======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H QA HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 MET 11 QE HIS 13 H HE1 HIS 25 HE1 HIS 36 HE1 47 missing chemical shifts, completeness 88.9%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB3 LEU 19 -0.755 5.22 1.54 0.44 -1.40 2.43 CZ PHE 52 59.075 38.36 128.89 1.82 118.70 132.50 HB3 ARG 55 -0.278 5.58 1.73 0.36 -0.38 2.51 HG2 ARG 55 -0.283 4.05 1.50 0.44 -0.72 3.30 HG3 ARG 55 -0.438 4.40 1.50 0.44 -0.72 3.30 5 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 835 0.000 -0.000 0.005 0.000 0 0.030 2 948 0.000 0.000 0.000 0.000 0 0.020 3 948 0.000 0.000 0.000 0.000 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2408 0.000 0.000 0.006 0.000 0 0.030 2 3095 0.000 0.000 0.005 0.000 0 0.020 3 3095 0.000 0.004 0.533 0.034 9 0.400 Atom Residue Shift Median Deviation Peaks CD1 PHE 52 131.446 131.979 0.533 4 CE1 PHE 52 131.873 132.278 0.405 5 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 2615 3 0.405 CE1 PHE 52 2616 3 0.405 CE1 PHE 52 2619 3 0.533 CD1 PHE 52 2621 3 0.533 CD1 PHE 52 2622 3 0.533 CD1 PHE 52 4634 3 0.405 CE1 PHE 52 4644 3 0.405 CE1 PHE 52 4645 3 0.533 CD1 PHE 52 4646 3 0.405 CE1 PHE 52 9 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aronoe.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 65 0.000 -0.000 0.014 0.003 0 0.030 2 168 0.000 -0.000 0.004 0.002 0 0.020 3 168 0.000 -0.032 0.141 0.054 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 32: 30.88 28.38 2.50 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, 82 residues. Standard RDC distances defined. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 0 s, f = 0.441930. Structure minimized in 0 s, f = 1.28440. Structure minimized in 0 s, f = 1.43456. Structure minimized in 0 s, f = 1.00193. Structure minimized in 0 s, f = 1.38819. Structure minimized in 0 s, f = 1.39111. Structure minimized in 0 s, f = 0.746188. Structure minimized in 0 s, f = 1.60387. Structure minimized in 0 s, f = 0.782416. Structure minimized in 0 s, f = 1.63031. Structure minimized in 0 s, f = 1.79222. Structure minimized in 0 s, f = 1.69001. Structure minimized in 0 s, f = 1.43834. Structure minimized in 0 s, f = 1.31358. Structure minimized in 0 s, f = 1.10681. Structure minimized in 0 s, f = 0.419837. Structure minimized in 0 s, f = 1.13392. Structure minimized in 0 s, f = 0.732174. Structure minimized in 0 s, f = 1.13643. Structure minimized in 0 s, f = 0.528426. Structure minimized in 0 s, f = 2.00407. Structure minimized in 0 s, f = 1.14287. Structure minimized in 0 s, f = 1.71110. Structure minimized in 0 s, f = 0.304637. Structure minimized in 0 s, f = 1.61302. Structure minimized in 0 s, f = 0.792934. Structure minimized in 0 s, f = 0.931248. Structure minimized in 0 s, f = 2.50654. Structure minimized in 0 s, f = 1.14166. Structure minimized in 0 s, f = 0.891240. Structure minimized in 0 s, f = 0.594663. Structure minimized in 0 s, f = 5.14902. Structure minimized in 0 s, f = 1.43547. Structure minimized in 0 s, f = 1.63132. Structure minimized in 0 s, f = 1.09438. Structure minimized in 0 s, f = 1.83456. Structure minimized in 0 s, f = 0.783765. Structure minimized in 0 s, f = 1.16005. Structure minimized in 0 s, f = 2.82315. Structure minimized in 0 s, f = 0.990042. Structure minimized in 0 s, f = 0.645228. Structure minimized in 0 s, f = 0.946517. Structure minimized in 0 s, f = 1.03126. Structure minimized in 0 s, f = 0.969208. Structure minimized in 0 s, f = 1.67339. Structure minimized in 0 s, f = 1.13865. Structure minimized in 0 s, f = 1.16150. Structure minimized in 0 s, f = 1.16358. Structure minimized in 0 s, f = 1.40113. Structure minimized in 0 s, f = 1.25511. Structure minimized in 0 s, f = 0.974145. Structure minimized in 0 s, f = 0.932461. Structure minimized in 0 s, f = 1.53216. Structure minimized in 0 s, f = 0.300160. Structure minimized in 0 s, f = 0.897522. Structure minimized in 0 s, f = 1.58061. Structure minimized in 0 s, f = 0.761259. Structure minimized in 0 s, f = 2.39223. Structure minimized in 0 s, f = 1.26446. Structure minimized in 0 s, f = 1.44587. Structure minimized in 0 s, f = 2.06522. Structure minimized in 0 s, f = 1.44970. Structure minimized in 0 s, f = 1.23818. Structure minimized in 0 s, f = 1.03773. Structure minimized in 0 s, f = 0.676077. Structure minimized in 0 s, f = 0.982493. Structure minimized in 0 s, f = 0.472234. Structure minimized in 0 s, f = 1.57445. Structure minimized in 0 s, f = 1.44338. Structure minimized in 0 s, f = 0.702797. Structure minimized in 0 s, f = 0.895868. Structure minimized in 0 s, f = 0.774042. Structure minimized in 0 s, f = 1.31926. Structure minimized in 0 s, f = 2.42858. Structure minimized in 0 s, f = 0.339595. Structure minimized in 0 s, f = 0.923603. Structure minimized in 0 s, f = 1.06360. Structure minimized in 0 s, f = 0.904945. Structure minimized in 0 s, f = 0.876671. Structure minimized in 0 s, f = 1.93180. Structure minimized in 0 s, f = 0.974700. Structure minimized in 0 s, f = 1.30228. Structure minimized in 0 s, f = 1.11961. Structure minimized in 0 s, f = 0.758276. Structure minimized in 0 s, f = 0.789652. Structure minimized in 0 s, f = 1.50752. Structure minimized in 0 s, f = 1.39166. Structure minimized in 0 s, f = 0.460034. Structure minimized in 0 s, f = 1.63131. Structure minimized in 0 s, f = 1.07766. Structure minimized in 0 s, f = 1.52955. Structure minimized in 0 s, f = 0.788365. Structure minimized in 0 s, f = 1.04610. Structure minimized in 0 s, f = 0.812653. Structure minimized in 0 s, f = 0.963275. Structure minimized in 0 s, f = 0.881223. Structure minimized in 0 s, f = 0.838952. Structure minimized in 0 s, f = 0.955162. Structure minimized in 0 s, f = 0.526312. Structure minimized in 0 s, f = 0.808928. 100 structures finished in 5 s (0 s/structure). 20 structures selected. 11763 distance restraints added. 4085 of 11763 distance restraints, 4085 of 11763 assignments selected. 4556 of 11763 distance restraints, 4556 of 11763 assignments selected. Distance restraint file "cycle0.upl" written, 4556 upper limits, 4556 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, 82 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. 950 of 950 peaks, 950 of 950 assignments selected. Volume of 950 peaks set. Calibration constant for peak list 1: 8.62E+06 Upper limit set for 950 peaks. Distance bounds: All : 950 100.0% Intraresidue, |i-j|=0 : 401 42.2% Sequential, |i-j|=1 : 322 33.9% Short-range, |i-j|<=1 : 723 76.1% Medium-range, 1<|i-j|<5: 111 11.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 105 11.1% Limit 3.00-3.99 A : 407 42.8% Limit 4.00-4.99 A : 387 40.7% Limit 5.00-5.99 A : 47 4.9% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. 3098 of 4048 peaks, 3098 of 4048 assignments selected. Volume of 3098 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 3098 peaks. Distance bounds: All : 3098 100.0% Intraresidue, |i-j|=0 : 2031 65.6% Sequential, |i-j|=1 : 214 6.9% Short-range, |i-j|<=1 : 2245 72.5% Medium-range, 1<|i-j|<5: 163 5.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 610 19.7% Limit 3.00-3.99 A : 1130 36.5% Limit 4.00-4.99 A : 1094 35.3% Limit 5.00-5.99 A : 250 8.1% Limit 6.00- A : 13 0.4% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. 168 of 4216 peaks, 168 of 4216 assignments selected. Volume of 168 peaks set. Calibration constant for peak list 3: 6.00E+06 Upper limit set for 168 peaks. Distance bounds: All : 168 100.0% Intraresidue, |i-j|=0 : 65 38.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 65 38.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 29 17.3% Limit 3.00-3.99 A : 64 38.1% Limit 4.00-4.99 A : 71 42.3% Limit 5.00-5.99 A : 2 1.2% Limit 6.00- A : 1 0.6% 4216 of 4216 peaks, 4216 of 4216 assignments selected. 0 of 4216 peaks, 0 of 4216 assignments selected. Assignment of 4216 peaks deleted. 4216 of 4216 peaks, 4216 of 4216 assignments selected. Distance restraint file "cycle0.upl" read, 4556 upper limits, 4556 assignments. 3664 upper limits added, 54/14 at lower/upper bound, average 4.01 A. 1282 duplicate distance restraints deleted. 801 of 2382 distance restraints, 1949 of 4609 assignments selected. 801 restraints: 1 unchanged, 800 combined, 0 deleted. 2382 of 2382 distance restraints, 6552 of 6552 assignments selected. 537 distance restraints deleted. Distance restraint file "cycle1.upl" written, 1845 upper limits, 5909 assignments. Distance bounds: All : 1845 100.0% Intraresidue, |i-j|=0 : 437 23.7% Sequential, |i-j|=1 : 378 20.5% Short-range, |i-j|<=1 : 815 44.2% Medium-range, 1<|i-j|<5: 418 22.7% Long-range, |i-j|>=5 : 612 33.2% Limit -2.99 A : 55 3.0% Limit 3.00-3.99 A : 990 53.7% Limit 4.00-4.99 A : 725 39.3% Limit 5.00-5.99 A : 73 4.0% Limit 6.00- A : 2 0.1% Ramachandran angle restraints for 65 residues added. Rotamer angle restraints for 118 residues added. Angle restraint file "cycle.aco" written, 1264 restraints for 248 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, 82 residues. Standard RDC distances defined. Distance restraint file "cycle1.upl" read, 1845 upper limits, 5909 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 1 stereospecific assignment added. 1 stereospecific assignment added. 2 stereospecific assignments added. 