======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Residue missing shifts MET 1 H QE LYS 2 H HA QB GLU 23 H HA QB QG ASN 24 H GLN 25 H PHE 51 QE HZ GLU 52 H HIS 129 H HA QB HD2 HE1 HIS 130 H HA QB HD2 HE1 HIS 131 HA QB HD2 HE1 HIS 132 H HA QB HD2 HE1 HIS 133 H HA QB HD2 HE1 HIS 134 H HA QB HD2 HE1 43 missing chemical shifts, completeness 94.9%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LYS 53 0.111 6.87 1.76 0.24 0.78 2.30 HB2 PHE 79 1.042 4.68 2.96 0.41 1.40 3.92 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1807 0.000 0.000 0.010 0.000 0 0.020 2 2125 0.000 0.000 0.001 0.000 0 0.015 3 2125 0.000 0.000 0.000 0.000 0 0.300 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, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 5286 0.000 -0.000 0.015 0.000 0 0.020 2 7124 0.000 -0.000 0.006 0.000 0 0.015 3 7124 0.000 0.001 0.210 0.012 0 0.300 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aronoe.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 57 0.000 0.001 0.009 0.002 0 0.020 2 209 0.000 0.000 0.004 0.001 0 0.015 3 209 0.000 0.000 0.000 0.000 0 0.300 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 Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 1 s, f = 2.78069. Structure minimized in 1 s, f = 3.02361. Structure minimized in 1 s, f = 2.58185. Structure minimized in 1 s, f = 2.02596. Structure minimized in 1 s, f = 4.25906. Structure minimized in 1 s, f = 2.27522. Structure minimized in 1 s, f = 2.78958. Structure minimized in 1 s, f = 3.83878. Structure minimized in 1 s, f = 2.42437. Structure minimized in 1 s, f = 3.70789. Structure minimized in 1 s, f = 3.27805. Structure minimized in 1 s, f = 1.70539. Structure minimized in 1 s, f = 4.62833. Structure minimized in 1 s, f = 3.01858. Structure minimized in 1 s, f = 3.48030. Structure minimized in 1 s, f = 2.52204. Structure minimized in 1 s, f = 2.56061. Structure minimized in 1 s, f = 2.09459. Structure minimized in 1 s, f = 2.60529. Structure minimized in 1 s, f = 4.44739. Structure minimized in 1 s, f = 2.59603. Structure minimized in 1 s, f = 3.03358. Structure minimized in 1 s, f = 1.95960. Structure minimized in 1 s, f = 3.14919. Structure minimized in 1 s, f = 2.14086. Structure minimized in 1 s, f = 2.07659. Structure minimized in 1 s, f = 1.83471. Structure minimized in 1 s, f = 2.37244. Structure minimized in 1 s, f = 2.02271. Structure minimized in 1 s, f = 3.40031. Structure minimized in 1 s, f = 2.67356. Structure minimized in 1 s, f = 2.68279. Structure minimized in 1 s, f = 2.94309. Structure minimized in 1 s, f = 2.92176. Structure minimized in 1 s, f = 3.47713. Structure minimized in 1 s, f = 3.31373. Structure minimized in 1 s, f = 2.26245. Structure minimized in 1 s, f = 0.953921. Structure minimized in 1 s, f = 1.33599. Structure minimized in 1 s, f = 2.14470. Structure minimized in 1 s, f = 3.44820. Structure minimized in 1 s, f = 3.16136. Structure minimized in 1 s, f = 2.41300. Structure minimized in 1 s, f = 1.18571. Structure minimized in 1 s, f = 2.45145. Structure minimized in 1 s, f = 1.83252. Structure minimized in 1 s, f = 2.46384. Structure minimized in 1 s, f = 2.84609. Structure minimized in 1 s, f = 1.80128. Structure minimized in 1 s, f = 2.89688. Structure minimized in 1 s, f = 2.29896. Structure minimized in 1 s, f = 0.991174. Structure minimized in 1 s, f = 3.27681. Structure minimized in 1 s, f = 2.86691. Structure minimized in 1 s, f = 2.30928. Structure minimized in 1 s, f = 3.83484. Structure minimized in 1 s, f = 2.31377. Structure minimized in 1 s, f = 1.90691. Structure minimized in 1 s, f = 3.07574. Structure minimized in 1 s, f = 3.10760. Structure minimized in 1 s, f = 1.75915. Structure minimized in 1 s, f = 3.24523. Structure minimized in 1 s, f = 2.09258. Structure minimized in 1 s, f = 1.73267. Structure minimized in 1 s, f = 2.94861. Structure minimized in 1 s, f = 1.47687. Structure minimized in 1 s, f = 3.23606. Structure minimized in 1 s, f = 2.86327. Structure minimized in 1 s, f = 1.49631. Structure minimized in 1 s, f = 2.20563. Structure minimized in 1 s, f = 2.33598. Structure minimized in 1 s, f = 0.882460. Structure minimized in 1 s, f = 1.34629. Structure minimized in 1 s, f = 2.13745. Structure minimized in 1 s, f = 2.04235. Structure minimized in 1 s, f = 2.54099. Structure minimized in 1 s, f = 1.06379. Structure minimized in 1 s, f = 1.81569. Structure minimized in 1 s, f = 2.03237. Structure minimized in 1 s, f = 2.69291. Structure minimized in 1 s, f = 3.31535. Structure minimized in 1 s, f = 2.41105. Structure minimized in 1 s, f = 3.44896. Structure minimized in 1 s, f = 1.88403. Structure minimized in 1 s, f = 2.15774. Structure minimized in 1 s, f = 2.40229. Structure minimized in 1 s, f = 2.71712. Structure minimized in 1 s, f = 3.07015. Structure minimized in 1 s, f = 2.77089. Structure minimized in 1 s, f = 2.05062. Structure minimized in 1 s, f = 1.50264. Structure minimized in 1 s, f = 1.82841. Structure minimized in 1 s, f = 1.96876. Structure minimized in 1 s, f = 2.29862. Structure minimized in 1 s, f = 3.27911. Structure minimized in 1 s, f = 2.04402. Structure minimized in 1 s, f = 2.27961. Structure minimized in 1 s, f = 1.60582. Structure minimized in 1 s, f = 1.94936. Structure minimized in 1 s, f = 2.23999. 100 structures finished in 6 s (0 s/structure). 20 structures selected. 24899 distance restraints added. 8202 of 24899 distance restraints, 8202 of 24899 assignments selected. 