed in 7 s, f = 5.65818. Structure annealed in 7 s, f = 5.45550. Structure annealed in 7 s, f = 6.79429. Structure annealed in 7 s, f = 6.79217. Structure annealed in 7 s, f = 7.80350. Structure annealed in 7 s, f = 7.21729. Structure annealed in 7 s, f = 5.28217. Structure annealed in 7 s, f = 5.30386. Structure annealed in 7 s, f = 41.8299. Structure annealed in 7 s, f = 6.61784. Structure annealed in 7 s, f = 5.00579. Structure annealed in 7 s, f = 5.03535. Structure annealed in 7 s, f = 5.12802. Structure annealed in 7 s, f = 7.48556. Structure annealed in 7 s, f = 41.2393. Structure annealed in 7 s, f = 5.73274. Structure annealed in 7 s, f = 6.91225. Structure annealed in 7 s, f = 5.58134. Structure annealed in 7 s, f = 5.91586. Structure annealed in 7 s, f = 6.84416. Structure annealed in 7 s, f = 5.91739. Structure annealed in 7 s, f = 6.96122. Structure annealed in 7 s, f = 6.50207. Structure annealed in 7 s, f = 6.11478. Structure annealed in 7 s, f = 5.42406. Structure annealed in 7 s, f = 5.48832. Structure annealed in 7 s, f = 6.53217. Structure annealed in 7 s, f = 6.27943. Structure annealed in 7 s, f = 43.7529. Structure annealed in 7 s, f = 6.59778. Structure annealed in 7 s, f = 5.42286. Structure annealed in 7 s, f = 6.02374. Structure annealed in 7 s, f = 5.33885. Structure annealed in 7 s, f = 41.5749. Structure annealed in 7 s, f = 4.87673. Structure annealed in 7 s, f = 7.55363. Structure annealed in 7 s, f = 5.25567. Structure annealed in 7 s, f = 5.40477. Structure annealed in 7 s, f = 8.05972. Structure annealed in 7 s, f = 4.97576. Structure annealed in 7 s, f = 5.66522. Structure annealed in 7 s, f = 5.31821. Structure annealed in 7 s, f = 5.81768. Structure annealed in 7 s, f = 7.18747. Structure annealed in 7 s, f = 7.51360. Structure annealed in 7 s, f = 5.02741. Structure annealed in 7 s, f = 43.9534. Structure annealed in 7 s, f = 4.90590. Structure annealed in 7 s, f = 6.13976. Structure annealed in 7 s, f = 7.23492. Structure annealed in 7 s, f = 6.22424. Structure annealed in 7 s, f = 8.40755. Structure annealed in 7 s, f = 5.46900. Structure annealed in 7 s, f = 41.4380. Structure annealed in 7 s, f = 7.31482. Structure annealed in 7 s, f = 6.40819. Structure annealed in 7 s, f = 5.84980. Structure annealed in 7 s, f = 7.25073. Structure annealed in 7 s, f = 11.1294. Structure annealed in 7 s, f = 6.28339. Structure annealed in 7 s, f = 179.883. Structure annealed in 7 s, f = 6.59937. Structure annealed in 7 s, f = 5.23836. Structure annealed in 7 s, f = 6.26200. Structure annealed in 7 s, f = 5.95360. Structure annealed in 7 s, f = 8.04978. Structure annealed in 7 s, f = 42.9415. Structure annealed in 7 s, f = 5.42766. Structure annealed in 7 s, f = 7.64796. Structure annealed in 7 s, f = 4.95425. Structure annealed in 7 s, f = 6.16875. Structure annealed in 7 s, f = 5.54112. Structure annealed in 7 s, f = 6.28332. Structure annealed in 7 s, f = 4.92073. Structure annealed in 7 s, f = 6.68359. Structure annealed in 7 s, f = 7.91326. Structure annealed in 7 s, f = 4.89800. Structure annealed in 7 s, f = 5.70097. Structure annealed in 7 s, f = 7.86093. Structure annealed in 7 s, f = 5.32001. Structure annealed in 7 s, f = 6.18806. 