4 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "cycle.aco" read, 1264 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 7 s, f = 4.39752. Structure annealed in 7 s, f = 6.70997. Structure annealed in 7 s, f = 4.99069. Structure annealed in 7 s, f = 4.79725. Structure annealed in 7 s, f = 4.84945. Structure annealed in 7 s, f = 5.27903. Structure annealed in 7 s, f = 5.75068. Structure annealed in 7 s, f = 6.43635. Structure annealed in 7 s, f = 4.53863. Structure annealed in 7 s, f = 5.29246. Structure annealed in 7 s, f = 5.59945. Structure annealed in 7 s, f = 5.54166. Structure annealed in 7 s, f = 5.36230. Structure annealed in 7 s, f = 5.74418. Structure annealed in 7 s, f = 4.17665. Structure annealed in 7 s, f = 5.81807. Structure annealed in 7 s, f = 29.4515. Structure annealed in 7 s, f = 6.34792. Structure annealed in 7 s, f = 70.0260. Structure annealed in 7 s, f = 6.02074. Structure annealed in 7 s, f = 4.91216. Structure annealed in 7 s, f = 5.78954. Structure annealed in 7 s, f = 5.64357. Structure annealed in 7 s, f = 5.84800. Structure annealed in 7 s, f = 5.67589. Structure annealed in 7 s, f = 5.05374. Structure annealed in 7 s, f = 5.23773. Structure annealed in 7 s, f = 5.45953. Structure annealed in 7 s, f = 4.68354. Structure annealed in 7 s, f = 4.71263. Structure annealed in 7 s, f = 5.22163. Structure annealed in 7 s, f = 5.41201. Structure annealed in 7 s, f = 6.04908. Structure annealed in 7 s, f = 6.13479. Structure annealed in 7 s, f = 3.95983. Structure annealed in 7 s, f = 5.67155. Structure annealed in 7 s, f = 4.31355. Structure annealed in 7 s, f = 4.70635. Structure annealed in 7 s, f = 5.39381. Structure annealed in 7 s, f = 6.32367. Structure annealed in 7 s, f = 4.81220. Structure annealed in 7 s, f = 5.43940. Structure annealed in 7 s, f = 5.17987. Structure annealed in 7 s, f = 5.88469. Structure annealed in 7 s, f = 4.67798. Structure annealed in 7 s, f = 10.6199. Structure annealed in 7 s, f = 5.83150. Structure annealed in 7 s, f = 4.08399. Structure annealed in 7 s, f = 5.17254. Structure annealed in 7 s, f = 5.01691. Structure annealed in 7 s, f = 5.16649. Structure annealed in 7 s, f = 4.55203. Structure annealed in 7 s, f = 5.35494. Structure annealed in 7 s, f = 5.45045. Structure annealed in 7 s, f = 5.09069. Structure annealed in 7 s, f = 4.69339. Structure annealed in 7 s, f = 5.00657. Structure annealed in 7 s, f = 5.27133. Structure annealed in 7 s, f = 6.25155. Structure annealed in 7 s, f = 6.77220. Structure annealed in 7 s, f = 5.60333. Structure annealed in 7 s, f = 4.48108. Structure annealed in 7 s, f = 4.66562. Structure annealed in 7 s, f = 6.51208. Structure annealed in 7 s, f = 8.25237. Structure annealed in 7 s, f = 6.08829. Structure annealed in 7 s, f = 4.60878. Structure annealed in 7 s, f = 5.32417. Structure annealed in 7 s, f = 5.51098. Structure annealed in 7 s, f = 4.89917. Structure annealed in 7 s, f = 4.90247. Structure annealed in 7 s, f = 4.18572. Structure annealed in 7 s, f = 10.6455. Structure annealed in 7 s, f = 4.81816. Structure annealed in 7 s, f = 6.47487. Structure annealed in 7 s, f = 4.38487. Structure annealed in 7 s, f = 8.00941. Structure annealed in 7 s, f = 4.87885. Structure annealed in 7 s, f = 5.33019. Structure annealed in 7 s, f = 5.00116. Structure annealed in 7 s, f = 5.09434. Structure annealed in 7 s, f = 5.23179. Structure annealed in 7 s, f = 6.15697. Structure annealed in 7 s, f = 4.63107. Structure annealed in 7 s, f = 6.65519. Structure annealed in 7 s, f = 4.09789. Structure annealed in 7 s, f = 5.15357. Structure annealed in 7 s, f = 4.07441. Structure annealed in 7 s, f = 4.92721. Structure annealed in 7 s, f = 6.60287. Structure annealed in 7 s, f = 6.29966. Structure annealed in 7 s, f = 4.56959. Structure annealed in 7 s, f = 5.09306. Structure annealed in 7 s, f = 4.77138. Structure annealed in 7 s, f = 5.23683. Structure annealed in 7 s, f = 5.09455. Structure annealed in 7 s, f = 4.89741. Structure annealed in 7 s, f = 4.80434. Structure annealed in 7 s, f = 6.12278. Structure annealed in 7 s, f = 4.45813. 100 structures finished in 23 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 3.96 103 0.0158 0.63 3 5.0 0.31 0 0.1714 0.91 0 0.4346 2.79 2 4.09 104 0.0155 0.46 5 5.1 0.34 1 0.7841 5.17 0 0.5948 3.03 3 4.10 99 0.0154 0.58 4 6.2 0.29 0 0.5689 3.37 0 0.5457 4.18 4 4.11 110 0.0164 0.49 4 4.8 0.32 0 0.5085 3.28 0 0.3036 2.32 5 4.19 96 0.0161 0.60 4 6.0 0.31 0 0.3328 1.92 0 0.3741 2.32 6 4.19 103 0.0162 0.63 3 5.6 0.33 0 0.5991 4.01 0 0.5281 3.40 7 4.31 110 0.0149 0.54 6 7.4 0.31 0 0.1944 1.07 0 0.6065 3.80 8 4.40 117 0.0162 0.45 5 5.8 0.36 0 0.5111 2.78 0 0.2773 1.55 9 4.40 106 0.0159 0.45 5 6.4 0.37 0 0.3869 2.20 0 0.3773 2.59 10 4.46 107 0.0165 0.50 4 5.8 0.36 0 0.6481 3.25 0 0.3902 1.79 11 4.50 122 0.0170 0.50 4 5.9 0.32 0 0.0548 0.35 0 0.2771 1.70 12 4.55 118 0.0175 0.60 2 5.3 0.31 0 0.6977 3.98 0 0.6875 4.04 13 4.57 113 0.0168 0.57 4 6.2 0.32 0 0.6372 4.60 0 0.7566 4.62 14 4.57 107 0.0154 0.48 4 7.3 0.41 0 0.2275 1.33 0 0.5611 3.79 15 4.62 102 0.0175 0.62 3 5.2 0.31 0 0.4525 2.11 0 0.6134 3.47 16 4.65 95 0.0158 0.57 4 8.0 0.30 0 0.4588 3.12 0 0.4458 2.98 17 4.65 107 0.0160 0.59 3 6.9 0.31 0 0.7140 4.25 1 0.8533 5.67 18 4.68 109 0.0165 0.50 3 5.8 0.38 0 0.8602 4.77 0 0.6040 3.88 19 4.69 116 0.0148 0.50 6 8.3 0.44 0 0.3441 1.93 0 0.2150 1.49 20 4.70 98 0.0170 0.73 6 6.4 0.32 0 0.6642 3.42 0 0.3657 1.94 Ave 4.42 107 0.0162 0.55 4 6.2 0.34 0 0.4908 2.89 0 0.4906 3.07 +/- 0.23 7 0.0007 0.07 1 0.9 0.04 0 0.2144 1.34 0 0.1676 1.10 Min 3.96 95 0.0148 0.45 2 4.8 0.29 0 0.0548 0.35 0 0.2150 1.49 Max 4.70 122 0.0175 0.73 6 8.3 0.44 1 0.8602 5.17 1 0.8533 5.67 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.977 +/- 0.003 (0.969..0.984, best in conformer 4) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.832 +/- 1.505 % (17.544..23.853) Q normalized by tensor : 17.177 +/- 1.173 % (14.661..19.506) Alignment tensor magnitude : 13.521 +/- 0.209 Hz (13.180..13.956, best 13.315; input 13.280) Alignment tensor rhombicity : 0.308 +/- 0.025 (0.263..0.356, best 0.319; input 0.252) Orientation 2: Correlation coefficient : 0.953 +/- 0.009 (0.933..0.966, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.000 +/- 2.712 % (25.124..34.451) Q normalized by tensor : 22.932 +/- 1.919 % (20.333..26.013) Alignment tensor magnitude : -1.216 +/- 0.046 Hz (-1.153..-1.313, best -1.177; input -1.255) Alignment tensor rhombicity : 0.413 +/- 0.034 (0.357..0.481, best 0.449; input 0.336) Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 29 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, 82 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. 950 of 950 peaks, 950 of 950 assignments selected. Volume of 950 peaks set. Calibration constant for peak list 1: 8.62E+06 Upper limit set for 950 peaks. Distance bounds: All : 950 100.0% Intraresidue, |i-j|=0 : 401 42.2% Sequential, |i-j|=1 : 322 33.9% Short-range, |i-j|<=1 : 723 76.1% Medium-range, 1<|i-j|<5: 111 11.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 105 11.1% Limit 3.00-3.99 A : 407 42.8% Limit 4.00-4.99 A : 387 40.7% Limit 5.00-5.99 A : 47 4.9% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. 3098 of 4048 peaks, 3098 of 4048 assignments selected. Volume of 3098 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 3098 peaks. Distance bounds: All : 3098 100.0% Intraresidue, |i-j|=0 : 2031 65.6% Sequential, |i-j|=1 : 214 6.9% Short-range, |i-j|<=1 : 2245 72.5% Medium-range, 1<|i-j|<5: 163 5.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 610 19.7% Limit 3.00-3.99 A : 1130 36.5% Limit 4.00-4.99 A : 1094 35.3% Limit 5.00-5.99 A : 250 8.1% Limit 6.00- A : 13 0.4% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. 168 of 4216 peaks, 168 of 4216 assignments selected. Volume of 168 peaks set. Calibration constant for peak list 3: 6.00E+06 Upper limit set for 168 peaks. Distance bounds: All : 168 100.0% Intraresidue, |i-j|=0 : 65 38.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 65 38.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 29 17.3% Limit 3.00-3.99 A : 64 38.1% Limit 4.00-4.99 A : 71 42.3% Limit 5.00-5.99 A : 2 1.2% Limit 6.00- A : 1 0.6% 4216 of 4216 peaks, 4216 of 4216 assignments selected. 0 of 4216 peaks, 0 of 4216 assignments selected. Assignment of 4216 peaks deleted. 4216 of 4216 peaks, 4216 of 4216 assignments selected. Distance restraint file "cycle1.upl" read, 1845 upper limits, 5909 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 4556 upper limits, 4556 assignments. 3689 upper limits added, 54/13 at lower/upper bound, average 4.01 A. 1305 duplicate distance restraints deleted. 736 of 2384 distance restraints, 1048 of 3660 assignments selected. 735 restraints: 3 unchanged, 732 combined, 0 deleted. 2383 of 2383 distance restraints, 4697 of 4697 assignments selected. 700 distance restraints deleted. Distance restraint file "cycle2.upl" written, 1683 upper limits, 3638 assignments. Distance bounds: All : 1683 100.0% Intraresidue, |i-j|=0 : 441 26.2% Sequential, |i-j|=1 : 397 23.6% Short-range, |i-j|<=1 : 838 49.8% Medium-range, 1<|i-j|<5: 542 32.2% Long-range, |i-j|>=5 : 303 18.0% Limit -2.99 A : 60 3.6% Limit 3.00-3.99 A : 901 53.5% Limit 4.00-4.99 A : 640 38.0% Limit 5.00-5.99 A : 78 4.6% Limit 6.00- A : 3 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, 82 residues. Standard RDC distances defined. Distance restraint file "cycle2.upl" read, 1683 upper limits, 3638 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 1 stereospecific assignment added. 1 stereospecific assignment added. 2 stereospecific assignments added. 4 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "cycle.aco" read, 1264 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 6 s, f = 4.78941. Structure annealed in 6 s, f = 4.70494. Structure annealed in 6 s, f = 4.80485. Structure annealed in 6 s, f = 4.77015. Structure annealed in 6 s, f = 5.43040. Structure annealed in 6 s, f = 4.81767. Structure annealed in 6 s, f = 5.35691. Structure annealed in 6 s, f = 5.56358. Structure annealed in 6 s, f = 5.27238. Structure annealed in 6 s, f = 4.62445. Structure annealed in 6 s, f = 7.07231. Structure annealed in 6 s, f = 5.10986. Structure annealed in 6 s, f = 6.63878. Structure annealed in 6 s, f = 7.55676. Structure annealed in 6 s, f = 5.59635. Structure annealed in 6 s, f = 5.72302. Structure annealed in 6 s, f = 5.79201. Structure annealed in 6 s, f = 6.50723. Structure annealed in 6 s, f = 4.61235. Structure annealed in 6 s, f = 6.10959. Structure annealed in 6 s, f = 4.23743. Structure annealed in 6 s, f = 5.25734. Structure annealed in 6 s, f = 4.42890. Structure annealed in 6 s, f = 4.63923. Structure annealed in 6 s, f = 4.79713. Structure annealed in 6 s, f = 4.37744. Structure annealed in 6 s, f = 7.42285. Structure annealed in 6 s, f = 7.02519. Structure annealed in 6 s, f = 5.24066. Structure annealed in 6 s, f = 4.75449. Structure annealed in 6 s, f = 6.39631. Structure annealed in 6 s, f = 5.57668. Structure annealed in 6 s, f = 5.34457. Structure annealed in 6 s, f = 5.43592. Structure annealed in 6 s, f = 4.88126. Structure annealed in 6 s, f = 4.58375. Structure annealed in 6 s, f = 4.40894. Structure annealed in 6 s, f = 4.94274. Structure annealed in 6 s, f = 4.48267. Structure annealed in 6 s, f = 7.27256. Structure annealed in 6 s, f = 6.06820. Structure annealed in 6 s, f = 5.05674. Structure annealed in 6 s, f = 6.03996. Structure annealed in 6 s, f = 5.35971. Structure annealed in 6 s, f = 6.36715. Structure annealed in 6 s, f = 4.93415. Structure annealed in 6 s, f = 5.14850. Structure annealed in 6 s, f = 6.21604. Structure annealed in 6 s, f = 4.58571. Structure annealed in 6 s, f = 5.72169. Structure annealed in 6 s, f = 4.91623. Structure annealed in 6 s, f = 4.90344. Structure annealed in 6 s, f = 5.59897. Structure annealed in 6 s, f = 6.57795. Structure annealed in 6 s, f = 6.55199. Structure annealed in 6 s, f = 4.82676. Structure annealed in 6 s, f = 5.36149. Structure annealed in 6 s, f = 4.71423. Structure annealed in 6 s, f = 7.74737. Structure annealed in 6 s, f = 7.64456. Structure annealed in 6 s, f = 5.18399. Structure annealed in 6 s, f = 5.40856. Structure annealed in 6 s, f = 5.47297. Structure annealed in 6 s, f = 4.37603. Structure annealed in 6 s, f = 5.42337. Structure annealed in 6 s, f = 4.96425. Structure annealed in 6 s, f = 5.11480. Structure annealed in 6 s, f = 4.41498. Structure annealed in 6 s, f = 5.21993. Structure annealed in 6 s, f = 4.96573. Structure annealed in 6 s, f = 4.96344. Structure annealed in 6 s, f = 4.55527. Structure annealed in 6 s, f = 5.94412. Structure annealed in 6 s, f = 6.24434. Structure annealed in 6 s, f = 5.14183. Structure annealed in 6 s, f = 4.99236. Structure annealed in 6 s, f = 4.14863. Structure annealed in 6 s, f = 4.51644. Structure annealed in 6 s, f = 4.67795. Structure annealed in 6 s, f = 5.59135. Structure annealed in 6 s, f = 4.97524. Structure annealed in 6 s, f = 5.86869. Structure annealed in 6 s, f = 4.58802. Structure annealed in 6 s, f = 4.93379. Structure annealed in 6 s, f = 6.86285. Structure annealed in 6 s, f = 6.31745. Structure annealed in 6 s, f = 5.11992. Structure annealed in 6 s, f = 5.91454. Structure annealed in 6 s, f = 4.65900. Structure annealed in 6 s, f = 6.85264. Structure annealed in 6 s, f = 4.41196. Structure annealed in 6 s, f = 6.21932. Structure annealed in 6 s, f = 5.68320. Structure annealed in 6 s, f = 5.94364. Structure annealed in 6 s, f = 5.34138. Structure annealed in 6 s, f = 6.01750. Structure annealed in 6 s, f = 4.92611. Structure annealed in 6 s, f = 5.81471. Structure annealed in 6 s, f = 5.99729. Structure annealed in 6 s, f = 4.91244. 