9121 of 24899 distance restraints, 9121 of 24899 assignments selected. Distance restraint file "cycle0.upl" written, 9121 upper limits, 9121 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, 148 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. 2125 of 2125 peaks, 2125 of 2125 assignments selected. Volume of 2125 peaks set. Calibration constant for peak list 1: 8.96E+06 Upper limit set for 2125 peaks. Distance bounds: All : 2125 100.0% Intraresidue, |i-j|=0 : 871 41.0% Sequential, |i-j|=1 : 740 34.8% Short-range, |i-j|<=1 : 1611 75.8% Medium-range, 1<|i-j|<5: 180 8.5% Long-range, |i-j|>=5 : 16 0.8% Limit -2.99 A : 261 12.3% Limit 3.00-3.99 A : 879 41.4% Limit 4.00-4.99 A : 591 27.8% Limit 5.00-5.99 A : 263 12.4% Limit 6.00- A : 128 6.0% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. 7125 of 9250 peaks, 7125 of 9250 assignments selected. Volume of 7125 peaks set. Calibration constant for peak list 2: 1.43E+07 Upper limit set for 7125 peaks. Distance bounds: All : 7125 100.0% Intraresidue, |i-j|=0 : 4500 63.2% Sequential, |i-j|=1 : 480 6.7% Short-range, |i-j|<=1 : 4980 69.9% Medium-range, 1<|i-j|<5: 291 4.1% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1569 22.0% Limit 3.00-3.99 A : 2404 33.7% Limit 4.00-4.99 A : 1877 26.3% Limit 5.00-5.99 A : 820 11.5% Limit 6.00- A : 451 6.3% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. 209 of 9459 peaks, 209 of 9459 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 6.51E+06 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 57 27.3% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 57 27.3% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 28 13.4% Limit 3.00-3.99 A : 84 40.2% Limit 4.00-4.99 A : 95 45.5% Limit 5.00-5.99 A : 1 0.5% Limit 6.00- A : 0 0.0% 9459 of 9459 peaks, 9459 of 9459 assignments selected. 0 of 9459 peaks, 0 of 9459 assignments selected. Assignment of 9459 peaks deleted. 9459 of 9459 peaks, 9459 of 9459 assignments selected. Distance restraint file "cycle0.upl" read, 9121 upper limits, 9121 assignments. 8155 upper limits added, 150/449 at lower/upper bound, average 4.12 A. 2666 duplicate distance restraints deleted. 1892 of 5489 distance restraints, 5076 of 12048 assignments selected. 1892 restraints: 0 unchanged, 1892 combined, 0 deleted. 5489 of 5489 distance restraints, 17124 of 17124 assignments selected. 1058 distance restraints deleted. Distance restraint file "cycle1.upl" written, 4431 upper limits, 15939 assignments. Distance bounds: All : 4431 100.0% Intraresidue, |i-j|=0 : 1181 26.7% Sequential, |i-j|=1 : 760 17.2% Short-range, |i-j|<=1 : 1941 43.8% Medium-range, 1<|i-j|<5: 650 14.7% Long-range, |i-j|>=5 : 1840 41.5% Limit -2.99 A : 355 8.0% Limit 3.00-3.99 A : 2069 46.7% Limit 4.00-4.99 A : 1513 34.1% Limit 5.00-5.99 A : 367 8.3% Limit 6.00- A : 123 2.8% Ramachandran angle restraints for 130 residues added. Rotamer angle restraints for 254 residues added. Angle restraint file "cycle.aco" written, 2582 restraints for 514 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, 148 residues. Standard RDC distances defined. Distance restraint file "cycle1.upl" read, 4431 upper limits, 15939 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 11 stereospecific assignments added. 6 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "cycle.aco" read, 2582 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 31 s, f = 43.7908. Structure annealed in 29 s, f = 40.1516. Structure annealed in 29 s, f = 54.8557. Structure annealed in 29 s, f = 47.4797. Structure annealed in 30 s, f = 44.3859. Structure annealed in 30 s, f = 48.5549. Structure annealed in 30 s, f = 39.3626. Structure annealed in 31 s, f = 79.1568. Structure annealed in 30 s, f = 46.3133. Structure annealed in 30 s, f = 46.3635. Structure annealed in 31 s, f = 43.6477. Structure annealed in 31 s, f = 44.2777. Structure annealed in 31 s, f = 43.0061. Structure annealed in 30 s, f = 42.3912. Structure annealed in 31 s, f = 40.0671. Structure annealed in 31 s, f = 41.3391. Structure annealed in 31 s, f = 44.1422. Structure annealed in 31 s, f = 58.9784. Structure annealed in 31 s, f = 42.6333. Structure annealed in 31 s, f = 45.7704. Structure annealed in 31 s, f = 45.4693. Structure annealed in 30 s, f = 37.6691. Structure annealed in 31 s, f = 43.6839. Structure annealed in 30 s, f = 38.1381. Structure annealed in 31 s, f = 43.7956. Structure annealed in 30 s, f = 50.8655. Structure annealed in 30 s, f = 43.6066. Structure annealed in 31 s, f = 46.2510. Structure annealed in 31 s, f = 45.1906. Structure annealed in 31 s, f = 49.4201. Structure annealed in 31 s, f = 59.8540. Structure annealed in 31 s, f = 79.6850. Structure annealed in 31 s, f = 41.9428. Structure annealed in 30 s, f = 41.8047. Structure annealed in 30 s, f = 49.0751. Structure annealed in 30 s, f = 43.0266. Structure annealed in 31 s, f = 66.2748. Structure annealed in 31 s, f = 46.5612. Structure annealed in 30 s, f = 57.9377. Structure annealed in 29 s, f = 42.0540. Structure annealed in 28 s, f = 43.1363. Structure annealed in 28 s, f = 44.5134. Structure annealed in 30 s, f = 49.9907. Structure annealed in 30 s, f = 40.8920. Structure annealed in 30 s, f = 41.6553. Structure annealed in 30 s, f = 46.3321. Structure annealed in 30 s, f = 39.0528. Structure annealed in 31 s, f = 40.7876. Structure annealed in 31 s, f = 107.769. Structure annealed in 31 s, f = 40.6513. Structure annealed in 31 s, f = 