100 structures finished in 22 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 4.88 13 0.0020 0.08 12 7.4 0.65 0 0.1316 0.98 0 0.1936 1.49 2 4.91 10 0.0020 0.10 13 7.4 0.65 0 0.1229 0.91 0 0.1612 1.06 3 4.92 12 0.0021 0.09 12 7.7 0.65 0 0.1119 0.80 0 0.2040 1.29 4 4.95 11 0.0029 0.16 12 7.4 0.65 0 0.1460 1.11 0 0.1576 1.00 5 4.95 19 0.0025 0.08 13 7.6 0.65 0 0.1211 0.71 0 0.3267 2.55 6 4.98 11 0.0022 0.10 12 7.7 0.65 0 0.1209 0.91 0 0.1754 0.94 7 4.98 16 0.0028 0.11 13 7.6 0.65 0 0.1295 1.00 0 0.1442 0.91 8 5.04 19 0.0037 0.15 12 8.2 0.65 0 0.1206 0.68 0 0.1634 0.79 9 5.05 25 0.0039 0.13 13 7.8 0.65 0 0.1176 0.77 0 0.2149 1.54 10 5.06 20 0.0030 0.12 13 8.4 0.65 0 0.0799 0.59 0 0.2087 1.32 11 5.19 13 0.0057 0.33 13 8.1 0.65 0 0.0801 0.57 0 0.1680 1.23 12 5.25 31 0.0058 0.23 13 8.3 0.65 0 0.1510 1.07 0 0.3360 2.75 13 5.27 27 0.0053 0.22 13 8.4 0.65 0 0.1376 0.81 0 0.1839 1.36 14 5.30 38 0.0057 0.18 13 8.4 0.65 0 0.1629 1.00 0 0.2264 1.34 15 5.31 30 0.0049 0.22 13 8.8 0.65 0 0.1695 1.20 0 0.1912 1.14 16 5.31 22 0.0078 0.42 12 8.1 0.65 0 0.1342 1.01 0 0.1577 1.28 17 5.32 39 0.0057 0.18 13 8.5 0.65 0 0.1445 0.98 0 0.2293 1.15 18 5.35 29 0.0056 0.26 13 8.5 0.65 0 0.1498 0.76 0 0.2089 1.27 19 5.37 36 0.0068 0.37 13 8.5 0.65 0 0.1297 0.81 0 0.1160 0.88 20 5.42 37 0.0060 0.23 13 8.9 0.65 0 0.1607 1.13 0 0.2150 1.24 Ave 5.14 23 0.0043 0.19 13 8.1 0.65 0 0.1311 0.89 0 0.1991 1.33 +/- 0.18 10 0.0018 0.10 0 0.5 0.00 0 0.0232 0.18 0 0.0526 0.48 Min 4.88 10 0.0020 0.08 12 7.4 0.65 0 0.0799 0.57 0 0.1160 0.79 Max 5.42 39 0.0078 0.42 13 8.9 0.65 0 0.1695 1.20 0 0.3360 2.75 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.964 +/- 0.002 (0.961..0.967, best in conformer 19) Q = rms(Dcalc-Dobs)/rms(Dobs): 27.108 +/- 0.552 % (26.050..28.176) Q normalized by tensor : 19.914 +/- 0.491 % (19.221..21.239) Alignment tensor magnitude : 9.278 +/- 0.148 Hz (9.018..9.515, best 9.175; input 9.000) Alignment tensor rhombicity : 0.401 +/- 0.013 (0.375..0.426, best 0.425; input 0.415) Orientation 2: Correlation coefficient : 0.958 +/- 0.002 (0.955..0.963, best in conformer 10) Q = rms(Dcalc-Dobs)/rms(Dobs): 28.608 +/- 0.737 % (26.838..29.705) Q normalized by tensor : 20.573 +/- 0.751 % (18.982..21.918) Alignment tensor magnitude : -8.620 +/- 0.155 Hz (-8.362..-8.889, best -8.827; input -8.747) Alignment tensor rhombicity : 0.447 +/- 0.014 (0.420..0.470, best 0.420; input 0.448) Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 32 s =================== Final structure calculation =================== Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2848 upper limits, 2848 assignments. Chemical shift list "noec_sw.prot" read, 911 chemical shifts. Peak list "nnoeabs.peaks" read, 1501 peaks, 1027 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 14 ASN HB2 HB3 1.4266 20 -------------------- as input 16 ILE HG12 HG13 0.7920 20 -------------------- as input 17 PHE HB2 HB3 0.5875 20 ******************** swapped 18 VAL QG1 QG2 64.5651 20 -------------------- as input 19 GLN HB2 HB3 1.3087 20 ******************** swapped 20 GLY HA2 HA3 1.1282 20 -------------------- as input 21 LEU HB2 HB3 4.5566 20 -------------------- as input 21 LEU QD1 QD2 36.2772 20 -------------------- as input 22 GLY HA2 HA3 0.3770 20 -------------------- as input 25 VAL QG1 QG2 39.7308 20 -------------------- as input 27 ILE HG12 HG13 1.8680 20 ******************** swapped 28 GLU HB2 HB3 1.8292 20 -------------------- as input 28 GLU HG2 HG3 0.6932 20 -------------------- as input 30 VAL QG1 QG2 26.9698 20 -------------------- as input 32 ASP HB2 HB3 2.0862 20 -------------------- as input 33 TYR HB2 HB3 1.2691 20 -------------------- as input 34 PHE HB2 HB3 4.2973 20 ******************** swapped 35 LYS HB2 HB3 1.6023 20 ******************** swapped 35 LYS HG2 HG3 2.3909 20 -------------------- as input 36 GLN HB2 HB3 2.6825 20 -------------------- as input 36 GLN HG2 HG3 2.9175 20 -------------------- as input 37 ILE HG12 HG13 2.0474 20 -------------------- as input 38 GLY HA2 HA3 0.3792 20 -------------------- as input 39 ILE HG12 HG13 1.8035 20 ******************** swapped 40 ILE HG12 HG13 2.4346 20 -------------------- as input 41 LYS HB2 HB3 4.6128 20 ******************** swapped 41 LYS HG2 HG3 2.4707 20 -------------------- as input 41 LYS HD2 HD3 1.5857 20 -------------------- as input 43 ASN HB2 HB3 2.6809 20 ******************** swapped 48 GLN HB2 HB3 5.0409 20 -------------------- as input 48 GLN HG2 HG3 1.3142 20 -------------------- as input 48 GLN HE21 HE22 1.8695 20 -------------------- as input 49 PRO HB2 HB3 4.9249 20 ******************** swapped 49 PRO HG2 HG3 3.2258 20 -------------------- as input 49 PRO HD2 HD3 3.3882 20 ******************** swapped 50 MET HB2 HB3 2.5258 20 -------------------- as input 50 MET HG2 HG3 2.6843 20 ******************** swapped 51 ILE HG12 HG13 4.9080 20 -------------------- as input 52 ASN HB2 HB3 2.3226 20 -------------------- as input 53 LEU HB2 HB3 1.3092 20 -------------------- as input 53 LEU QD1 QD2 30.0196 20 -------------------- as input 54 TYR HB2 HB3 0.5359 20 -------------------- as input 60 GLY HA2 HA3 0.6696 20 ******************** swapped 61 LYS HB2 HB3 5.0629 20 ******************** swapped 61 LYS HG2 HG3 3.6847 20 -------------------- as input 62 LEU HB2 HB3 0.5399 20 -------------------- as input 62 LEU QD1 QD2 20.9734 20 -------------------- as input 63 LYS HG2 HG3 2.2487 20 -------------------- as input 63 LYS HD2 HD3 0.4618 20 ******************** swapped 64 GLY HA2 HA3 1.6178 20 -------------------- as input 65 GLU HB2 HB3 1.7071 20 -------------------- as input 68 VAL QG1 QG2 52.7897 20 -------------------- as input 70 PHE HB2 HB3 2.2637 20 ******************** swapped 71 ASP HB2 HB3 3.8514 20 ******************** swapped 72 ASP HB2 HB3 0.6838 20 -------------------- as input 73 PRO HB2 HB3 0.4107 20 -------------------- as input 73 PRO HG2 HG3 1.2038 20 -------------------- as input 74 PRO HG2 HG3 1.0685 20 -------------------- as input 74 PRO HD2 HD3 0.5224 20 ******************** swapped 77 LYS HB2 HB3 4.3488 20 ******************** swapped 77 LYS HG2 HG3 4.8673 20 -------------------- as input 77 LYS HD2 HD3 0.2968 20 -------------------- as input 80 ILE HG12 HG13 2.7338 20 ******************** swapped 81 ASP HB2 HB3 0.3502 20 -------------------- as input 82 TRP HB2 HB3 2.0477 20 -------------------- as input 83 PHE HB2 HB3 3.3737 20 ******************** swapped 84 ASP HB2 HB3 4.4074 20 -------------------- as input 85 GLY HA2 HA3 0.2186 20 -------------------- as input 86 LYS HB2 HB3 0.7330 20 ******************** swapped 86 LYS HG2 HG3 0.4961 20 ******************** swapped 87 GLU HB2 HB3 2.3771 20 -------------------- as input 87 GLU HG2 HG3 1.3212 20 -------------------- as input 89 SER HB2 HB3 0.7136 20 -------------------- as input 90 GLY HA2 HA3 0.3057 20 ******************** swapped 92 PRO HB2 HB3 0.5093 20 -------------------- as input 93 ILE HG12 HG13 6.5531 20 -------------------- as input 95 VAL QG1 QG2 71.7484 20 -------------------- as input 97 PHE HB2 HB3 1.3668 20 ******************** swapped 78 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 911 chemical shifts. Macro file "finalstereo.cya" written, 78 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 17 - HZ PHE 17 3.95 4.26 4.26 Upper QD PHE 70 - HZ PHE 70 3.96 4.26 4.26 Upper QD PHE 83 - HZ PHE 83 3.91 4.26 4.26 Upper QE PHE 83 - HZ PHE 83 2.40 2.46 2.46 Upper QE PHE 88 - HZ PHE 88 2.40 2.46 2.46 Upper QD PHE 88 - HZ PHE 88 3.85 4.26 4.26 Number of modified restraints: 2888 Distance restraint file "final.upl" written, 2888 upper limits, 2888 assignments. Distance bounds: All : 2888 100.0% Intraresidue, |i-j|=0 : 570 19.7% Sequential, |i-j|=1 : 658 22.8% Short-range, |i-j|<=1 : 1228 42.5% Medium-range, 1<|i-j|<5: 465 16.1% Long-range, |i-j|>=5 : 1195 41.4% Limit -2.99 A : 127 4.4% Limit 3.00-3.99 A : 844 29.2% Limit 4.00-4.99 A : 1194 41.3% Limit 5.00-5.99 A : 634 22.0% Limit 6.00- A : 89 3.1% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 112 residues. Standard RDC distances defined. 78 stereospecific assignments defined. Distance restraint file "final.upl" read, 2888 upper limits, 2888 assignments. Angle restraint file "talos.aco" read, 80 restraints for 80 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 126 restraints. Angle restraint file "final.aco" read, 888 restraints for 296 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 7 s, f = 4.84031. Structure annealed in 6 s, f = 5.01307. Structure annealed in 6 s, f = 5.55184. Structure annealed in 7 s, f = 4.85162. Structure annealed in 7 s, f = 4.79943. Structure annealed in 6 s, f = 5.01504. Structure annealed in 7 s, f = 44.2392. Structure annealed in 7 s, f = 4.83254. Structure annealed in 6 s, f = 5.00719. Structure annealed in 7 s, f = 4.91524. Structure annealed in 7 s, f = 4.90585. Structure annealed in 7 s, f = 4.86745. Structure annealed in 6 s, f = 4.86785. Structure annealed in 7 s, f = 5.30597. Structure annealed in 6 s, f = 5.24108. Structure annealed in 7 s, f = 4.82963. Structure annealed in 7 s, f = 4.95527. Structure