100 structures finished in 20 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 4.16 104 0.0199 0.60 4 5.4 0.31 0 0.3280 2.13 0 0.6713 4.54 2 4.25 103 0.0212 0.60 4 5.3 0.24 0 0.1443 1.11 0 0.2908 1.62 3 4.39 108 0.0197 0.66 5 6.3 0.30 0 0.7403 3.48 0 0.3636 2.01 4 4.39 104 0.0198 0.57 5 5.5 0.31 3 1.5847 7.81 0 0.4058 2.03 5 4.41 109 0.0208 0.57 6 5.4 0.32 0 0.2935 1.55 0 0.4108 2.59 6 4.42 110 0.0206 0.60 4 6.4 0.32 0 0.4292 2.78 0 0.2089 1.49 7 4.42 104 0.0204 0.75 4 6.1 0.31 0 0.2646 1.79 0 0.5684 3.49 8 4.44 110 0.0205 0.46 5 5.6 0.37 0 0.3073 1.84 0 0.4575 2.47 9 4.48 97 0.0208 0.60 2 6.0 0.31 0 0.5339 3.77 0 0.4428 1.82 10 4.52 107 0.0213 0.66 2 5.4 0.23 3 1.7865 9.52 0 0.1866 1.00 11 4.56 120 0.0205 0.58 6 6.4 0.32 0 0.1873 1.00 0 0.4610 3.36 12 4.58 113 0.0207 0.48 5 5.7 0.33 0 0.2882 1.81 0 0.5882 2.76 13 4.59 101 0.0213 0.75 5 5.4 0.30 0 0.6453 4.19 0 0.4569 2.71 14 4.59 104 0.0204 0.72 4 7.0 0.30 0 0.4936 2.48 0 0.4018 2.02 15 4.62 122 0.0210 0.67 4 6.2 0.30 0 0.3674 1.79 0 0.4157 2.75 16 4.63 109 0.0208 0.57 5 5.6 0.30 0 0.4571 2.99 0 0.4814 2.35 17 4.66 103 0.0210 0.60 4 6.1 0.31 0 0.4929 3.30 0 0.3461 1.56 18 4.66 101 0.0218 0.66 4 5.8 0.26 0 0.2656 1.99 0 0.3186 2.33 19 4.68 117 0.0210 0.57 5 6.2 0.32 0 0.5082 2.71 0 0.3973 2.17 20 4.70 112 0.0206 0.50 6 5.9 0.35 0 0.2382 1.69 0 0.7237 4.40 Ave 4.51 108 0.0207 0.61 4 5.9 0.30 0 0.5178 2.99 0 0.4299 2.47 +/- 0.14 6 0.0005 0.08 1 0.4 0.03 1 0.4176 2.09 0 0.1320 0.89 Min 4.16 97 0.0197 0.46 2 5.3 0.23 0 0.1443 1.00 0 0.1866 1.00 Max 4.70 122 0.0218 0.75 6 7.0 0.37 3 1.7865 9.52 0 0.7237 4.54 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.978 +/- 0.004 (0.971..0.987, best in conformer 6) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.194 +/- 1.812 % (15.877..23.380) Q normalized by tensor : 16.885 +/- 1.379 % (13.695..19.129) Alignment tensor magnitude : 13.538 +/- 0.279 Hz (13.008..14.029, best 13.225; input 13.280) Alignment tensor rhombicity : 0.224 +/- 0.035 (0.177..0.307, best 0.178; input 0.252) Orientation 2: Correlation coefficient : 0.959 +/- 0.009 (0.935..0.972, best in conformer 5) Q = rms(Dcalc-Dobs)/rms(Dobs): 27.058 +/- 2.740 % (22.947..34.180) Q normalized by tensor : 22.538 +/- 2.700 % (18.662..30.552) Alignment tensor magnitude : -1.183 +/- 0.041 Hz (-1.104..-1.275, best -1.215; input -1.255) Alignment tensor rhombicity : 0.326 +/- 0.050 (0.217..0.408, best 0.307; input 0.336) Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 25 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, 82 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. 950 of 950 peaks, 950 of 950 assignments selected. Volume of 950 peaks set. Calibration constant for peak list 1: 8.62E+06 Upper limit set for 950 peaks. Distance bounds: All : 950 100.0% Intraresidue, |i-j|=0 : 401 42.2% Sequential, |i-j|=1 : 322 33.9% Short-range, |i-j|<=1 : 723 76.1% Medium-range, 1<|i-j|<5: 111 11.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 105 11.1% Limit 3.00-3.99 A : 407 42.8% Limit 4.00-4.99 A : 387 40.7% Limit 5.00-5.99 A : 47 4.9% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. 3098 of 4048 peaks, 3098 of 4048 assignments selected. Volume of 3098 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 3098 peaks. Distance bounds: All : 3098 100.0% Intraresidue, |i-j|=0 : 2031 65.6% Sequential, |i-j|=1 : 214 6.9% Short-range, |i-j|<=1 : 2245 72.5% Medium-range, 1<|i-j|<5: 163 5.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 610 19.7% Limit 3.00-3.99 A : 1130 36.5% Limit 4.00-4.99 A : 1094 35.3% Limit 5.00-5.99 A : 250 8.1% Limit 6.00- A : 13 0.4% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. 168 of 4216 peaks, 168 of 4216 assignments selected. Volume of 168 peaks set. Calibration constant for peak list 3: 6.00E+06 Upper limit set for 168 peaks. Distance bounds: All : 168 100.0% Intraresidue, |i-j|=0 : 65 38.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 65 38.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 29 17.3% Limit 3.00-3.99 A : 64 38.1% Limit 4.00-4.99 A : 71 42.3% Limit 5.00-5.99 A : 2 1.2% Limit 6.00- A : 1 0.6% 4216 of 4216 peaks, 4216 of 4216 assignments selected. 0 of 4216 peaks, 0 of 4216 assignments selected. Assignment of 4216 peaks deleted. 4216 of 4216 peaks, 4216 of 4216 assignments selected. Distance restraint file "cycle2.upl" read, 1683 upper limits, 3638 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 4556 upper limits, 4556 assignments. 3680 upper limits added, 54/13 at lower/upper bound, average 4.01 A. 1435 duplicate distance restraints deleted. 648 distance restraints deleted. Distance restraint file "cycle3.upl" written, 1597 upper limits, 2275 assignments. Distance bounds: All : 1597 100.0% Intraresidue, |i-j|=0 : 434 27.2% Sequential, |i-j|=1 : 372 23.3% Short-range, |i-j|<=1 : 806 50.5% Medium-range, 1<|i-j|<5: 468 29.3% Long-range, |i-j|>=5 : 323 20.2% Limit -2.99 A : 52 3.3% Limit 3.00-3.99 A : 589 36.9% Limit 4.00-4.99 A : 779 48.8% Limit 5.00-5.99 A : 170 10.6% Limit 6.00- A : 6 0.4% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 82 residues. Standard RDC distances defined. Distance restraint file "cycle3.upl" read, 1597 upper limits, 2275 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 1 stereospecific assignment added. 1 stereospecific assignment added. 2 stereospecific assignments added. 4 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "cycle.aco" read, 1264 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 5 s, f = 10.1780. Structure annealed in 5 s, f = 9.09592. Structure annealed in 5 s, f = 10.0493. Structure annealed in 5 s, f = 11.9117. Structure annealed in 5 s, f = 53.0860. Structure annealed in 5 s, f = 10.2268. Structure annealed in 5 s, f = 18.3989. Structure annealed in 5 s, f = 10.2205. Structure annealed in 5 s, f = 12.8447. Structure annealed in 5 s, f = 12.1180. Structure annealed in 5 s, f = 10.2500. Structure annealed in 5 s, f = 10.5211. Structure annealed in 5 s, f = 10.1678. Structure annealed in 5 s, f = 9.46272. Structure annealed in 5 s, f = 10.1147. Structure annealed in 5 s, f = 10.7490. Structure annealed in 5 s, f = 9.81141. Structure annealed in 5 s, f = 17.3969. Structure annealed in 5 s, f = 9.76708. Structure annealed in 5 s, f = 10.9364. Structure annealed in 5 s, f = 14.3878. Structure annealed in 5 s, f = 10.5461. Structure annealed in 5 s, f = 12.6752. Structure annealed in 5 s, f = 11.4664. Structure annealed in 5 s, f = 13.0095. Structure annealed in 5 s, f = 9.74833. Structure annealed in 5 s, f = 9.87632. Structure annealed in 5 s, f = 14.1834. Structure annealed in 5 s, f = 10.2800. Structure annealed in 5 s, f = 14.4514. Structure annealed in 5 s, f = 11.5689. Structure annealed in 5 s, f = 17.4417. Structure annealed in 5 s, f = 15.3183. Structure annealed in 5 s, f = 9.57926. Structure annealed in 5 s, f = 14.8660. Structure annealed in 5 s, f = 11.3743. Structure annealed in 5 s, f = 9.47417. Structure annealed in 5 s, f = 8.98625. Structure annealed in 5 s, f = 11.4588. Structure annealed in 5 s, f = 12.1944. Structure annealed in 5 s, f = 10.7000. Structure annealed in 5 s, f = 10.3289. Structure annealed in 5 s, f = 15.8961. Structure annealed in 5 s, f = 10.7183. Structure annealed in 5 s, f = 10.1903. Structure annealed in 5 s, f = 10.4205. Structure annealed in 5 s, f = 12.5480. Structure annealed in 5 s, f = 11.5356. Structure annealed in 5 s, f = 17.4346. Structure annealed in 5 s, f = 11.6121. Structure annealed in 5 s, f = 10.3788. Structure annealed in 5 s, f = 10.8906. Structure annealed in 5 s, f = 10.5824. Structure annealed in 5 s, f = 15.1737. Structure annealed in 5 s, f = 13.4318. Structure annealed in 5 s, f = 9.75352. Structure annealed in 5 s, f = 9.96921. Structure annealed in 5 s, f = 11.6112. Structure annealed in 5 s, f = 10.5013. Structure annealed in 5 s, f = 13.2813. Structure annealed in 5 s, f = 11.8918. Structure annealed in 5 s, f = 10.4234. Structure annealed in 5 s, f = 18.0229. Structure annealed in 5 s, f = 13.0777. Structure annealed in 5 s, f = 9.94156. Structure annealed in 5 s, f = 13.0991. Structure annealed in 5 s, f = 13.2936. Structure annealed in 5 s, f = 12.8785. Structure annealed in 5 s, f = 10.9672. Structure annealed in 5 s, f = 10.6597. Structure annealed in 5 s, f = 54.5189. Structure annealed in 5 s, f = 14.4333. Structure annealed in 5 s, f = 10.9991. Structure annealed in 5 s, f = 9.82934. Structure annealed in 5 s, f = 9.48202. Structure annealed in 5 s, f = 12.4639. Structure annealed in 5 s, f = 17.0823. Structure annealed in 5 s, f = 14.2990. Structure annealed in 5 s, f = 13.1328. Structure annealed in 5 s, f = 12.0726. Structure annealed in 5 s, f = 13.9025. Structure annealed in 5 s, f = 11.9521. Structure annealed in 5 s, f = 12.6551. Structure annealed in 5 s, f = 12.9271. Structure annealed in 5 s, f = 10.6295. Structure annealed in 5 s, f = 9.42249. Structure annealed in 5 s, f = 10.5769. Structure annealed in 5 s, f = 20.4223. Structure annealed in 5 s, f = 13.8583. Structure annealed in 5 s, f = 9.91492. Structure annealed in 5 s, f = 11.5464. Structure annealed in 5 s, f = 15.2229. Structure annealed in 5 s, f = 10.2928. Structure annealed in 5 s, f = 12.0920. Structure annealed in 5 s, f = 10.7261. Structure annealed in 5 s, f = 10.1223. Structure annealed in 5 s, f = 13.7790. Structure annealed in 5 s, f = 13.3320. Structure annealed in 5 s, f = 10.0941. Structure annealed in 5 s, f = 12.8766. 