73.0087. Structure annealed in 30 s, f = 75.9857. Structure annealed in 31 s, f = 49.0772. Structure annealed in 31 s, f = 48.4702. Structure annealed in 30 s, f = 44.8113. Structure annealed in 31 s, f = 42.8920. Structure annealed in 31 s, f = 38.3322. Structure annealed in 31 s, f = 71.3875. Structure annealed in 30 s, f = 38.9650. Structure annealed in 30 s, f = 40.0713. Structure annealed in 31 s, f = 40.9527. Structure annealed in 31 s, f = 42.5297. Structure annealed in 31 s, f = 45.2177. Structure annealed in 31 s, f = 46.5521. Structure annealed in 31 s, f = 46.1902. Structure annealed in 30 s, f = 42.1913. Structure annealed in 30 s, f = 42.4605. Structure annealed in 31 s, f = 42.9997. Structure annealed in 31 s, f = 52.9418. Structure annealed in 30 s, f = 45.4762. Structure annealed in 31 s, f = 83.6351. Structure annealed in 30 s, f = 44.4571. Structure annealed in 30 s, f = 37.5600. Structure annealed in 31 s, f = 41.9886. Structure annealed in 30 s, f = 43.2635. Structure annealed in 31 s, f = 39.2124. Structure annealed in 31 s, f = 41.7389. Structure annealed in 31 s, f = 58.8161. Structure annealed in 29 s, f = 40.1371. Structure annealed in 31 s, f = 360.465. Structure annealed in 29 s, f = 40.2621. Structure annealed in 30 s, f = 39.9056. Structure annealed in 30 s, f = 46.5942. Structure annealed in 30 s, f = 41.8791. Structure annealed in 30 s, f = 37.1430. Structure annealed in 28 s, f = 39.4911. Structure annealed in 27 s, f = 43.4155. Structure annealed in 31 s, f = 45.4046. Structure annealed in 27 s, f = 44.9135. Structure annealed in 27 s, f = 56.3054. Structure annealed in 28 s, f = 44.1875. Structure annealed in 27 s, f = 44.8314. Structure annealed in 31 s, f = 40.6229. Structure annealed in 28 s, f = 40.9902. Structure annealed in 29 s, f = 48.3772. Structure annealed in 29 s, f = 62.0213. Structure annealed in 30 s, f = 44.6359. Structure annealed in 31 s, f = 46.8151. Structure annealed in 27 s, f = 81.3118. Structure annealed in 29 s, f = 40.7713. 100 structures finished in 95 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 37.39 426 0.0226 1.01 53 48.6 0.53 2 1.0221 6.91 17 0.2279 2.00 2 38.05 413 0.0227 1.03 57 47.8 0.52 2 0.9603 7.67 16 0.2093 1.30 3 38.52 409 0.0220 0.90 57 52.5 0.47 4 1.0950 7.71 22 0.2374 1.86 4 38.94 419 0.0228 1.00 46 47.4 0.64 4 1.1260 7.42 20 0.2336 1.68 5 39.20 410 0.0222 0.99 53 52.3 0.45 2 1.0804 9.48 14 0.1758 0.98 6 39.21 420 0.0228 1.05 61 50.1 0.50 2 1.0563 7.41 23 0.3086 2.34 7 39.46 440 0.0228 1.00 53 49.1 0.61 2 1.1796 9.61 15 0.2109 1.62 8 39.49 441 0.0230 1.10 51 50.6 0.66 3 1.0675 7.63 19 0.1924 1.22 9 39.59 443 0.0228 1.02 55 53.4 0.59 2 1.0469 7.34 18 0.2056 1.16 10 39.93 414 0.0220 0.98 59 52.1 0.50 4 1.0572 6.83 26 0.3001 2.22 11 40.03 417 0.0225 1.02 55 56.0 0.54 3 1.2745 8.87 12 0.2736 2.92 12 40.26 425 0.0237 1.06 57 48.3 0.50 3 1.3267 9.98 19 0.2370 1.95 13 40.28 423 0.0231 1.03 48 49.1 0.50 3 1.1298 7.69 24 0.2581 1.59 14 40.44 423 0.0219 1.00 61 56.5 0.51 2 1.1382 7.82 14 0.1874 1.90 15 40.45 426 0.0221 1.03 58 56.5 0.66 2 1.0849 8.74 15 0.2227 1.71 16 40.77 432 0.0239 1.19 54 50.7 0.55 2 1.0590 7.29 20 0.2149 1.35 17 40.64 414 0.0224 1.02 55 51.2 0.66 3 1.0191 7.54 22 0.2933 2.48 18 40.74 424 0.0230 0.96 58 52.9 0.68 3 1.2285 9.29 16 0.2388 1.39 19 40.78 446 0.0235 0.97 57 49.4 0.51 4 1.2032 7.99 17 0.2667 1.78 20 40.87 457 0.0230 1.00 64 49.7 0.66 3 1.2034 9.55 21 0.3025 1.66 Ave 39.75 426 0.0227 1.02 56 51.2 0.56 3 1.1179 8.14 19 0.2398 1.76 +/- 0.95 13 0.0005 0.06 4 2.7 0.07 1 0.0907 0.96 4 0.0390 0.47 Min 37.39 409 0.0219 0.90 46 47.4 0.45 2 0.9603 6.83 12 0.1758 0.98 Max 40.87 457 0.0239 1.19 64 56.5 0.68 4 1.3267 9.98 26 0.3086 2.92 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.968 +/- 0.002 (0.964..0.973, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.233 +/- 0.774 % (20.441..23.381) Q normalized by tensor : 20.007 +/- 0.829 % (18.246..21.338) Alignment tensor magnitude : 6.456 +/- 0.117 Hz (6.260..6.733, best 6.508; input 6.353) Alignment tensor rhombicity : 0.581 +/- 0.031 (0.527..0.653, best 0.581; input 0.601) Orientation 2: Correlation coefficient : 0.962 +/- 0.002 (0.957..0.966, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 25.505 +/- 0.786 % (24.063..27.083) Q normalized by tensor : 21.064 +/- 0.782 % (19.820..22.361) Alignment tensor magnitude : -6.821 +/- 0.089 Hz (-6.647..-7.014, best -6.703; input -6.818) Alignment tensor rhombicity : 0.341 +/- 0.032 (0.277..0.412, best 0.412; input 0.282) Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 358 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, 148 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. 2125 of 2125 peaks, 2125 of 2125 assignments selected. Volume of 2125 peaks set. Calibration constant for peak list 1: 8.96E+06 Upper limit set for 2125 peaks. Distance bounds: All : 2125 100.0% Intraresidue, |i-j|=0 : 871 41.0% Sequential, |i-j|=1 : 740 34.8% Short-range, |i-j|<=1 : 1611 75.8% Medium-range, 1<|i-j|<5: 180 8.5% Long-range, |i-j|>=5 : 16 0.8% Limit -2.99 A : 261 12.3% Limit 3.00-3.99 A : 879 41.4% Limit 4.00-4.99 A : 591 27.8% Limit 5.00-5.99 A : 263 12.4% Limit 6.00- A : 128 6.0% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. 