annealed in 7 s, f = 4.82192. Structure annealed in 7 s, f = 5.00771. Structure annealed in 6 s, f = 4.96130. Structure annealed in 7 s, f = 4.96675. Structure annealed in 7 s, f = 44.8294. Structure annealed in 7 s, f = 4.87834. Structure annealed in 6 s, f = 4.82717. Structure annealed in 7 s, f = 4.98123. Structure annealed in 7 s, f = 4.95047. Structure annealed in 6 s, f = 4.94036. Structure annealed in 7 s, f = 4.80815. Structure annealed in 7 s, f = 4.90283. Structure annealed in 6 s, f = 4.84342. Structure annealed in 7 s, f = 4.95707. Structure annealed in 6 s, f = 4.85764. Structure annealed in 6 s, f = 5.00273. Structure annealed in 7 s, f = 4.85921. Structure annealed in 6 s, f = 4.89844. Structure annealed in 7 s, f = 4.96851. Structure annealed in 6 s, f = 4.83930. Structure annealed in 6 s, f = 4.82732. Structure annealed in 7 s, f = 4.90728. Structure annealed in 7 s, f = 4.84569. Structure annealed in 7 s, f = 4.79534. Structure annealed in 6 s, f = 4.91893. Structure annealed in 6 s, f = 4.90458. Structure annealed in 6 s, f = 4.77323. Structure annealed in 6 s, f = 4.86709. Structure annealed in 6 s, f = 5.14187. Structure annealed in 7 s, f = 44.5801. Structure annealed in 6 s, f = 4.84127. Structure annealed in 6 s, f = 4.97139. Structure annealed in 7 s, f = 4.84838. Structure annealed in 7 s, f = 4.96503. Structure annealed in 7 s, f = 4.81353. Structure annealed in 6 s, f = 4.90031. Structure annealed in 7 s, f = 4.80818. Structure annealed in 6 s, f = 4.85698. Structure annealed in 6 s, f = 4.90471. Structure annealed in 7 s, f = 4.88931. Structure annealed in 6 s, f = 6.77430. Structure annealed in 6 s, f = 4.83288. Structure annealed in 6 s, f = 5.12850. Structure annealed in 6 s, f = 4.82405. Structure annealed in 7 s, f = 44.0660. Structure annealed in 7 s, f = 4.79512. Structure annealed in 6 s, f = 4.84395. Structure annealed in 6 s, f = 5.79173. Structure annealed in 7 s, f = 4.97985. Structure annealed in 7 s, f = 5.27100. Structure annealed in 6 s, f = 4.92845. Structure annealed in 7 s, f = 4.90727. Structure annealed in 7 s, f = 5.09421. Structure annealed in 6 s, f = 4.77055. Structure annealed in 7 s, f = 4.77029. Structure annealed in 6 s, f = 4.83906. Structure annealed in 7 s, f = 5.03695. Structure annealed in 7 s, f = 4.98888. Structure annealed in 7 s, f = 44.5710. Structure annealed in 7 s, f = 4.82167. Structure annealed in 6 s, f = 4.80096. Structure annealed in 7 s, f = 4.90272. Structure annealed in 6 s, f = 4.78852. Structure annealed in 6 s, f = 5.16493. Structure annealed in 7 s, f = 5.29537. Structure annealed in 6 s, f = 5.20196. Structure annealed in 6 s, f = 5.00289. Structure annealed in 7 s, f = 4.95459. Structure annealed in 7 s, f = 5.25657. Structure annealed in 6 s, f = 4.86304. Structure annealed in 6 s, f = 4.78967. Structure annealed in 6 s, f = 4.85646. Structure annealed in 7 s, f = 7.10878. Structure annealed in 6 s, f = 5.54838. Structure annealed in 6 s, f = 4.92729. Structure annealed in 6 s, f = 4.84660. Structure annealed in 6 s, f = 4.86663. Structure annealed in 6 s, f = 4.99227. Structure annealed in 7 s, f = 44.3237. Structure annealed in 6 s, f = 4.95813. Structure annealed in 7 s, f = 5.06592. Structure annealed in 6 s, f = 4.85343. Structure annealed in 7 s, f = 43.8279. 