100 structures finished in 16 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 9.00 165 0.0412 0.85 3 8.0 0.36 0 0.5872 4.04 0 0.5850 2.55 2 9.11 157 0.0414 0.78 4 7.6 0.35 0 0.6087 3.43 0 0.6412 3.29 3 9.42 168 0.0432 0.91 3 6.9 0.35 0 0.4345 2.96 0 0.5774 2.64 4 9.45 163 0.0421 0.77 5 8.4 0.35 1 0.7130 5.33 0 0.5373 2.66 5 9.47 160 0.0420 0.72 4 8.6 0.35 0 0.5337 3.51 0 0.5620 3.00 6 9.48 153 0.0417 0.83 7 7.7 0.34 1 1.2138 9.31 0 0.5822 2.42 7 9.60 157 0.0425 0.84 4 8.7 0.35 0 0.4144 2.66 0 0.5198 2.20 8 9.75 154 0.0419 0.83 5 8.4 0.36 2 1.2699 9.03 0 0.6594 3.15 9 9.76 160 0.0421 0.80 7 8.5 0.35 2 1.1791 7.77 0 0.6116 3.57 10 9.78 160 0.0434 0.90 3 8.4 0.35 0 0.4446 3.25 0 0.6889 3.46 11 9.83 170 0.0433 0.84 5 8.1 0.35 0 0.5393 4.21 0 0.5077 3.09 12 9.85 170 0.0434 0.86 5 8.3 0.36 0 0.4378 2.78 0 0.5577 2.97 13 9.88 158 0.0421 0.78 7 8.4 0.35 1 1.1393 9.33 0 0.6467 4.45 14 9.91 155 0.0420 0.71 6 8.9 0.36 1 1.0606 8.74 0 0.7554 3.65 15 9.94 159 0.0429 0.82 6 8.0 0.35 1 1.1899 9.24 0 0.6270 3.88 16 9.97 159 0.0424 0.71 7 8.7 0.35 1 1.0994 8.95 0 0.6316 3.23 17 10.05 162 0.0434 0.89 5 8.6 0.35 1 1.0295 7.84 0 0.7060 4.06 18 10.11 164 0.0433 0.81 6 9.0 0.34 0 0.3395 2.15 0 0.4985 3.62 19 10.13 167 0.0430 0.78 6 8.7 0.36 1 1.2011 9.00 0 0.6934 2.82 20 10.14 159 0.0431 0.78 8 9.0 0.33 1 0.8457 5.56 0 0.5078 2.34 Ave 9.73 161 0.0425 0.81 5 8.3 0.35 1 0.8140 5.95 0 0.6048 3.15 +/- 0.32 5 0.0007 0.06 1 0.5 0.01 1 0.3280 2.71 0 0.0717 0.59 Min 9.00 153 0.0412 0.71 3 6.9 0.33 0 0.3395 2.15 0 0.4985 2.20 Max 10.14 170 0.0434 0.91 8 9.0 0.36 2 1.2699 9.33 0 0.7554 4.45 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.974 +/- 0.002 (0.971..0.978, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.859 +/- 0.777 % (20.256..23.233) Q normalized by tensor : 18.205 +/- 0.675 % (16.489..19.268) Alignment tensor magnitude : 13.297 +/- 0.140 Hz (13.035..13.521, best 13.521; input 13.280) Alignment tensor rhombicity : 0.339 +/- 0.024 (0.286..0.374, best 0.365; input 0.252) Orientation 2: Correlation coefficient : 0.953 +/- 0.004 (0.945..0.962, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.188 +/- 1.435 % (26.336..31.810) Q normalized by tensor : 24.688 +/- 1.342 % (22.239..27.462) Alignment tensor magnitude : -1.112 +/- 0.016 Hz (-1.082..-1.136, best -1.135; input -1.255) Alignment tensor rhombicity : 0.491 +/- 0.030 (0.428..0.528, best 0.428; input 0.336) Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 21 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, 82 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. 950 of 950 peaks, 950 of 950 assignments selected. Volume of 950 peaks set. Calibration constant for peak list 1: 8.62E+06 Upper limit set for 950 peaks. Distance bounds: All : 950 100.0% Intraresidue, |i-j|=0 : 401 42.2% Sequential, |i-j|=1 : 322 33.9% Short-range, |i-j|<=1 : 723 76.1% Medium-range, 1<|i-j|<5: 111 11.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 105 11.1% Limit 3.00-3.99 A : 407 42.8% Limit 4.00-4.99 A : 387 40.7% Limit 5.00-5.99 A : 47 4.9% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. 3098 of 4048 peaks, 3098 of 4048 assignments selected. Volume of 3098 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 3098 peaks. Distance bounds: All : 3098 100.0% Intraresidue, |i-j|=0 : 2031 65.6% Sequential, |i-j|=1 : 214 6.9% Short-range, |i-j|<=1 : 2245 72.5% Medium-range, 1<|i-j|<5: 163 5.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 610 19.7% Limit 3.00-3.99 A : 1130 36.5% Limit 4.00-4.99 A : 1094 35.3% Limit 5.00-5.99 A : 250 8.1% Limit 6.00- A : 13 0.4% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. 168 of 4216 peaks, 168 of 4216 assignments selected. Volume of 168 peaks set. Calibration constant for peak list 3: 6.00E+06 Upper limit set for 168 peaks. Distance bounds: All : 168 100.0% Intraresidue, |i-j|=0 : 65 38.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 65 38.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 29 17.3% Limit 3.00-3.99 A : 64 38.1% Limit 4.00-4.99 A : 71 42.3% Limit 5.00-5.99 A : 2 1.2% Limit 6.00- A : 1 0.6% 4216 of 4216 peaks, 4216 of 4216 assignments selected. 0 of 4216 peaks, 0 of 4216 assignments selected. Assignment of 4216 peaks deleted. 4216 of 4216 peaks, 4216 of 4216 assignments selected. Distance restraint file "cycle3.upl" read, 1597 upper limits, 2275 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 4556 upper limits, 4556 assignments. 3684 upper limits added, 53/15 at lower/upper bound, average 4.05 A. 1494 duplicate distance restraints deleted. 637 distance restraints deleted. Distance restraint file "cycle4.upl" written, 1553 upper limits, 2153 assignments. Distance bounds: All : 1553 100.0% Intraresidue, |i-j|=0 : 429 27.6% Sequential, |i-j|=1 : 361 23.2% Short-range, |i-j|<=1 : 790 50.9% Medium-range, 1<|i-j|<5: 450 29.0% Long-range, |i-j|>=5 : 313 20.2% Limit -2.99 A : 45 2.9% Limit 3.00-3.99 A : 522 33.6% Limit 4.00-4.99 A : 746 48.0% Limit 5.00-5.99 A : 232 14.9% Limit 6.00- A : 8 0.5% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 82 residues. Standard RDC distances defined. Distance restraint file "cycle4.upl" read, 1553 upper limits, 2153 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 1 stereospecific assignment added. 1 stereospecific assignment added. 2 stereospecific assignments added. 4 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "cycle.aco" read, 1264 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 5 s, f = 4.60139. Structure annealed in 5 s, f = 0.967070. Structure annealed in 5 s, f = 51.7789. Structure annealed in 5 s, f = 2.55010. Structure annealed in 5 s, f = 1.12910. Structure annealed in 5 s, f = 2.70706. Structure annealed in 5 s, f = 4.11247. Structure annealed in 5 s, f = 2.71129. Structure annealed in 5 s, f = 1.46591. Structure annealed in 5 s, f = 3.29413. Structure annealed in 5 s, f = 1.13401. Structure annealed in 5 s, f = 3.73114. Structure annealed in 5 s, f = 1.77650. Structure annealed in 5 s, f = 4.46093. Structure annealed in 5 s, f = 1.19039. Structure annealed in 5 s, f = 3.79612. Structure annealed in 5 s, f = 5.06232. Structure annealed in 5 s, f = 1.61362. Structure annealed in 5 s, f = 1.19173. Structure annealed in 5 s, f = 0.914874. Structure annealed in 5 s, f = 5.29346. Structure annealed in 5 s, f = 2.03706. Structure annealed in 5 s, f = 3.97527. Structure annealed in 5 s, f = 1.78686. Structure annealed in 5 s, f = 1.40962. Structure annealed in 5 s, f = 1.47311. Structure annealed in 5 s, f = 0.509650. Structure annealed in 5 s, f = 1.94504. Structure annealed in 5 s, f = 3.16900. Structure annealed in 5 s, f = 1.52951. Structure annealed in 5 s, f = 1.55754. Structure annealed in 5 s, f = 1.15235. Structure annealed in 5 s, f = 1.57777. Structure annealed in 5 s, f = 1.12857. Structure annealed in 5 s, f = 1.45146. Structure annealed in 5 s, f = 3.40859. Structure annealed in 5 s, f = 1.62524. Structure annealed in 5 s, f = 1.35533. Structure annealed in 5 s, f = 6.56751. Structure annealed in 5 s, f = 1.05692. Structure annealed in 5 s, f = 1.12756. Structure annealed in 5 s, f = 1.57061. Structure annealed in 5 s, f = 3.69310. Structure annealed in 5 s, f = 2.04895. Structure annealed in 5 s, f = 4.28312. Structure annealed in 5 s, f = 3.28458. Structure annealed in 5 s, f = 0.830264. Structure annealed in 5 s, f = 0.902239. Structure annealed in 5 s, f = 1.86387. Structure annealed in 5 s, f = 0.590105. Structure annealed in 5 s, f = 3.20647. Structure annealed in 5 s, f = 1.08531. Structure annealed in 5 s, f = 0.663812. Structure annealed in 5 s, f = 1.03891. Structure annealed in 5 s, f = 1.05742. Structure annealed in 5 s, f = 1.43707. Structure annealed in 5 s, f = 1.56884. Structure annealed in 5 s, f = 0.895779. Structure annealed in 5 s, f = 4.86313. Structure annealed in 5 s, f = 4.04778. Structure annealed in 5 s, f = 2.70792. Structure annealed in 5 s, f = 2.40129. Structure annealed in 5 s, f = 1.38843. Structure annealed in 5 s, f = 2.88706. Structure annealed in 5 s, f = 3.60075. Structure annealed in 5 s, f = 1.09753. Structure annealed in 5 s, f = 0.712812. Structure annealed in 5 s, f = 1.02051. Structure annealed in 5 s, f = 0.993307. Structure annealed in 5 s, f = 1.35309. Structure annealed in 5 s, f = 1.48926. Structure annealed in 5 s, f = 1.87407. Structure annealed in 5 s, f = 4.77321. Structure annealed in 5 s, f = 2.96475. Structure annealed in 5 s, f = 2.56619. Structure annealed in 5 s, f = 0.565833. Structure annealed in 5 s, f = 1.15296. Structure annealed in 5 s, f = 1.54198. Structure annealed in 5 s, f = 1.96213. Structure annealed in 5 s, f = 4.93070. Structure annealed in 5 s, f = 1.60152. Structure annealed in 5 s, f = 1.13941. Structure annealed in 5 s, f = 1.34125. Structure annealed in 5 s, f = 1.67464. Structure annealed in 5 s, f = 2.35590. Structure annealed in 5 s, f = 1.09731. Structure annealed in 5 s, f = 1.33416. Structure annealed in 5 s, f = 4.01211. Structure annealed in 5 s, f = 1.98109. Structure annealed in 5 s, f = 1.03540. Structure annealed in 5 s, f = 1.53051. Structure annealed in 5 s, f = 1.52603. Structure annealed in 5 s, f = 0.628986. Structure annealed in 5 s, f = 1.11712. Structure annealed in 5 s, f = 0.957298. Structure annealed in 5 s, f = 7.76117. Structure annealed in 5 s, f = 6.90690. Structure annealed in 5 s, f = 1.34987. Structure annealed in 5 s, f = 0.754450. Structure annealed in 5 s, f = 2.37779. 100 structures finished in 16 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 0.51 24 0.0042 0.10 1 2.1 0.27 0 0.2006 1.04 0 0.1292 0.86 2 0.57 26 0.0053 0.13 1 2.3 0.26 0 0.1769 1.25 0 0.0985 0.68 3 0.59 24 0.0050 0.14 1 2.2 0.27 0 0.1763 1.09 0 0.1283 0.83 4 0.63 24 0.0058 0.16 1 2.3 0.26 0 0.3301 1.61 0 0.0937 0.53 5 0.66 29 0.0062 0.24 1 2.5 0.27 0 0.0782 0.62 0 0.1310 0.91 6 0.73 29 0.0058 0.14 1 2.8 0.26 0 0.3246 1.43 0 0.1224 0.56 7 0.75 25 0.0056 0.13 2 2.3 0.26 0 0.2375 1.58 0 0.2212 1.72 8 0.85 39 0.0073 0.19 2 2.8 0.26 0 0.4212 3.48 0 0.1966 0.98 9 0.88 35 0.0074 0.31 1 3.2 0.27 0 0.1198 0.80 0 0.1339 0.92 10 0.90 31 0.0064 0.15 3 3.2 0.28 0 0.0922 0.67 0 0.2161 1.25 11 0.93 39 0.0084 0.24 1 3.2 0.26 0 0.1598 1.10 0 0.1170 0.62 12 0.97 28 0.0079 0.28 1 3.0 0.26 0 0.5550 4.59 0 0.1737 0.83 13 0.98 37 0.0084 0.24 2 3.2 0.27 0 0.1132 0.67 0 0.2112 1.59 14 1.01 50 0.0086 0.27 1 3.3 0.27 0 0.1996 1.57 0 0.2234 1.41 15 1.04 43 0.0103 0.26 1 3.2 0.26 0 0.3922 2.02 0 0.1276 0.90 16 1.06 47 0.0098 0.38 1 3.3 0.27 0 0.1079 0.88 0 0.1508 1.05 17 1.07 36 0.0084 0.23 2 3.3 0.26 0 0.1971 1.32 0 0.2146 1.46 18 1.07 36 0.0067 0.18 2 3.6 0.27 0 0.3939 3.29 0 0.2571 1.38 19 1.07 39 0.0088 0.31 2 3.6 0.27 0 0.1541 0.99 0 0.1922 1.40 20 1.10 50 0.0096 0.26 2 3.2 0.26 0 0.4265 3.23 0 0.1504 0.71 Ave 0.87 35 0.0073 0.22 1 2.9 0.27 0 0.2428 1.66 0 0.1645 1.03 +/- 0.19 8 0.0017 0.07 1 0.5 0.00 0 0.1326 1.08 0 0.0470 0.35 Min 0.51 24 0.0042 0.10 1 2.1 0.26 0 0.0782 0.62 0 0.0937 0.53 Max 1.10 50 0.0103 0.38 3 3.6 0.28 0 0.5550 4.59 0 0.2571 1.72 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.982 +/- 0.002 (0.980..0.986, best in conformer 15) Q = rms(Dcalc-Dobs)/rms(Dobs): 18.118 +/- 0.882 % (16.421..19.379) Q normalized by tensor : 15.333 +/- 0.786 % (13.713..16.493) Alignment tensor magnitude : 13.185 +/- 0.112 Hz (12.977..13.380, best 13.326; input 13.280) Alignment tensor rhombicity : 0.306 +/- 0.022 (0.254..0.351, best 0.318; input 0.252) Orientation 2: Correlation coefficient : 0.961 +/- 0.006 (0.947..0.972, best in conformer 2) Q = rms(Dcalc-Dobs)/rms(Dobs): 26.737 +/- 1.855 % (22.537..30.901) Q normalized by tensor : 22.526 +/- 1.765 % (18.545..25.884) Alignment tensor magnitude : -1.142 +/- 0.017 Hz (-1.106..