7125 of 9250 peaks, 7125 of 9250 assignments selected. Volume of 7125 peaks set. Calibration constant for peak list 2: 1.43E+07 Upper limit set for 7125 peaks. Distance bounds: All : 7125 100.0% Intraresidue, |i-j|=0 : 4500 63.2% Sequential, |i-j|=1 : 480 6.7% Short-range, |i-j|<=1 : 4980 69.9% Medium-range, 1<|i-j|<5: 291 4.1% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1569 22.0% Limit 3.00-3.99 A : 2404 33.7% Limit 4.00-4.99 A : 1877 26.3% Limit 5.00-5.99 A : 820 11.5% Limit 6.00- A : 451 6.3% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. 209 of 9459 peaks, 209 of 9459 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 6.51E+06 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 57 27.3% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 57 27.3% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 28 13.4% Limit 3.00-3.99 A : 84 40.2% Limit 4.00-4.99 A : 95 45.5% Limit 5.00-5.99 A : 1 0.5% Limit 6.00- A : 0 0.0% 9459 of 9459 peaks, 9459 of 9459 assignments selected. 0 of 9459 peaks, 0 of 9459 assignments selected. Assignment of 9459 peaks deleted. 9459 of 9459 peaks, 9459 of 9459 assignments selected. Distance restraint file "cycle1.upl" read, 4431 upper limits, 15939 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9121 upper limits, 9121 assignments. 8250 upper limits added, 148/457 at lower/upper bound, average 4.12 A. 2835 duplicate distance restraints deleted. 1766 of 5415 distance restraints, 2616 of 8993 assignments selected. 1752 restraints: 0 unchanged, 1752 combined, 0 deleted. 5401 of 5401 distance restraints, 11571 of 11571 assignments selected. 1317 distance restraints deleted. Distance restraint file "cycle2.upl" written, 4084 upper limits, 9665 assignments. Distance bounds: All : 4084 100.0% Intraresidue, |i-j|=0 : 1177 28.8% Sequential, |i-j|=1 : 851 20.8% Short-range, |i-j|<=1 : 2028 49.7% Medium-range, 1<|i-j|<5: 911 22.3% Long-range, |i-j|>=5 : 1145 28.0% Limit -2.99 A : 360 8.8% Limit 3.00-3.99 A : 1969 48.2% Limit 4.00-4.99 A : 1273 31.2% Limit 5.00-5.99 A : 338 8.3% Limit 6.00- A : 140 3.4% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. Distance restraint file "cycle2.upl" read, 4084 upper limits, 9665 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 11 stereospecific assignments added. 6 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "cycle.aco" read, 2582 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 24 s, f = 39.2493. Structure annealed in 23 s, f = 30.7590. Structure annealed in 24 s, f = 28.9734. Structure annealed in 24 s, f = 31.1370. Structure annealed in 23 s, f = 33.1558. Structure annealed in 23 s, f = 31.4636. Structure annealed in 23 s, f = 30.8368. Structure annealed in 23 s, f = 31.6726. Structure annealed in 23 s, f = 34.5108. Structure annealed in 23 s, f = 34.0271. Structure annealed in 24 s, f = 29.8327. Structure annealed in 23 s, f = 38.2306. Structure annealed in 24 s, f = 31.9260. Structure annealed in 24 s, f = 28.2140. Structure annealed in 23 s, f = 29.8436. Structure annealed in 23 s, f = 31.6854. Structure annealed in 23 s, f = 35.5389. Structure annealed in 24 s, f = 34.7953. Structure annealed in 24 s, f = 31.0721. Structure annealed in 24 s, f = 33.9011. Structure annealed in 24 s, f = 27.7365. Structure annealed in 24 s, f = 40.5561. Structure annealed in 24 s, f = 30.6780. Structure annealed in 24 s, f = 35.8419. Structure annealed in 24 s, f = 33.8424. Structure annealed in 24 s, f = 27.4501. Structure annealed in 24 s, f = 33.7840. Structure annealed in 24 s, f = 46.3111. Structure annealed in 24 s, f = 28.8420. Structure annealed in 23 s, f = 32.4126. Structure annealed in 24 s, f = 27.9411. Structure annealed in 24 s, f = 31.4635. Structure annealed in 24 s, f = 34.6045. Structure annealed in 24 s, f = 30.2363. Structure annealed in 23 s, f = 32.7502. Structure annealed in 24 s, f = 33.3975. Structure annealed in 24 s, f = 30.8982. Structure annealed in 24 s, f = 32.1192. Structure annealed in 23 s, f = 36.9868. Structure annealed in 23 s, f = 32.7852. Structure annealed in 23 s, f = 34.0043. Structure annealed in 23 s, f = 34.1220. Structure annealed in 24 s, f = 34.2464. Structure annealed in 24 s, f = 34.3680. Structure annealed in 24 s, f = 60.4824. Structure annealed in 24 s, f = 33.9216. Structure annealed in 24 s, f = 37.6094. Structure annealed in 23 s, f = 31.9919. Structure annealed in 24 s, f = 32.9797. Structure annealed in 24 s, f = 34.0570. Structure annealed in 24 s, f = 29.3775. Structure annealed in 24 s, f = 29.2858. Structure annealed in 24 s, f = 41.6744. Structure annealed in 23 s, f = 29.3908. Structure annealed in 24 s, f = 36.4659. Structure annealed in 24 s, f = 27.1663. Structure annealed in 24 s, f = 33.9769. Structure annealed in 24 s, f = 31.1774. Structure annealed in 24 s, f = 33.6977. Structure annealed in 24 s, f = 35.7030. Structure annealed in 24 s, f = 27.4205. Structure annealed in 24 s, f = 34.4729. Structure annealed in 24 s, f = 33.9663. Structure annealed in 24 s, f = 40.1172. Structure annealed in 24 s, f = 34.7079. Structure annealed in 24 s, f = 33.5582. Structure annealed in 24 s, f = 31.5764. Structure annealed in 24 s, f = 28.8991. Structure annealed in 24 s, f = 34.8010. Structure annealed in 24 s, f = 32.5450. Structure annealed in 24 s, f = 33.4488. Structure annealed in 24 s, f = 30.2235. Structure annealed in 24 s, f = 31.4328. Structure annealed in 24 s, f = 31.9807. Structure annealed in 24 s, f = 34.5252. Structure annealed in 24 s, f = 35.0708. Structure annealed in 24 s, f = 31.0965. Structure annealed in 24 s, f = 32.9451. Structure annealed in 23 s, f = 30.7771. Structure annealed in 23 s, f = 43.6914. Structure annealed in 23 s, f = 28.9740. Structure annealed in 23 s, f = 30.4849. Structure annealed in 22 s, f = 30.1048. Structure annealed in 23 s, f = 35.7964. Structure annealed in 24 s, f = 38.1379. Structure annealed in 23 s, f = 35.6035. Structure annealed in 23 s, f = 30.2208. Structure annealed in 22 s, f = 29.4553. Structure annealed in 22 s, f = 37.2221. Structure annealed in 24 s, f = 31.6553. Structure annealed in 24 s, f = 29.1238. Structure annealed in 22 s, f = 33.2268. Structure annealed in 24 s, f = 34.4674. Structure annealed in 23 s, f = 37.7554. Structure annealed in 23 s, f = 33.5180. Structure annealed in 24 s, f = 38.7672. Structure annealed in 22 s, f = 41.0052. Structure annealed in 22 s, f = 29.3597. Structure annealed in 22 s, f = 31.2515. Structure annealed in 24 s, f = 37.9698. 