100 structures finished in 22 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 4.77 12 0.0020 0.09 12 7.0 0.65 0 0.0881 0.59 0 0.1437 0.86 2 4.79 15 0.0023 0.10 12 6.9 0.65 0 0.0917 0.51 0 0.1268 0.68 3 4.80 12 0.0018 0.09 12 7.2 0.65 0 0.0977 0.67 0 0.1159 0.85 4 4.80 12 0.0020 0.10 12 7.0 0.65 0 0.0819 0.55 0 0.1133 0.70 5 4.80 13 0.0020 0.10 12 7.0 0.65 0 0.0843 0.49 0 0.1424 1.03 6 4.81 12 0.0021 0.11 13 7.1 0.65 0 0.1156 0.85 0 0.1443 1.01 7 4.81 11 0.0019 0.10 12 7.1 0.65 0 0.1076 0.73 0 0.1195 0.81 8 4.82 12 0.0020 0.09 12 7.0 0.65 0 0.0814 0.51 0 0.1444 0.84 9 4.82 12 0.0020 0.10 13 7.1 0.65 0 0.1067 0.79 0 0.1486 0.98 10 4.83 12 0.0020 0.10 12 7.2 0.65 0 0.1089 0.79 0 0.1321 0.77 11 4.83 9 0.0019 0.10 12 7.0 0.65 0 0.0918 0.67 0 0.1438 0.83 12 4.84 16 0.0028 0.16 12 7.1 0.65 0 0.1123 0.69 0 0.1626 0.95 13 4.84 12 0.0020 0.10 12 7.0 0.65 0 0.1019 0.63 0 0.1508 0.97 14 4.84 12 0.0020 0.09 12 7.0 0.65 0 0.0992 0.69 0 0.1460 1.17 15 4.84 13 0.0022 0.11 12 7.3 0.65 0 0.1061 0.62 0 0.1334 0.98 16 4.84 10 0.0020 0.10 12 7.3 0.65 0 0.1281 0.95 0 0.2250 1.18 17 4.85 14 0.0021 0.10 12 7.2 0.65 0 0.1200 0.72 0 0.1032 0.73 18 4.85 11 0.0018 0.09 12 7.2 0.65 0 0.1214 0.85 0 0.1435 0.84 19 4.85 10 0.0019 0.09 12 7.0 0.65 0 0.1001 0.66 0 0.2075 1.53 20 4.86 11 0.0029 0.17 12 7.1 0.65 0 0.0978 0.58 0 0.1527 1.02 Ave 4.82 12 0.0021 0.10 12 7.1 0.65 0 0.1021 0.68 0 0.1450 0.94 +/- 2.27E-02 2 0.0003 0.02 0 0.1 0.00 0 0.0130 0.12 0 0.0280 0.19 Min 4.77 9 0.0018 0.09 12 6.9 0.65 0 0.0814 0.49 0 0.1032 0.68 Max 4.86 16 0.0029 0.17 13 7.3 0.65 0 0.1281 0.95 0 0.2250 1.53 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.965 +/- 0.001 (0.961..0.968, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 26.892 +/- 0.500 % (25.910..28.057) Q normalized by tensor : 20.294 +/- 0.548 % (19.242..21.255) Alignment tensor magnitude : 9.047 +/- 0.107 Hz (8.846..9.261, best 9.046; input 9.000) Alignment tensor rhombicity : 0.395 +/- 0.013 (0.365..0.420, best 0.390; input 0.415) Orientation 2: Correlation coefficient : 0.957 +/- 0.001 (0.953..0.960, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.054 +/- 0.462 % (28.169..30.177) Q normalized by tensor : 20.950 +/- 0.453 % (19.973..21.930) Alignment tensor magnitude : -8.580 +/- 0.105 Hz (-8.414..-8.756, best -8.728; input -8.747) Alignment tensor rhombicity : 0.453 +/- 0.012 (0.429..0.468, best 0.451; input 0.448) Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 70 14 0 0 2 68 16 0 0 3 68 16 0 0 4 71 13 0 0 5 70 14 0 0 6 68 16 0 0 7 66 18 0 0 8 71 13 0 0 9 71 13 0 0 10 70 14 0 0 11 71 13 0 0 12 73 11 0 0 13 70 14 0 0 14 69 15 0 0 15 71 13 0 0 16 71 13 0 0 17 71 13 0 0 18 72 12 0 0 19 71 13 0 0 20 65 19 0 0 all 83.2% 16.8% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 26 s Total computation time: 343 s *** ERROR: Illegal command "~".