-1.167, best -1.167; input -1.255) Alignment tensor rhombicity : 0.417 +/- 0.021 (0.359..0.451, best 0.420; input 0.336) Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 21 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, 82 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. 950 of 950 peaks, 950 of 950 assignments selected. Volume of 950 peaks set. Calibration constant for peak list 1: 8.62E+06 Upper limit set for 950 peaks. Distance bounds: All : 950 100.0% Intraresidue, |i-j|=0 : 401 42.2% Sequential, |i-j|=1 : 322 33.9% Short-range, |i-j|<=1 : 723 76.1% Medium-range, 1<|i-j|<5: 111 11.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 105 11.1% Limit 3.00-3.99 A : 407 42.8% Limit 4.00-4.99 A : 387 40.7% Limit 5.00-5.99 A : 47 4.9% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. 3098 of 4048 peaks, 3098 of 4048 assignments selected. Volume of 3098 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 3098 peaks. Distance bounds: All : 3098 100.0% Intraresidue, |i-j|=0 : 2031 65.6% Sequential, |i-j|=1 : 214 6.9% Short-range, |i-j|<=1 : 2245 72.5% Medium-range, 1<|i-j|<5: 163 5.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 610 19.7% Limit 3.00-3.99 A : 1130 36.5% Limit 4.00-4.99 A : 1094 35.3% Limit 5.00-5.99 A : 250 8.1% Limit 6.00- A : 13 0.4% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. 168 of 4216 peaks, 168 of 4216 assignments selected. Volume of 168 peaks set. Calibration constant for peak list 3: 6.00E+06 Upper limit set for 168 peaks. Distance bounds: All : 168 100.0% Intraresidue, |i-j|=0 : 65 38.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 65 38.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 29 17.3% Limit 3.00-3.99 A : 64 38.1% Limit 4.00-4.99 A : 71 42.3% Limit 5.00-5.99 A : 2 1.2% Limit 6.00- A : 1 0.6% 4216 of 4216 peaks, 4216 of 4216 assignments selected. 0 of 4216 peaks, 0 of 4216 assignments selected. Assignment of 4216 peaks deleted. 4216 of 4216 peaks, 4216 of 4216 assignments selected. Distance restraint file "cycle4.upl" read, 1553 upper limits, 2153 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 4556 upper limits, 4556 assignments. 3680 upper limits added, 53/21 at lower/upper bound, average 4.06 A. 1548 duplicate distance restraints deleted. 619 distance restraints deleted. Distance restraint file "cycle5.upl" written, 1513 upper limits, 1989 assignments. Distance bounds: All : 1513 100.0% Intraresidue, |i-j|=0 : 423 28.0% Sequential, |i-j|=1 : 347 22.9% Short-range, |i-j|<=1 : 770 50.9% Medium-range, 1<|i-j|<5: 436 28.8% Long-range, |i-j|>=5 : 307 20.3% Limit -2.99 A : 42 2.8% Limit 3.00-3.99 A : 504 33.3% Limit 4.00-4.99 A : 726 48.0% Limit 5.00-5.99 A : 228 15.1% Limit 6.00- A : 12 0.8% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 82 residues. Standard RDC distances defined. Distance restraint file "cycle5.upl" read, 1513 upper limits, 1989 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 1 stereospecific assignment added. 1 stereospecific assignment added. 2 stereospecific assignments added. 4 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "cycle.aco" read, 1264 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 4 s, f = 1.90243. Structure annealed in 4 s, f = 0.954303. Structure annealed in 5 s, f = 0.321928. Structure annealed in 4 s, f = 0.877204. Structure annealed in 4 s, f = 0.974707. Structure annealed in 5 s, f = 0.590634. Structure annealed in 4 s, f = 0.476728. Structure annealed in 5 s, f = 1.71401. Structure annealed in 4 s, f = 0.654254. Structure annealed in 4 s, f = 1.02100. Structure annealed in 5 s, f = 6.28989. Structure annealed in 5 s, f = 0.447539. Structure annealed in 5 s, f = 34.4711. Structure annealed in 5 s, f = 0.322653. Structure annealed in 4 s, f = 0.948269. Structure annealed in 4 s, f = 0.900303. Structure annealed in 5 s, f = 0.889573. Structure annealed in 5 s, f = 0.594246. Structure annealed in 5 s, f = 1.07021. Structure annealed in 5 s, f = 5.68009. Structure annealed in 4 s, f = 2.05418. Structure annealed in 5 s, f = 0.768186. Structure annealed in 4 s, f = 0.982718. Structure annealed in 5 s, f = 0.775257. Structure annealed in 5 s, f = 0.424748. Structure annealed in 5 s, f = 0.269423. Structure annealed in 4 s, f = 0.625969. Structure annealed in 4 s, f = 0.710991. Structure annealed in 4 s, f = 4.23001. Structure annealed in 4 s, f = 0.474844. Structure annealed in 4 s, f = 0.811546. Structure annealed in 5 s, f = 0.486155. Structure annealed in 5 s, f = 0.299614. Structure annealed in 4 s, f = 0.355826. Structure annealed in 4 s, f = 0.795613. Structure annealed in 4 s, f = 0.409660. Structure annealed in 4 s, f = 0.320321. Structure annealed in 4 s, f = 0.489764. Structure annealed in 5 s, f = 0.327998. Structure annealed in 5 s, f = 0.560344. Structure annealed in 4 s, f = 1.01977. Structure annealed in 5 s, f = 2.98322. Structure annealed in 5 s, f = 0.583687. Structure annealed in 5 s, f = 0.357180. Structure annealed in 4 s, f = 1.61372. Structure annealed in 4 s, f = 1.18192. Structure annealed in 5 s, f = 1.88920. Structure annealed in 5 s, f = 0.617215. Structure annealed in 5 s, f = 0.500951. Structure annealed in 4 s, f = 4.54444. Structure annealed in 4 s, f = 1.22229. Structure annealed in 5 s, f = 0.910181. Structure annealed in 4 s, f = 1.37843. Structure annealed in 4 s, f = 1.47698. Structure annealed in 4 s, f = 0.721333. Structure annealed in 5 s, f = 0.342041. Structure annealed in 5 s, f = 0.842870. Structure annealed in 4 s, f = 1.45139. Structure annealed in 4 s, f = 1.96144. Structure annealed in 4 s, f = 0.718894. Structure annealed in 5 s, f = 0.536814. Structure annealed in 4 s, f = 0.792269. Structure annealed in 5 s, f = 3.65375. Structure annealed in 4 s, f = 0.540218. Structure annealed in 4 s, f = 0.417939. Structure annealed in 5 s, f = 4.72891. Structure annealed in 5 s, f = 3.34557. Structure annealed in 4 s, f = 0.682551. Structure annealed in 4 s, f = 0.335503. Structure annealed in 4 s, f = 1.83581. Structure annealed in 4 s, f = 0.882960. Structure annealed in 4 s, f = 2.33107. Structure annealed in 4 s, f = 2.48234. Structure annealed in 5 s, f = 0.984968. Structure annealed in 4 s, f = 0.405833. Structure annealed in 4 s, f = 1.11838. Structure annealed in 4 s, f = 0.428431. Structure annealed in 5 s, f = 0.686178. Structure annealed in 5 s, f = 5.02251. Structure annealed in 5 s, f = 0.874821. Structure annealed in 4 s, f = 0.962513. Structure annealed in 5 s, f = 2.22078. Structure annealed in 5 s, f = 3.70594. Structure annealed in 4 s, f = 0.304572. Structure annealed in 4 s, f = 1.07038. Structure annealed in 4 s, f = 1.12289. Structure annealed in 4 s, f = 0.944046. Structure annealed in 5 s, f = 0.331514. Structure annealed in 4 s, f = 0.448621. Structure annealed in 5 s, f = 0.336133. Structure annealed in 5 s, f = 4.42812. Structure annealed in 4 s, f = 0.940393. Structure annealed in 5 s, f = 0.416673. Structure annealed in 5 s, f = 0.384081. Structure annealed in 4 s, f = 1.07460. Structure annealed in 4 s, f = 0.855759. Structure annealed in 4 s, f = 0.687319. Structure annealed in 4 s, f = 0.529609. Structure annealed in 5 s, f = 0.354749. Structure annealed in 4 s, f = 1.18955. 100 structures finished in 15 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 0.27 0 0.0003 0.02 2 0.9 0.25 0 0.0343 0.26 0 0.0760 0.58 2 0.30 8 0.0018 0.06 2 1.2 0.26 0 0.0865 0.43 0 0.1033 0.83 3 0.32 4 0.0014 0.05 2 1.1 0.26 0 0.0225 0.13 0 0.1449 1.02 4 0.32 8 0.0032 0.14 2 1.1 0.25 0 0.0220 0.17 0 0.0531 0.30 5 0.32 5 0.0036 0.17 2 1.0 0.26 0 0.0123 0.10 0 0.1036 0.74 6 0.32 4 0.0024 0.11 2 1.2 0.25 0 0.0166 0.11 0 0.1170 0.86 7 0.33 3 0.0026 0.11 2 1.1 0.26 0 0.0577 0.39 0 0.1081 0.67 8 0.33 3 0.0034 0.17 2 1.2 0.26 0 0.1599 1.21 0 0.1332 0.80 9 0.34 3 0.0026 0.13 2 1.2 0.26 0 0.0523 0.32 0 0.0838 0.52 10 0.35 9 0.0031 0.14 2 1.2 0.25 0 0.0202 0.17 0 0.1432 0.95 11 0.36 7 0.0039 0.15 2 1.2 0.26 0 0.0172 0.14 0 0.0967 0.66 12 0.36 4 0.0030 0.15 2 1.3 0.26 0 0.0495 0.37 0 0.1148 0.65 13 0.37 5 0.0021 0.08 2 1.4 0.26 0 0.1496 1.16 0 0.1498 1.03 14 0.37 11 0.0022 0.06 2 1.5 0.26 0 0.0215 0.14 0 0.2532 1.57 15 0.40 10 0.0052 0.23 2 1.2 0.26 0 0.0177 0.11 0 0.1732 1.23 16 0.42 9 0.0027 0.08 2 1.7 0.26 0 0.1400 1.15 0 0.1866 1.32 17 0.42 4 0.0021 0.11 2 1.6 0.26 0 0.0000 0.00 0 0.1094 0.57 18 0.42 5 0.0041 0.21 2 1.5 0.26 0 0.0045 0.04 0 0.0970 0.67 19 0.43 11 0.0049 0.15 2 1.5 0.26 0 0.1710 1.18 0 0.1188 0.74 20 0.43 5 0.0042 0.17 2 1.6 0.25 0 0.0695 0.35 0 0.1899 1.38 Ave 0.36 6 0.0029 0.12 2 1.3 0.26 0 0.0562 0.40 0 0.1278 0.86 +/- 4.55E-02 3 0.0012 0.05 0 0.2 0.00 0 0.0541 0.41 0 0.0450 0.31 Min 0.27 0 0.0003 0.02 2 0.9 0.25 0 0.0000 0.00 0 0.0531 0.30 Max 0.43 11 0.0052 0.23 2 1.7 0.26 0 0.1710 1.21 0 0.2532 1.57 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.986 +/- 0.001 (0.983..0.988, best in conformer 8) Q = rms(Dcalc-Dobs)/rms(Dobs): 16.247 +/- 0.742 % (14.942..18.017) Q normalized by tensor : 13.792 +/- 0.633 % (12.634..15.256) Alignment tensor magnitude : 13.194 +/- 0.151 Hz (12.917..13.514, best 13.228; input 13.280) Alignment tensor rhombicity : 0.288 +/- 0.019 (0.257..0.323, best 0.294; input 0.252) Orientation 2: Correlation coefficient : 0.970 +/- 0.004 (0.963..0.976, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 23.403 +/- 1.553 % (20.879..25.908) Q normalized by tensor : 18.720 +/- 1.405 % (16.210..21.021) Alignment tensor magnitude : -1.218 +/- 0.029 Hz (-1.167..-1.268, best -1.247; input -1.255) Alignment tensor rhombicity : 0.368 +/- 0.028 (0.318..0.427, best 0.392; input 0.336) Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 20 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, 82 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. 