100 structures finished in 74 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 27.67 356 0.0263 0.73 24 35.4 0.45 2 0.8974 7.06 20 0.2070 1.37 2 27.79 371 0.0241 0.81 40 39.5 0.47 3 0.9802 6.90 9 0.1963 2.12 3 27.95 369 0.0247 0.67 31 40.0 0.52 2 1.0560 8.70 13 0.1902 1.54 4 28.12 354 0.0259 0.76 35 38.9 0.42 2 0.9480 7.75 15 0.2501 2.48 5 28.19 336 0.0254 0.82 35 36.3 0.48 2 0.8972 7.71 19 0.2210 1.98 6 28.90 389 0.0247 0.71 41 42.9 0.52 1 0.7083 6.25 18 0.2484 1.95 7 29.09 386 0.0260 0.74 35 40.6 0.48 1 0.8184 6.95 18 0.2154 1.53 8 29.12 359 0.0248 0.69 40 42.6 0.52 3 0.8130 6.14 16 0.2332 1.98 9 29.47 361 0.0245 0.70 42 42.3 0.55 2 0.8886 7.12 15 0.1703 1.37 10 29.47 380 0.0269 0.85 31 39.1 0.43 2 0.9893 9.07 16 0.1709 1.43 11 29.62 371 0.0260 0.72 31 42.2 0.49 3 0.8984 5.44 19 0.2589 2.35 12 29.72 355 0.0264 0.76 31 38.2 0.40 4 1.1642 8.44 10 0.1596 1.67 13 29.83 377 0.0261 0.73 39 41.4 0.48 3 0.9067 6.04 15 0.1969 1.79 14 29.88 389 0.0250 0.70 39 39.6 0.59 2 1.0271 8.24 14 0.2022 1.61 15 30.09 369 0.0245 0.71 42 45.5 0.49 3 0.9673 6.98 15 0.2473 1.79 16 30.16 384 0.0262 0.78 38 38.2 0.49 2 0.9221 7.82 12 0.1929 1.86 17 30.23 365 0.0262 0.77 42 41.5 0.46 2 0.9492 6.14 21 0.2360 1.26 18 30.33 372 0.0260 0.76 40 41.4 0.49 2 0.9014 6.60 14 0.2359 1.81 19 30.48 379 0.0262 0.73 37 43.0 0.46 4 1.0938 7.36 19 0.2597 1.88 20 30.59 358 0.0253 0.80 39 44.5 0.54 2 1.1635 9.76 17 0.1691 1.17 Ave 29.34 369 0.0256 0.75 37 40.7 0.49 2 0.9495 7.32 16 0.2131 1.75 +/- 0.92 13 0.0008 0.05 5 2.5 0.04 1 0.1103 1.09 3 0.0313 0.34 Min 27.67 336 0.0241 0.67 24 35.4 0.40 1 0.7083 5.44 9 0.1596 1.17 Max 30.59 389 0.0269 0.85 42 45.5 0.59 4 1.1642 9.76 21 0.2597 2.48 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.970 +/- 0.001 (0.967..0.972, best in conformer 3) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.421 +/- 0.428 % (20.586..22.508) Q normalized by tensor : 19.710 +/- 0.433 % (18.826..20.707) Alignment tensor magnitude : 6.340 +/- 0.076 Hz (6.235..6.493, best 6.351; input 6.353) Alignment tensor rhombicity : 0.568 +/- 0.022 (0.530..0.627, best 0.563; input 0.601) Orientation 2: Correlation coefficient : 0.966 +/- 0.003 (0.960..0.970, best in conformer 7) Q = rms(Dcalc-Dobs)/rms(Dobs): 24.262 +/- 0.903 % (22.810..26.148) Q normalized by tensor : 19.982 +/- 0.816 % (18.425..21.773) Alignment tensor magnitude : -6.888 +/- 0.103 Hz (-6.737..-7.117, best -6.951; input -6.818) Alignment tensor rhombicity : 0.309 +/- 0.030 (0.253..0.355, best 0.355; input 0.282) Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 93 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, 148 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. 2125 of 2125 peaks, 2125 of 2125 assignments selected. Volume of 2125 peaks set. Calibration constant for peak list 1: 8.96E+06 Upper limit set for 2125 peaks. Distance bounds: All : 2125 100.0% Intraresidue, |i-j|=0 : 871 41.0% Sequential, |i-j|=1 : 740 34.8% Short-range, |i-j|<=1 : 1611 75.8% Medium-range, 1<|i-j|<5: 180 8.5% Long-range, |i-j|>=5 : 16 0.8% Limit -2.99 A : 261 12.3% Limit 3.00-3.99 A : 879 41.4% Limit 4.00-4.99 A : 591 27.8% Limit 5.00-5.99 A : 263 12.4% Limit 6.00- A : 128 6.0% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. 7125 of 9250 peaks, 7125 of 9250 assignments selected. Volume of 7125 peaks set. Calibration constant for peak list 2: 1.43E+07 Upper limit set for 7125 peaks. Distance bounds: All : 7125 100.0% Intraresidue, |i-j|=0 : 4500 63.2% Sequential, |i-j|=1 : 480 6.7% Short-range, |i-j|<=1 : 4980 69.9% Medium-range, 1<|i-j|<5: 291 4.1% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1569 22.0% Limit 3.00-3.99 A : 2404 33.7% Limit 4.00-4.99 A : 1877 26.3% Limit 5.00-5.99 A : 820 11.5% Limit 6.00- A : 451 6.3% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. 209 of 9459 peaks, 209 of 9459 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 6.51E+06 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 57 27.3% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 57 27.3% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 28 13.4% Limit 3.00-3.99 A : 84 40.2% Limit 4.00-4.99 A : 95 45.5% Limit 5.00-5.99 A : 1 0.5% Limit 6.00- A : 0 0.0% 9459 of 9459 peaks, 9459 of 9459 assignments selected. 0 of 9459 peaks, 0 of 9459 assignments selected. Assignment of 9459 peaks deleted. 9459 of 9459 peaks, 9459 of 9459 assignments selected. Distance restraint file "cycle2.upl" read, 4084 upper limits, 9665 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9121 upper limits, 9121 assignments. 8221 upper limits added, 148/453 at lower/upper bound, average 4.12 A. 3075 duplicate distance restraints deleted. 1229 distance restraints deleted. Distance restraint file "cycle3.upl" written, 3917 upper limits, 6165 assignments. Distance bounds: All : 3917 100.0% Intraresidue, |i-j|=0 : 1172 29.9% Sequential, |i-j|=1 : 808 20.6% Short-range, |i-j|<=1 : 1980 50.5% Medium-range, 1<|i-j|<5: 776 19.8% Long-range, |i-j|>=5 : 1161 29.6% Limit -2.99 A : 317 8.1% Limit 3.00-3.99 A : 1410 36.0% Limit 4.00-4.99 A : 1221 31.2% Limit 5.00-5.99 A : 635 16.2% Limit 6.00- A : 328 8.4% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. Distance restraint file "cycle3.upl" read, 3917 upper limits, 6165 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 11 stereospecific assignments added. 6 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "cycle.aco" read, 2582 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 56.6868. Structure annealed in 19 s, f = 56.1758. Structure annealed in 18 s, f = 52.1831. Structure annealed in 19 s, f = 50.9106. Structure annealed in 19 s, f = 58.4067. Structure annealed in 19 s, f = 59.3233. Structure annealed in 19 s, f = 60.4868. Structure annealed in 19 s, f = 56.5540. Structure annealed in 19 s, f = 54.2267. Structure annealed in 19 s, f = 52.3356. Structure annealed in 19 s, f = 55.9598. Structure annealed in 19 s, f = 54.5996. Structure annealed in 19 s, f = 57.2325. Structure annealed in 19 s, f = 53.8025. Structure annealed in 19 s, f = 62.0914. Structure annealed in 19 s, f = 50.6387. Structure annealed in 19 s, f = 55.6015. Structure annealed in 20 s, f = 56.6530. Structure annealed in 19 s, f = 50.1226. Structure annealed in 19 s, f = 78.2533. Structure annealed in 19 s, f = 55.7847. Structure annealed in 19 s, f = 73.9541. Structure annealed in 19 s, f = 56.6787. Structure annealed in 19 s, f = 51.7672. Structure annealed in 19 s, f = 54.1337. Structure annealed in 19 s, f = 84.0376. Structure annealed in 19 s, f = 52.5900. Structure annealed in 19 s, f = 61.9851. Structure annealed in 19 s, f = 57.2789. Structure annealed in 19 s, f = 141.160. Structure annealed in 19 s, f = 58.2645. Structure annealed in 19 s, f = 55.3472. Structure annealed in 19 s, f = 60.9961. Structure annealed in 19 s, f = 60.2346. Structure annealed in 19 s, f = 55.4980. Structure annealed in 19 s, f = 63.9364. Structure annealed in 19 s, f = 56.2864. Structure annealed in 19 s, f = 55.3747. Structure annealed in 19 s, f = 67.3764. Structure annealed in 18 s, f = 59.3810. Structure annealed in 18 s, f = 59.9947. Structure annealed in 19 s, f = 72.3948. Structure annealed in 19 s, f = 52.4518. Structure annealed in 19 s, f = 54.3617. Structure annealed in 19 s, f = 65.0236. Structure annealed in 19 s, f = 54.2321. Structure annealed in 19 s, f = 52.8790. Structure annealed in 19 s, f = 56.7285. Structure annealed in 19 s, f = 59.8362. Structure annealed in 19 s, f = 60.7629. Structure annealed in 19 s, f = 60.5741. Structure annealed in 19 s, f = 52.0250. Structure annealed in 19 s, f = 51.4565. Structure annealed in 19 s, f = 55.7475. Structure annealed in 19 s, f = 56.2396. Structure annealed in 20 s, f = 60.0792. Structure annealed in 19 s, f = 56.4543. Structure annealed in 19 s, f = 57.8664. Structure annealed in 19 s, f = 67.1346. Structure annealed in 19 s, f = 54.4380. Structure annealed in 19 s, f = 53.3443. Structure annealed in 19 s, f = 53.2911. Structure annealed in 19 s, f = 59.2729. Structure annealed in 19 s, f = 55.5733. Structure annealed in 19 s, f = 59.2568. Structure annealed in 19 s, f = 57.0920. Structure annealed in 19 s, f = 63.5833. Structure annealed in 19 s, f = 56.3442. Structure annealed in 19 s, f = 54.1696. Structure annealed in 19 s, f = 60.0887. Structure annealed in 19 s, f = 60.6963. Structure annealed in 19 s, f = 66.6376. Structure annealed in 19 s, f = 54.1281. Structure annealed in 19 s, f = 54.3158. Structure annealed in 19 s, f = 51.9826. Structure annealed in 19 s, f = 59.1639. Structure annealed in 19 s, f = 54.2179. Structure annealed in 19 s, f = 57.0261. Structure annealed in 19 s, f = 58.9295. Structure annealed in 18 s, f = 56.8113. Structure annealed in 18 s, f = 57.9337. Structure annealed in 18 s, f = 65.7138. Structure annealed in 18 s, f = 56.2182. Structure annealed in 19 s, f = 254.674. Structure annealed in 18 s, f = 63.5881. Structure annealed in 18 s, f = 56.1428. Structure annealed in 19 s, f = 54.3712. Structure annealed in 18 s, f = 55.8058. Structure annealed in 18 s, f = 56.5505. Structure annealed in 19 s, f = 52.4361. Structure annealed in 18 s, f = 61.1205. Structure annealed in 18 s, f = 57.6103. Structure annealed in 18 s, f = 57.2277. Structure annealed in 19 s, f = 57.5795. Structure annealed in 19 s, f = 57.0821. Structure annealed in 18 s, f = 50.3624. Structure annealed in 18 s, f = 55.9353. Structure annealed in 18 s, f = 51.8653. Structure annealed in 19 s, f = 63.3569. Structure annealed in 19 s, f = 71.8425. 