950 of 950 peaks, 950 of 950 assignments selected. Volume of 950 peaks set. Calibration constant for peak list 1: 8.62E+06 Upper limit set for 950 peaks. Distance bounds: All : 950 100.0% Intraresidue, |i-j|=0 : 401 42.2% Sequential, |i-j|=1 : 322 33.9% Short-range, |i-j|<=1 : 723 76.1% Medium-range, 1<|i-j|<5: 111 11.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 105 11.1% Limit 3.00-3.99 A : 407 42.8% Limit 4.00-4.99 A : 387 40.7% Limit 5.00-5.99 A : 47 4.9% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. 3098 of 4048 peaks, 3098 of 4048 assignments selected. Volume of 3098 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 3098 peaks. Distance bounds: All : 3098 100.0% Intraresidue, |i-j|=0 : 2031 65.6% Sequential, |i-j|=1 : 214 6.9% Short-range, |i-j|<=1 : 2245 72.5% Medium-range, 1<|i-j|<5: 163 5.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 610 19.7% Limit 3.00-3.99 A : 1130 36.5% Limit 4.00-4.99 A : 1094 35.3% Limit 5.00-5.99 A : 250 8.1% Limit 6.00- A : 13 0.4% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. 168 of 4216 peaks, 168 of 4216 assignments selected. Volume of 168 peaks set. Calibration constant for peak list 3: 6.00E+06 Upper limit set for 168 peaks. Distance bounds: All : 168 100.0% Intraresidue, |i-j|=0 : 65 38.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 65 38.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 29 17.3% Limit 3.00-3.99 A : 64 38.1% Limit 4.00-4.99 A : 71 42.3% Limit 5.00-5.99 A : 2 1.2% Limit 6.00- A : 1 0.6% 4216 of 4216 peaks, 4216 of 4216 assignments selected. 0 of 4216 peaks, 0 of 4216 assignments selected. Assignment of 4216 peaks deleted. 4216 of 4216 peaks, 4216 of 4216 assignments selected. Distance restraint file "cycle5.upl" read, 1513 upper limits, 1989 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 4556 upper limits, 4556 assignments. 3668 upper limits added, 53/19 at lower/upper bound, average 4.05 A. 1589 duplicate distance restraints deleted. 602 distance restraints deleted. Distance restraint file "cycle6.upl" written, 1477 upper limits, 1890 assignments. Distance bounds: All : 1477 100.0% Intraresidue, |i-j|=0 : 426 28.8% Sequential, |i-j|=1 : 340 23.0% Short-range, |i-j|<=1 : 766 51.9% Medium-range, 1<|i-j|<5: 410 27.8% Long-range, |i-j|>=5 : 301 20.4% Limit -2.99 A : 46 3.1% Limit 3.00-3.99 A : 507 34.3% Limit 4.00-4.99 A : 703 47.6% Limit 5.00-5.99 A : 212 14.4% Limit 6.00- A : 9 0.6% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 82 residues. Standard RDC distances defined. Distance restraint file "cycle6.upl" read, 1477 upper limits, 1890 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 1 stereospecific assignment added. 1 stereospecific assignment added. 2 stereospecific assignments added. 4 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "cycle.aco" read, 1264 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 5 s, f = 0.421192. Structure annealed in 4 s, f = 5.76666. Structure annealed in 4 s, f = 3.67433. Structure annealed in 4 s, f = 1.05016. Structure annealed in 4 s, f = 8.26326. Structure annealed in 4 s, f = 0.528061. Structure annealed in 4 s, f = 0.576222. Structure annealed in 5 s, f = 0.361942. Structure annealed in 4 s, f = 5.17119. Structure annealed in 4 s, f = 0.972577. Structure annealed in 4 s, f = 2.98379. Structure annealed in 4 s, f = 0.528640. Structure annealed in 4 s, f = 0.720664. Structure annealed in 4 s, f = 2.23549. Structure annealed in 4 s, f = 0.642968. Structure annealed in 4 s, f = 0.298548. Structure annealed in 4 s, f = 0.305061. Structure annealed in 4 s, f = 0.352040. Structure annealed in 4 s, f = 3.07511. Structure annealed in 5 s, f = 0.268938. Structure annealed in 5 s, f = 6.20522. Structure annealed in 4 s, f = 3.26804. Structure annealed in 5 s, f = 0.312137. Structure annealed in 4 s, f = 3.50832. Structure annealed in 4 s, f = 3.58157. Structure annealed in 4 s, f = 1.32188. Structure annealed in 4 s, f = 0.689239. Structure annealed in 4 s, f = 0.885406. Structure annealed in 4 s, f = 0.629057. Structure annealed in 4 s, f = 0.799704. Structure annealed in 4 s, f = 0.506304. Structure annealed in 4 s, f = 3.09222. Structure annealed in 5 s, f = 0.315984. Structure annealed in 4 s, f = 0.296040. Structure annealed in 4 s, f = 4.31142. Structure annealed in 4 s, f = 0.462166. Structure annealed in 4 s, f = 0.387936. Structure annealed in 4 s, f = 0.295901. Structure annealed in 4 s, f = 0.529268. Structure annealed in 4 s, f = 0.269209. Structure annealed in 4 s, f = 0.786305. Structure annealed in 4 s, f = 0.562610. Structure annealed in 4 s, f = 0.790430. Structure annealed in 4 s, f = 0.587569. Structure annealed in 4 s, f = 0.259337. Structure annealed in 4 s, f = 3.08842. Structure annealed in 4 s, f = 2.25845. Structure annealed in 5 s, f = 3.87915. Structure annealed in 4 s, f = 2.68517. Structure annealed in 4 s, f = 3.15565. Structure annealed in 4 s, f = 0.883543. Structure annealed in 4 s, f = 0.344279. Structure annealed in 4 s, f = 1.06257. Structure annealed in 5 s, f = 0.302340. Structure annealed in 4 s, f = 0.858514. Structure annealed in 4 s, f = 0.649037. Structure annealed in 4 s, f = 0.458029. Structure annealed in 4 s, f = 0.426952. Structure annealed in 5 s, f = 0.260088. Structure annealed in 4 s, f = 0.643363. Structure annealed in 4 s, f = 0.472968. Structure annealed in 5 s, f = 0.366441. Structure annealed in 5 s, f = 0.288244. Structure annealed in 4 s, f = 3.65002. Structure annealed in 4 s, f = 3.55217. Structure annealed in 4 s, f = 0.640278. Structure annealed in 5 s, f = 9.17175. Structure annealed in 4 s, f = 1.90645. Structure annealed in 4 s, f = 3.23530. Structure annealed in 4 s, f = 0.356384. Structure annealed in 5 s, f = 0.292720. Structure annealed in 4 s, f = 0.680058. Structure annealed in 4 s, f = 1.91982. Structure annealed in 4 s, f = 1.14617. Structure annealed in 5 s, f = 0.333739. Structure annealed in 4 s, f = 0.454907. Structure annealed in 4 s, f = 1.16982. Structure annealed in 4 s, f = 0.353607. Structure annealed in 4 s, f = 0.716842. Structure annealed in 4 s, f = 0.606074. Structure annealed in 4 s, f = 1.96482. Structure annealed in 4 s, f = 0.433397. Structure annealed in 4 s, f = 0.861254. Structure annealed in 4 s, f = 0.942262. Structure annealed in 4 s, f = 0.455411. Structure annealed in 4 s, f = 0.441675. Structure annealed in 4 s, f = 1.03472. Structure annealed in 4 s, f = 0.300012. Structure annealed in 4 s, f = 1.83185. Structure annealed in 4 s, f = 0.975643. Structure annealed in 4 s, f = 0.262396. Structure annealed in 4 s, f = 0.900902. Structure annealed in 4 s, f = 0.832605. Structure annealed in 5 s, f = 0.273530. Structure annealed in 4 s, f = 1.01498. Structure annealed in 4 s, f = 0.837863. Structure annealed in 4 s, f = 0.269267. Structure annealed in 4 s, f = 0.712451. Structure annealed in 4 s, f = 2.21539. Structure annealed in 4 s, f = 1.17763. 100 structures finished in 16 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 0.26 0 0.0001 0.00 2 0.7 0.26 0 0.0000 0.00 0 0.0697 0.41 2 0.26 0 0.0002 0.01 2 0.7 0.26 0 0.0004 0.00 0 0.1131 0.81 3 0.26 0 0.0001 0.01 2 0.7 0.26 0 0.0000 0.00 0 0.1190 0.78 4 0.27 2 0.0013 0.06 2 0.8 0.25 0 0.0145 0.12 0 0.1112 0.77 5 0.27 0 0.0003 0.01 2 0.9 0.26 0 0.0000 0.00 0 0.0557 0.37 6 0.27 2 0.0019 0.10 2 0.7 0.26 0 0.0813 0.68 0 0.2790 1.65 7 0.28 3 0.0012 0.05 2 0.8 0.26 0 0.0019 0.02 0 0.0852 0.49 8 0.29 5 0.0018 0.08 2 1.0 0.25 0 0.0379 0.31 0 0.1675 0.82 9 0.29 2 0.0027 0.15 2 0.8 0.26 0 0.0041 0.03 0 0.0928 0.69 10 0.30 2 0.0008 0.04 2 1.0 0.26 0 0.0000 0.00 0 0.0885 0.58 11 0.30 4 0.0026 0.14 2 0.9 0.26 0 0.0538 0.44 0 0.0722 0.51 12 0.30 4 0.0032 0.15 2 0.8 0.26 0 0.0229 0.19 0 0.0473 0.22 13 0.30 5 0.0032 0.14 2 0.8 0.26 0 0.0970 0.81 0 0.1242 0.72 14 0.30 2 0.0025 0.14 2 0.9 0.26 0 0.0000 0.00 0 0.1062 0.77 15 0.31 5 0.0034 0.14 2 0.8 0.26 0 0.0000 0.00 0 0.0730 0.51 16 0.31 7 0.0035 0.14 2 0.9 0.26 0 0.0000 0.00 0 0.0486 0.36 17 0.32 8 0.0022 0.06 2 1.2 0.26 0 0.0876 0.71 0 0.0814 0.45 18 0.32 4 0.0031 0.13 2 0.9 0.26 0 0.0030 0.02 0 0.0836 0.36 19 0.36 7 0.0030 0.12 2 1.3 0.26 0 0.0959 0.79 0 0.0614 0.31 20 0.37 11 0.0047 0.18 2 1.0 0.26 0 0.0337 0.28 0 0.0835 0.41 Ave 0.30 4 0.0021 0.09 2 0.9 0.26 0 0.0267 0.22 0 0.0982 0.60 +/- 2.87E-02 3 0.0013 0.06 0 0.2 0.00 0 0.0353 0.29 0 0.0502 0.30 Min 0.26 0 0.0001 0.00 2 0.7 0.25 0 0.0000 0.00 0 0.0473 0.22 Max 0.37 11 0.0047 0.18 2 1.3 0.26 0 0.0970 0.81 0 0.2790 1.65 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.987 +/- 0.002 (0.984..0.990, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 15.594 +/- 1.046 % (13.670..17.154) Q normalized by tensor : 13.339 +/- 0.978 % (11.770..14.883) Alignment tensor magnitude : 13.158 +/- 0.170 Hz (12.919..13.588, best 13.191; input 13.280) Alignment tensor rhombicity : 0.265 +/- 0.023 (0.210..0.322, best 0.210; input 0.252) Orientation 2: Correlation coefficient : 0.973 +/- 0.004 (0.962..0.978, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.193 +/- 1.511 % (20.196..26.183) Q normalized by tensor : 17.644 +/- 1.375 % (15.786..21.425) Alignment tensor magnitude : -1.233 +/- 0.030 Hz (-1.182..-1.287, best -1.220; input -1.255) Alignment tensor rhombicity : 0.343 +/- 0.016 (0.304..0.376, best 0.319; input 0.336) Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 21 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, 82 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. 950 of 950 peaks, 950 of 950 assignments selected. Volume of 950 peaks set. Calibration constant for peak list 1: 8.62E+06 Upper limit set for 950 peaks. Distance bounds: All : 950 100.0% Intraresidue, |i-j|=0 : 401 42.2% Sequential, |i-j|=1 : 322 33.9% Short-range, |i-j|<=1 : 723 76.1% Medium-range, 1<|i-j|<5: 111 11.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 105 11.1% Limit 3.00-3.99 A : 407 42.8% Limit 4.00-4.99 A : 387 40.7% Limit 5.00-5.99 A : 47 4.9% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1516. *** WARNING: Inconsistent heavy atom assignment for peak 1517. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1521. *** WARNING: Inconsistent heavy atom assignment for peak 1522. *** WARNING: Inconsistent heavy atom assignment for peak 1523. *** WARNING: Inconsistent heavy atom assignment for peak 1706. *** WARNING: Inconsistent heavy atom assignment for peak 1707. *** WARNING: Inconsistent heavy atom assignment for peak 1708. *** WARNING: Inconsistent heavy atom assignment for peak 1709. *** WARNING: Inconsistent heavy atom assignment for peak 1712. *** WARNING: Inconsistent heavy atom assignment for peak 1713. *** WARNING: Inconsistent heavy atom assignment for peak 1714. *** WARNING: Inconsistent heavy atom assignment for peak 1715. *** WARNING: Inconsistent heavy atom assignment for peak 2615. *** WARNING: Inconsistent heavy atom assignment for peak 2616. *** WARNING: Inconsistent heavy atom assignment for peak 2619. *** WARNING: Inconsistent heavy atom assignment for peak 2621. *** WARNING: Inconsistent heavy atom assignment for peak 2622. *** WARNING: Inconsistent heavy atom assignment for peak 2815. *** WARNING: Inconsistent heavy atom assignment for peak 2816. *** WARNING: Inconsistent heavy atom assignment for peak 2818. *** WARNING: Inconsistent heavy atom assignment for peak 2819. *** WARNING: Inconsistent heavy atom assignment for peak 2820. *** WARNING: Inconsistent heavy atom assignment for peak 2821. *** WARNING: Inconsistent heavy atom assignment for peak 2822. *** WARNING: Inconsistent heavy atom assignment for peak 4162. *** WARNING: Inconsistent heavy atom assignment for peak 4163. *** WARNING: Inconsistent heavy atom assignment for peak 4164. *** WARNING: Inconsistent heavy atom assignment for peak 4169. *** WARNING: Inconsistent heavy atom assignment for peak 4177. *** WARNING: Inconsistent heavy atom assignment for peak 4215. *** WARNING: Inconsistent heavy atom assignment for peak 4216. *** WARNING: Inconsistent heavy atom assignment for peak 4217. *** WARNING: Inconsistent heavy atom assignment for peak 4634. *** WARNING: Inconsistent heavy atom assignment for peak 4644. *** WARNING: Inconsistent heavy atom assignment for peak 4645. *** WARNING: Inconsistent heavy atom assignment for peak 4646. Peak list "cnoeabs.peaks" read, 3098 peaks, 2408 assignments. 3098 of 4048 peaks, 3098 of 4048 assignments selected. Volume of 3098 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 3098 peaks. Distance bounds: All : 3098 100.0% Intraresidue, |i-j|=0 : 2031 65.6% Sequential, |i-j|=1 : 214 6.9% Short-range, |i-j|<=1 : 2245 72.5% Medium-range, 1<|i-j|<5: 163 5.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 610 19.7% Limit 3.00-3.99 A : 1130 36.5% Limit 4.00-4.99 A : 1094 35.3% Limit 5.00-5.99 A : 250 8.1% Limit 6.00- A : 13 0.4% Chemical shift list "noec_sw.prot" read, 740 chemical shifts. Peak list "aronoe.peaks" read, 168 peaks, 65 assignments. 168 of 4216 peaks, 168 of 4216 assignments selected. Volume of 168 peaks set. Calibration constant for peak list 3: 6.00E+06 Upper limit set for 168 peaks. Distance bounds: All : 168 100.0% Intraresidue, |i-j|=0 : 65 38.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 65 38.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 29 17.3% Limit 3.00-3.99 A : 64 38.1% Limit 4.00-4.99 A : 71 42.3% Limit 5.00-5.99 A : 2 1.2% Limit 6.00- A : 1 0.6% 4216 of 4216 peaks, 4216 of 4216 assignments selected. 0 of 4216 peaks, 0 of 4216 assignments selected. Assignment of 4216 peaks deleted. 4216 of 4216 peaks, 4216 of 4216 assignments selected. Distance restraint file "cycle6.upl" read, 1477 upper limits, 1890 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 4556 upper limits, 4556 assignments. 950 of 4216 peaks, 1114 of 6464 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 950 peaks, 1105 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 950 peaks, 834 assignments. 3098 of 4216 peaks, 5164 of 6464 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 3098 peaks, 5118 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 3098 peaks, 2408 assignments. 168 of 4216 peaks, 186 of 6464 assignments selected. Peak list "aronoe-cycle7.peaks" written, 168 peaks, 175 assignments. Peak list "aronoe-cycle7-ref.peaks" written, 168 peaks, 65 assignments. 3665 upper limits added, 53/19 at lower/upper bound, average 4.05 A. 1575 duplicate distance restraints deleted. 426 ambiguous distance restraints replaced by 695 unambiguous ones. 901 distance restraints deleted. Distance restraint file "cycle7.upl" written, 1458 upper limits, 1458 assignments. Distance bounds: All : 1458 100.0% Intraresidue, |i-j|=0 : 412 28.3% Sequential, |i-j|=1 : 339 23.3% Short-range, |i-j|<=1 : 751 51.5% Medium-range, 1<|i-j|<5: 407 27.9% Long-range, |i-j|>=5 : 300 20.6% Limit -2.99 A : 33 2.3% Limit 3.00-3.99 A : 456 31.3% Limit 4.00-4.99 A : 655 44.9% Limit 5.00-5.99 A : 281 19.3% Limit 6.00- A : 33 2.3% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 82 residues. Standard RDC distances defined. Distance restraint file "cycle7.upl" read, 1458 upper limits, 1458 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 1 stereospecific assignment added. 1 stereospecific assignment added. 2 stereospecific assignments added. 4 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "cycle.aco" read, 1264 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 4 s, f = 0.395602. Structure annealed in 4 s, f = 0.379350. Structure annealed in 4 s, f = 0.358380. Structure annealed in 4 s, f = 1.00018. Structure annealed in 4 s, f = 0.569957. Structure annealed in 4 s, f = 1.00004. Structure annealed in 4 s, f = 0.953548. Structure annealed in 4 s, f = 0.309894. Structure annealed in 4 s, f = 0.907156. Structure annealed in 4 s, f = 0.297031. Structure annealed in 4 s, f = 0.419653. Structure annealed in 4 s, f = 0.425100. Structure annealed in 4 s, f = 0.832710. Structure annealed in 4 s, f = 0.447296. Structure annealed in 4 s, f = 5.77039. Structure annealed in 4 s, f = 0.606930. Structure annealed in 4 s, f = 1.73925. Structure annealed in 4 s, f = 0.948377. Structure annealed in 4 s, f = 1.31804. Structure annealed in 4 s, f = 0.770900. Structure annealed in 4 s, f = 0.319097. Structure annealed in 4 s, f = 1.25009. Structure annealed in 4 s, f = 0.715094. Structure annealed in 4 s, f = 0.687341. Structure annealed in 4 s, f = 0.529736. Structure annealed in 4 s, f = 0.486461. Structure annealed in 4 s, f = 0.620131. Structure annealed in 4 s, f = 0.973665. Structure annealed in 4 s, f = 0.845511. Structure annealed in 4 s, f = 0.719078. Structure annealed in 4 s, f = 0.561549. Structure annealed in 4 s, f = 3.75781. Structure annealed in 4 s, f = 0.649837. Structure annealed in 4 s, f = 0.557475. Structure annealed in 4 s, f = 1.02038. Structure annealed in 4 s, f = 2.26832. Structure annealed in 4 s, f = 0.370511. Structure annealed in 4 s, f = 1.11461. Structure annealed in 4 s, f = 1.64168. Structure annealed in 4 s, f = 0.484906. Structure annealed in 4 s, f = 2.33583. Structure annealed in 4 s, f = 0.727201. Structure annealed in 4 s, f = 1.45254. Structure annealed in 4 s, f = 3.88107. Structure annealed in 4 s, f = 1.09928. Structure annealed in 4 s, f = 0.989902. Structure annealed in 4 s, f = 2.89521. Structure annealed in 4 s, f = 0.530180. Structure annealed in 4 s, f = 0.384777. Structure annealed in 4 s, f = 4.44415. Structure annealed in 4 s, f = 0.402784. Structure annealed in 4 s, f = 0.881488. Structure annealed in 4 s, f = 3.61980. Structure annealed in 4 s, f = 1.75397. Structure annealed in 4 s, f = 0.477022. Structure annealed in 4 s, f = 0.357324. Structure annealed in 4 s, f = 0.307007. Structure annealed in 4 s, f = 1.52746. Structure annealed in 4 s, f = 1.55680. Structure annealed in 4 s, f = 0.457912. Structure annealed in 4 s, f = 0.428662. Structure annealed in 4 s, f = 7.60572. Structure annealed in 4 s, f = 2.34738. Structure annealed in 4 s, f = 0.490397. Structure annealed in 4 s, f = 0.483836. Structure annealed in 4 s, f = 1.95821. Structure annealed in 4 s, f = 0.554974. Structure annealed in 4 s, f = 0.700875. Structure annealed in 4 s, f = 0.794205. Structure annealed in 4 s, f = 6.26646. Structure annealed in 4 s, f = 4.69791. Structure annealed in 4 s, f = 1.07226. Structure annealed in 4 s, f = 1.01261. Structure annealed in 4 s, f = 0.734919. Structure annealed in 4 s, f = 0.420770. Structure annealed in 4 s, f = 0.586282. Structure annealed in 4 s, f = 0.445193. Structure annealed in 4 s, f = 2.67292. Structure annealed in 4 s, f = 6.96124. Structure annealed in 4 s, f = 1.76844. Structure annealed in 4 s, f = 0.621194. Structure annealed in 4 s, f = 13.6181. Structure annealed in 4 s, f = 0.376871. Structure annealed in 4 s, f = 1.08977. Structure annealed in 4 s, f = 0.508925. Structure annealed in 4 s, f = 0.457768. Structure annealed in 4 s, f = 2.63072. Structure annealed in 4 s, f = 0.298620. Structure annealed in 4 s, f = 0.502319. Structure annealed in 4 s, f = 0.330859. Structure annealed in 4 s, f = 4.91479. Structure annealed in 4 s, f = 1.62514. Structure annealed in 4 s, f = 0.697844. Structure annealed in 4 s, f = 0.407578. Structure annealed in 4 s, f = 0.363888. Structure annealed in 4 s, f = 0.654665. Structure annealed in 4 s, f = 4.03639. Structure annealed in 4 s, f = 1.58530. Structure annealed in 4 s, f = 0.433442. Structure annealed in 4 s, f = 0.608348. 100 structures finished in 15 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 0.30 5 0.0034 0.10 2 0.9 0.26 0 0.0000 0.00 0 0.1620 1.34 2 0.30 3 0.0027 0.10 2 0.9 0.26 0 0.0012 0.01 0 0.1456 1.19 3 0.31 4 0.0034 0.15 2 0.9 0.25 0 0.0000 0.00 0 0.0542 0.28 4 0.31 4 0.0036 0.15 2 0.8 0.26 0 0.0102 0.06 0 0.1188 0.82 5 0.32 5 0.0034 0.15 2 1.0 0.26 0 0.0029 0.02 0 0.1901 1.26 6 0.33 9 0.0033 0.10 2 1.0 0.26 0 0.1805 1.51 0 0.0984 0.77 7 0.36 4 0.0055 0.25 2 1.0 0.26 0 0.0000 0.00 0 0.1675 1.38 8 0.37 10 0.0045 0.14 2 1.4 0.25 0 0.0239 0.20 0 0.0623 0.35 9 0.37 6 0.0038 0.14 2 1.2 0.26 0 0.0386 0.32 0 0.0582 0.34 10 0.37 6 0.0049 0.16 2 0.9 0.25 0 0.0000 0.00 0 0.1015 0.57 11 0.38 5 0.0055 0.18 2 1.0 0.26 0 0.0236 0.19 0 0.1370 0.99 12 0.38 5 0.0058 0.20 2 1.1 0.26 0 0.0000 0.00 0 0.1379 0.91 13 0.39 12 0.0049 0.14 2 1.3 0.25 0 0.0115 0.10 0 0.1368 0.88 14 0.40 15 0.0052 0.15 2 1.4 0.26 0 0.1433 1.20 0 0.1367 1.07 15 0.41 15 0.0057 0.20 1 1.3 0.26 0 0.1477 1.23 0 0.0774 0.33 16 0.41 11 0.0053 0.14 2 1.2 0.26 0 0.2811 2.33 0 0.1066 0.64 17 0.42 13 0.0052 0.16 2 1.4 0.25 0 0.0059 0.04 0 0.1146 0.50 18 0.42 9 0.0051 0.16 2 1.4 0.26 0 0.0319 0.23 0 0.1129 0.83 19 0.43 12 0.0071 0.18 2 1.2 0.25 0 0.0601 0.46 0 0.1196 0.60 20 0.43 17 0.0061 0.15 2 1.5 0.26 0 0.1820 1.21 0 0.1818 1.06 Ave 0.37 9 0.0047 0.16 2 1.1 0.26 0 0.0572 0.46 0 0.1210 0.80 +/- 4.40E-02 4 0.0011 0.03 0 0.2 0.00 0 0.0804 0.65 0 0.0380 0.34 Min 0.30 3 0.0027 0.10 1 0.8 0.25 0 0.0000 0.00 0 0.0542 0.28 Max 0.43 17 0.0071 0.25 2 1.5 0.26 0 0.2811 2.33 0 0.1901 1.38 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.987 +/- 0.002 (0.983..0.991, best in conformer 6) Q = rms(Dcalc-Dobs)/rms(Dobs): 15.597 +/- 1.213 % (13.274..17.984) Q normalized by tensor : 13.228 +/- 1.066 % (11.352..15.421) Alignment tensor magnitude : 13.289 +/- 0.183 Hz (12.933..13.602, best 13.270; input 13.280) Alignment tensor rhombicity : 0.257 +/- 0.016 (0.214..0.278, best 0.214; input 0.252) Orientation 2: Correlation coefficient : 0.971 +/- 0.005 (0.960..0.978, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.946 +/- 2.030 % (20.264..26.955) Q normalized by tensor : 18.119 +/- 1.827 % (15.635..22.169) Alignment tensor magnitude : -1.246 +/- 0.025 Hz (-1.182..