100 structures finished in 59 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 50.64 499 0.0463 0.80 63 58.4 0.57 3 1.3968 12.54 18 0.2150 1.07 2 50.74 472 0.0469 1.05 66 55.0 0.55 3 1.2647 11.15 20 0.2249 1.12 3 51.03 479 0.0463 1.04 68 57.7 0.54 2 1.4129 12.42 17 0.1925 1.06 4 51.12 472 0.0446 1.07 86 61.2 0.54 3 1.3860 11.54 15 0.2062 1.12 5 51.58 488 0.0461 0.83 78 58.0 0.49 2 1.3210 11.65 17 0.2172 1.42 6 51.86 476 0.0458 0.80 72 57.7 0.71 5 1.6658 13.88 15 0.1948 1.42 7 51.87 470 0.0447 0.82 70 64.2 0.56 2 1.3408 12.12 17 0.2121 1.36 8 52.15 473 0.0478 1.02 62 54.0 0.57 3 1.2750 12.08 23 0.2317 1.60 9 52.34 497 0.0462 1.05 80 60.1 0.56 2 1.3959 11.99 17 0.2025 1.35 10 52.38 467 0.0455 0.97 74 63.0 0.58 2 1.1803 10.49 18 0.1998 1.07 11 52.58 481 0.0469 0.83 80 56.3 0.69 5 1.7810 13.88 14 0.2636 2.28 12 52.72 499 0.0460 1.07 79 61.3 0.55 2 1.2908 10.88 12 0.1960 1.24 13 52.88 497 0.0471 0.83 81 57.5 0.71 5 1.6150 12.73 20 0.2046 1.02 14 53.04 454 0.0452 0.94 90 64.2 0.57 3 1.2764 11.31 14 0.1692 1.01 15 53.18 464 0.0463 1.03 77 62.1 0.57 2 1.3708 12.71 19 0.2122 1.34 16 53.73 489 0.0455 1.06 83 68.0 0.58 4 1.3652 11.24 19 0.2225 1.42 17 53.79 493 0.0460 1.03 85 63.0 0.56 3 1.6975 13.93 18 0.2153 1.36 18 54.13 467 0.0472 1.02 72 60.3 0.55 3 1.4141 13.06 20 0.2114 1.16 19 54.22 489 0.0469 0.83 72 59.9 0.70 4 1.8454 14.53 18 0.2623 2.22 20 54.23 505 0.0474 1.02 70 55.6 0.56 3 1.5381 12.37 18 0.2281 1.18 Ave 52.51 482 0.0462 0.96 75 59.9 0.59 3 1.4417 12.32 17 0.2141 1.34 +/- 1.12 14 0.0009 0.10 8 3.5 0.06 1 0.1810 1.08 2 0.0214 0.34 Min 50.64 454 0.0446 0.80 62 54.0 0.49 2 1.1803 10.49 12 0.1692 1.01 Max 54.23 505 0.0478 1.07 90 68.0 0.71 5 1.8454 14.53 23 0.2636 2.28 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.969 +/- 0.001 (0.966..0.972, best in conformer 7) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.629 +/- 0.496 % (20.981..22.706) Q normalized by tensor : 19.264 +/- 0.567 % (18.512..20.639) Alignment tensor magnitude : 5.799 +/- 2.801 Hz (6.187..6.623, best 6.435; input 6.353) Alignment tensor rhombicity : 0.617 +/- 0.022 (0.561..0.651, best 0.610; input 0.601) Orientation 2: Correlation coefficient : 0.964 +/- 0.002 (0.962..0.967, best in conformer 2) Q = rms(Dcalc-Dobs)/rms(Dobs): 24.735 +/- 0.611 % (23.799..25.772) Q normalized by tensor : 20.647 +/- 0.625 % (19.430..21.729) Alignment tensor magnitude : -6.751 +/- 0.081 Hz (-6.631..-6.932, best -6.727; input -6.818) Alignment tensor rhombicity : 0.340 +/- 0.025 (0.292..0.388, best 0.339; input 0.282) Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 76 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, 148 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. 2125 of 2125 peaks, 2125 of 2125 assignments selected. Volume of 2125 peaks set. Calibration constant for peak list 1: 8.96E+06 Upper limit set for 2125 peaks. Distance bounds: All : 2125 100.0% Intraresidue, |i-j|=0 : 871 41.0% Sequential, |i-j|=1 : 740 34.8% Short-range, |i-j|<=1 : 1611 75.8% Medium-range, 1<|i-j|<5: 180 8.5% Long-range, |i-j|>=5 : 16 0.8% Limit -2.99 A : 261 12.3% Limit 3.00-3.99 A : 879 41.4% Limit 4.00-4.99 A : 591 27.8% Limit 5.00-5.99 A : 263 12.4% Limit 6.00- A : 128 6.0% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. 7125 of 9250 peaks, 7125 of 9250 assignments selected. Volume of 7125 peaks set. Calibration constant for peak list 2: 1.43E+07 Upper limit set for 7125 peaks. Distance bounds: All : 7125 100.0% Intraresidue, |i-j|=0 : 4500 63.2% Sequential, |i-j|=1 : 480 6.7% Short-range, |i-j|<=1 : 4980 69.9% Medium-range, 1<|i-j|<5: 291 4.1% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1569 22.0% Limit 3.00-3.99 A : 2404 33.7% Limit 4.00-4.99 A : 1877 26.3% Limit 5.00-5.99 A : 820 11.5% Limit 6.00- A : 451 6.3% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. 209 of 9459 peaks, 209 of 9459 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 6.51E+06 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 57 27.3% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 57 27.3% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 28 13.4% Limit 3.00-3.99 A : 84 40.2% Limit 4.00-4.99 A : 95 45.5% Limit 5.00-5.99 A : 1 0.5% Limit 6.00- A : 0 0.0% 9459 of 9459 peaks, 9459 of 9459 assignments selected. 0 of 9459 peaks, 0 of 9459 assignments selected. Assignment of 9459 peaks deleted. 9459 of 9459 peaks, 9459 of 9459 assignments selected. Distance restraint file "cycle3.upl" read, 3917 upper limits, 6165 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9121 upper limits, 9121 assignments. 8224 upper limits added, 91/467 at lower/upper bound, average 4.19 A. 3147 duplicate distance restraints deleted. 1258 distance restraints deleted. Distance restraint file "cycle4.upl" written, 3819 upper limits, 5779 assignments. Distance bounds: All : 3819 100.0% Intraresidue, |i-j|=0 : 1134 29.7% Sequential, |i-j|=1 : 782 20.5% Short-range, |i-j|<=1 : 1916 50.2% Medium-range, 1<|i-j|<5: 754 19.7% Long-range, |i-j|>=5 : 1149 30.1% Limit -2.99 A : 235 6.2% Limit 3.00-3.99 A : 1253 32.8% Limit 4.00-4.99 A : 1275 33.4% Limit 5.00-5.99 A : 705 18.5% Limit 6.00- A : 346 9.1% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. Distance restraint file "cycle4.upl" read, 3819 upper limits, 5779 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 11 stereospecific assignments added. 