-1.274, best -1.273; input -1.255) Alignment tensor rhombicity : 0.330 +/- 0.018 (0.295..0.365, best 0.333; input 0.336) Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 20 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, 82 residues. Standard RDC distances defined. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 1458 upper limits, 1458 assignments. Chemical shift list "noec_sw.prot" read, 740 chemical shifts. *** WARNING: Assignment of peak 920 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 950 peaks, 834 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 MET HB2 HB3 0.8408 20 ******************** swapped 15 GLN HB2 HB3 1.1820 20 -------------------- as input 15 GLN HG2 HG3 1.5388 20 ******************** swapped 15 GLN HE21 HE22 1.9419 20 -------------------- as input 16 VAL QG1 QG2 25.0909 20 -------------------- as input 18 GLU HB2 HB3 1.2724 20 -------------------- as input 18 GLU HG2 HG3 0.5195 20 ******************** swapped 19 LEU HB2 HB3 0.3043 20 -------------------- as input 19 LEU QD1 QD2 15.3769 20 -------------------- as input 21 ARG HB2 HB3 1.6648 20 -------------------- as input 22 LYS HG2 HG3 1.0756 20 -------------------- as input 26 GLN HB2 HB3 2.1949 20 -------------------- as input 26 GLN HG2 HG3 3.4741 20 -------------------- as input 27 LYS HB2 HB3 0.9354 20 ******************** swapped 29 LEU HB2 HB3 1.0975 20 ******************** swapped 29 LEU QD1 QD2 16.0957 20 -------------------- as input 32 PRO HD2 HD3 2.2550 20 ******************** swapped 33 GLU HB2 HB3 1.3525 20 ******************** swapped 34 ARG HB2 HB3 2.5139 20 ******************** swapped 34 ARG HG2 HG3 2.2348 20 -------------------- as input 37 LEU HB2 HB3 0.3953 20 -------------------- as input 37 LEU QD1 QD2 16.3752 20 -------------------- as input 39 LYS HB2 HB3 3.6551 20 -------------------- as input 39 LYS HG2 HG3 0.7455 20 ******************** swapped 40 ASN HB2 HB3 1.8384 20 -------------------- as input 41 LEU HB2 HB3 2.1103 20 -------------------- as input 41 LEU QD1 QD2 10.0208 20 -------------------- as input 42 LYS HB2 HB3 2.4297 20 ******************** swapped 43 LEU HB2 HB3 2.2342 20 -------------------- as input 43 LEU QD1 QD2 7.8761 20 -------------------- as input 45 GLU HB2 HB3 1.1467 20 ******************** swapped 45 GLU HG2 HG3 1.1431 20 ******************** swapped 47 GLN HB2 HB3 0.2160 20 -------------------- as input 48 VAL QG1 QG2 27.5548 20 -------------------- as input 49 LYS HB2 HB3 4.9753 20 ******************** swapped 50 ILE HG12 HG13 0.3252 20 -------------------- as input 51 TRP HB2 HB3 0.5062 20 ******************** swapped 54 ASN HB2 HB3 1.0106 20 ******************** swapped 38 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 740 chemical shifts. Macro file "finalstereo.cya" written, 38 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 23 - HZ PHE 23 4.03 4.26 4.26 Number of modified restraints: 1534 Distance restraint file "final.upl" written, 1534 upper limits, 1534 assignments. Distance bounds: All : 1534 100.0% Intraresidue, |i-j|=0 : 429 28.0% Sequential, |i-j|=1 : 368 24.0% Short-range, |i-j|<=1 : 797 52.0% Medium-range, 1<|i-j|<5: 424 27.6% Long-range, |i-j|>=5 : 313 20.4% Limit -2.99 A : 35 2.3% Limit 3.00-3.99 A : 495 32.3% Limit 4.00-4.99 A : 694 45.2% Limit 5.00-5.99 A : 283 18.4% Limit 6.00- A : 27 1.8% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 82 residues. Standard RDC distances defined. 38 stereospecific assignments defined. Distance restraint file "final.upl" read, 1534 upper limits, 1534 assignments. Angle restraint file "talos.aco" read, 70 restraints for 70 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 1 stereospecific assignment added. 0 stereospecific assignments added. RDC restraint file "peg_gel.rdc" read, 73 restraints. Angle restraint file "final.aco" read, 744 restraints for 248 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 4 s, f = 0.292231. Structure annealed in 4 s, f = 5.90995. Structure annealed in 4 s, f = 0.307356. Structure annealed in 4 s, f = 0.464973. Structure annealed in 4 s, f = 0.290415. Structure annealed in 4 s, f = 6.19985. Structure annealed in 4 s, f = 0.694017. Structure annealed in 4 s, f = 0.473655. Structure annealed in 4 s, f = 0.325386. Structure annealed in 4 s, f = 0.290313. Structure annealed in 4 s, f = 0.313522. Structure annealed in 4 s, f = 6.59003. Structure annealed in 4 s, f = 0.302373. Structure annealed in 4 s, f = 0.368437. Structure annealed in 4 s, f = 51.5567. Structure annealed in 4 s, f = 0.310472. Structure annealed in 4 s, f = 2.68693. Structure annealed in 4 s, f = 5.95548. Structure annealed in 4 s, f = 0.443626. Structure annealed in 4 s, f = 0.293482. Structure annealed in 4 s, f = 0.409073. Structure annealed in 4 s, f = 2.41429. Structure annealed in 4 s, f = 0.346480. Structure annealed in 4 s, f = 0.278729. Structure annealed in 4 s, f = 0.290766. Structure annealed in 4 s, f = 0.844670. Structure annealed in 4 s, f = 0.602163. Structure annealed in 4 s, f = 0.703865. Structure annealed in 4 s, f = 0.355661. Structure annealed in 4 s, f = 0.838045. Structure annealed in 4 s, f = 0.305401. Structure annealed in 4 s, f = 1.37831. Structure annealed in 4 s, f = 0.294168. Structure annealed in 4 s, f = 0.296002. Structure annealed in 4 s, f = 0.582865. Structure annealed in 4 s, f = 0.462999. Structure annealed in 4 s, f = 0.338046. Structure annealed in 4 s, f = 0.342591. Structure annealed in 4 s, f = 0.297170. Structure annealed in 4 s, f = 5.17128. Structure annealed in 4 s, f = 5.95157. Structure annealed in 4 s, f = 0.285176. Structure annealed in 4 s, f = 0.562014. Structure annealed in 4 s, f = 0.336295. Structure annealed in 4 s, f = 6.12906. Structure annealed in 4 s, f = 0.393345. Structure annealed in 4 s, f = 0.315815. Structure annealed in 4 s, f = 0.519527. Structure annealed in 4 s, f = 0.361194. Structure annealed in 4 s, f = 0.376473. Structure annealed in 4 s, f = 0.292835. Structure annealed in 4 s, f = 0.338650. Structure annealed in 4 s, f = 0.463696. Structure annealed in 4 s, f = 5.98806. Structure annealed in 4 s, f = 0.297784. Structure annealed in 4 s, f = 0.611204. Structure annealed in 4 s, f = 0.343905. Structure annealed in 4 s, f = 0.304216. Structure annealed in 4 s, f = 5.93593. Structure annealed in 4 s, f = 0.473705. Structure annealed in 4 s, f = 1.14756. Structure annealed in 4 s, f = 0.360721. Structure annealed in 4 s, f = 0.615817. Structure annealed in 4 s, f = 0.317598. Structure annealed in 4 s, f = 0.661803. Structure annealed in 4 s, f = 6.48660. Structure annealed in 4 s, f = 0.283576. Structure annealed in 4 s, f = 5.98948. Structure annealed in 4 s, f = 0.316516. Structure annealed in 4 s, f = 0.527736. Structure annealed in 4 s, f = 0.668657. Structure annealed in 4 s, f = 3.66861. Structure annealed in 4 s, f = 0.300004. Structure annealed in 4 s, f = 6.09540. Structure annealed in 4 s, f = 0.290437. Structure annealed in 4 s, f = 0.386746. Structure annealed in 4 s, f = 0.413397. Structure annealed in 4 s, f = 0.385629. Structure annealed in 4 s, f = 0.303998. Structure annealed in 4 s, f = 0.354086. Structure annealed in 4 s, f = 0.431780. Structure annealed in 4 s, f = 7.97585. Structure annealed in 4 s, f = 0.280341. Structure annealed in 4 s, f = 0.440982. Structure annealed in 4 s, f = 0.501115. Structure annealed in 4 s, f = 0.286993. Structure annealed in 4 s, f = 0.284169. Structure annealed in 4 s, f = 6.32539. Structure annealed in 4 s, f = 0.414511. Structure annealed in 4 s, f = 0.331135. Structure annealed in 4 s, f = 5.35103. Structure annealed in 4 s, f = 0.303265. Structure annealed in 4 s, f = 0.476074. Structure annealed in 4 s, f = 1.25597. Structure annealed in 4 s, f = 0.292305. Structure annealed in 4 s, f = 0.309065. Structure annealed in 4 s, f = 3.17881. Structure annealed in 4 s, f = 0.461274. Structure annealed in 4 s, f = 0.606320. Structure annealed in 4 s, f = 0.722059. 100 structures finished in 16 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 0.28 3 0.0021 0.09 2 0.8 0.26 0 0.0010 0.01 0 0.1642 1.16 2 0.28 5 0.0022 0.09 2 0.8 0.26 0 0.0281 0.23 0 0.0810 0.63 3 0.28 4 0.0025 0.10 2 0.8 0.26 0 0.0212 0.18 0 0.0743 0.51 4 0.28 4 0.0022 0.09 2 0.9 0.26 0 0.0000 0.00 0 0.1153 0.77 5 0.29 3 0.0021 0.09 2 0.8 0.26 0 0.0039 0.03 0 0.0918 0.72 6 0.29 6 0.0027 0.09 2 0.8 0.26 0 0.0000 0.00 0 0.1269 0.78 7 0.29 3 0.0025 0.12 2 0.8 0.26 0 0.0000 0.00 0 0.0172 0.14 8 0.29 3 0.0025 0.12 2 0.8 0.26 0 0.0086 0.06 0 0.0252 0.14 9 0.29 3 0.0025 0.12 2 0.8 0.26 0 0.0026 0.02 0 0.1338 1.06 10 0.29 2 0.0022 0.09 2 0.9 0.26 0 0.0000 0.00 0 0.0593 0.35 11 0.29 6 0.0024 0.09 2 1.0 0.25 0 0.0102 0.09 0 0.1278 0.72 12 0.29 5 0.0023 0.09 1 1.0 0.26 0 0.0023 0.02 0 0.1833 1.52 13 0.29 3 0.0026 0.12 2 0.9 0.26 0 0.0000 0.00 0 0.1115 0.92 14 0.30 4 0.0029 0.12 1 0.8 0.26 0 0.0000 0.00 0 0.0295 0.18 15 0.30 4 0.0030 0.12 2 0.8 0.26 0 0.0000 0.00 0 0.1431 0.93 16 0.30 3 0.0026 0.12 2 0.9 0.26 0 0.0000 0.00 0 0.0212 0.13 17 0.30 5 0.0028 0.10 2 0.9 0.26 0 0.0000 0.00 0 0.1479 1.08 18 0.30 5 0.0029 0.12 2 0.9 0.26 0 0.0031 0.03 0 0.1642 1.12 19 0.30 4 0.0022 0.09 2 0.9 0.25 0 0.0000 0.00 0 0.1596 1.01 20 0.30 4 0.0027 0.09 2 0.9 0.25 0 0.0000 0.00 0 0.0654 0.50 Ave 0.29 4 0.0025 0.10 2 0.9 0.26 0 0.0040 0.03 0 0.1021 0.72 +/- 7.05E-03 1 0.0003 0.01 0 0.1 0.00 0 0.0075 0.06 0 0.0517 0.38 Min 0.28 2 0.0021 0.09 1 0.8 0.25 0 0.0000 0.00 0 0.0172 0.13 Max 0.30 6 0.0030 0.12 2 1.0 0.26 0 0.0281 0.23 0 0.1833 1.52 Cut 0.02 0.20 5.00 5.00 RDC statistics: Orientation 1: Correlation coefficient : 0.988 +/- 0.002 (0.984..0.992, best in conformer 16) Q = rms(Dcalc-Dobs)/rms(Dobs): 14.987 +/- 1.062 % (12.702..17.198) Q normalized by tensor : 12.710 +/- 0.971 % (10.662..14.659) Alignment tensor magnitude : 13.292 +/- 0.154 Hz (12.905..13.512, best 13.478; input 13.280) Alignment tensor rhombicity : 0.257 +/- 0.013 (0.234..0.280, best 0.234; input 0.252) Orientation 2: Correlation coefficient : 0.977 +/- 0.003 (0.971..0.982, best in conformer 16) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.545 +/- 1.401 % (18.255..23.246) Q normalized by tensor : 16.013 +/- 1.248 % (14.099..18.956) Alignment tensor magnitude : -1.261 +/- 0.028 Hz (-1.191..-1.320, best -1.284; input -1.255) Alignment tensor rhombicity : 0.332 +/- 0.024 (0.287..0.378, best 0.287; input 0.336) Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 56 8 1 0 2 57 8 0 0 3 54 11 0 0 4 58 7 0 0 5 54 11 0 0 6 56 9 0 0 7 58 7 0 0 8 57 8 0 0 9 58 7 0 0 10 52 13 0 0 11 54 11 0 0 12 53 12 0 0 13 53 12 0 0 14 53 11 1 0 15 55 10 0 0 16 56 9 0 0 17 55 10 0 0 18 53 12 0 0 19 59 6 0 0 20 53 12 0 0 all 84.9% 14.9% 0.2% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 20 s Total computation time: 184 s *** ERROR: Illegal command "~".