6 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "cycle.aco" read, 2582 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 18 s, f = 9.09561. Structure annealed in 17 s, f = 9.25101. Structure annealed in 17 s, f = 8.73707. Structure annealed in 17 s, f = 10.0443. Structure annealed in 18 s, f = 8.14553. Structure annealed in 18 s, f = 12.3349. Structure annealed in 18 s, f = 8.66229. Structure annealed in 18 s, f = 6.98709. Structure annealed in 18 s, f = 10.6385. Structure annealed in 18 s, f = 14.8115. Structure annealed in 18 s, f = 9.07521. Structure annealed in 18 s, f = 16.8771. Structure annealed in 18 s, f = 10.0897. Structure annealed in 18 s, f = 9.66963. Structure annealed in 18 s, f = 7.98242. Structure annealed in 18 s, f = 11.6308. Structure annealed in 18 s, f = 11.0331. Structure annealed in 18 s, f = 8.49726. Structure annealed in 18 s, f = 19.8461. Structure annealed in 18 s, f = 14.0665. Structure annealed in 18 s, f = 8.15791. Structure annealed in 18 s, f = 13.2638. Structure annealed in 18 s, f = 7.43098. Structure annealed in 18 s, f = 12.0785. Structure annealed in 18 s, f = 8.56411. Structure annealed in 17 s, f = 7.84413. Structure annealed in 18 s, f = 8.48152. Structure annealed in 18 s, f = 14.9632. Structure annealed in 18 s, f = 9.67677. Structure annealed in 18 s, f = 7.79995. Structure annealed in 18 s, f = 9.40487. Structure annealed in 18 s, f = 11.7787. Structure annealed in 18 s, f = 13.2227. Structure annealed in 18 s, f = 8.76235. Structure annealed in 18 s, f = 7.20616. Structure annealed in 18 s, f = 9.31444. Structure annealed in 18 s, f = 8.44364. Structure annealed in 18 s, f = 9.09217. Structure annealed in 18 s, f = 8.50560. Structure annealed in 17 s, f = 11.8562. Structure annealed in 17 s, f = 8.06486. Structure annealed in 18 s, f = 10.0372. Structure annealed in 18 s, f = 7.81228. Structure annealed in 18 s, f = 13.0143. Structure annealed in 18 s, f = 16.5756. Structure annealed in 18 s, f = 9.26887. Structure annealed in 18 s, f = 15.5419. Structure annealed in 18 s, f = 9.01321. Structure annealed in 18 s, f = 9.08067. Structure annealed in 18 s, f = 7.41806. Structure annealed in 18 s, f = 16.9512. Structure annealed in 18 s, f = 9.43941. Structure annealed in 18 s, f = 8.52211. Structure annealed in 18 s, f = 7.14097. Structure annealed in 19 s, f = 196.749. Structure annealed in 18 s, f = 10.0981. Structure annealed in 18 s, f = 8.47577. Structure annealed in 18 s, f = 10.0325. Structure annealed in 18 s, f = 9.90503. Structure annealed in 18 s, f = 13.1718. Structure annealed in 18 s, f = 6.64411. Structure annealed in 18 s, f = 13.0243. Structure annealed in 18 s, f = 8.84575. Structure annealed in 18 s, f = 12.7456. Structure annealed in 18 s, f = 7.57904. Structure annealed in 18 s, f = 7.94563. Structure annealed in 18 s, f = 9.55897. Structure annealed in 18 s, f = 8.17308. Structure annealed in 18 s, f = 10.7888. Structure annealed in 18 s, f = 10.4402. Structure annealed in 18 s, f = 10.4940. Structure annealed in 18 s, f = 10.9794. Structure annealed in 18 s, f = 17.9664. Structure annealed in 18 s, f = 10.5037. Structure annealed in 18 s, f = 7.97975. Structure annealed in 18 s, f = 12.4223. Structure annealed in 18 s, f = 12.6378. Structure annealed in 18 s, f = 13.5911. Structure annealed in 18 s, f = 12.6861. Structure annealed in 17 s, f = 8.15548. Structure annealed in 18 s, f = 30.2252. Structure annealed in 18 s, f = 13.3738. Structure annealed in 18 s, f = 12.9834. Structure annealed in 17 s, f = 8.67750. Structure annealed in 17 s, f = 11.6565. Structure annealed in 17 s, f = 11.2428. Structure annealed in 17 s, f = 10.7872. Structure annealed in 17 s, f = 10.1116. Structure annealed in 17 s, f = 7.30343. Structure annealed in 17 s, f = 11.8615. Structure annealed in 18 s, f = 9.66650. Structure annealed in 17 s, f = 7.71287. Structure annealed in 17 s, f = 10.4590. Structure annealed in 18 s, f = 8.53172. Structure annealed in 17 s, f = 10.1913. Structure annealed in 17 s, f = 16.6834. Structure annealed in 17 s, f = 13.8705. Structure annealed in 17 s, f = 13.1151. Structure annealed in 17 s, f = 32.4555. Structure annealed in 18 s, f = 15.9784. 100 structures finished in 56 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 7.46 132 0.0094 0.30 10 20.0 0.33 2 0.8773 8.00 12 0.1606 1.20 2 7.49 123 0.0092 0.30 10 19.5 0.37 2 0.8636 8.19 17 0.2078 0.99 3 7.68 133 0.0097 0.31 12 21.0 0.35 2 0.7774 6.49 16 0.2016 1.64 4 7.84 118 0.0096 0.30 9 20.8 0.31 2 0.8520 7.46 14 0.1824 1.22 5 7.89 119 0.0092 0.30 12 18.6 0.31 2 0.7955 7.37 11 0.1953 1.29 6 8.04 131 0.0091 0.31 18 20.3 0.33 2 0.8394 7.51 19 0.1641 1.07 7 8.30 151 0.0103 0.29 12 22.0 0.35 2 0.8340 6.99 9 0.1945 1.73 8 8.31 130 0.0101 0.38 15 21.0 0.39 2 0.8873 8.40 14 0.2047 1.35 9 8.43 115 0.0091 0.31 12 20.4 0.35 2 0.8438 7.87 13 0.1649 1.22 10 8.45 125 0.0087 0.30 13 22.3 0.33 2 0.9385 9.29 16 0.2115 1.13 11 8.46 121 0.0099 0.39 12 20.5 0.36 2 0.8719 8.01 12 0.1740 1.13 12 8.46 134 0.0098 0.40 10 20.9 0.40 2 0.7976 7.12 15 0.2147 1.36 13 8.48 141 0.0104 0.29 14 22.9 0.34 2 0.8922 7.59 16 0.1703 1.29 14 8.52 119 0.0097 0.49 13 19.7 0.42 2 0.7448 6.41 14 0.1968 1.43 15 8.66 138 0.0102 0.29 16 20.8 0.39 2 0.8535 7.34 17 0.1844 1.31 16 8.73 136 0.0085 0.30 14 23.2 0.34 2 0.8037 7.14 17 0.2042 1.59 17 8.87 141 0.0099 0.31 15 22.1 0.41 2 0.7689 6.82 17 0.2243 1.59 18 8.92 146 0.0108 0.39 14 21.8 0.33 2 0.8981 8.18 14 0.1975 1.30 19 8.98 150 0.0105 0.57 13 21.9 0.32 2 0.9141 8.85 14 0.2007 2.02 20 8.99 126 0.0095 0.31 12 21.9 0.40 2 0.7736 7.65 9 0.1928 1.88 Ave 8.35 131 0.0097 0.34 13 21.1 0.36 2 0.8414 7.63 14 0.1924 1.39 +/- 0.46 11 0.0006 0.07 2 1.1 0.03 0 0.0521 0.72 3 0.0176 0.27 Min 7.46 115 0.0085 0.29 9 18.6 0.31 2 0.7448 6.41 9 0.1606 0.99 Max 8.99 151 0.0108 0.57 18 23.2 0.42 2 0.9385 9.29 19 0.2243 2.02 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.972 +/- 0.001 (0.969..0.975, best in conformer 13) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.751 +/- 0.519 % (19.606..21.779) Q normalized by tensor : 18.513 +/- 0.452 % (17.542..19.260) Alignment tensor magnitude : 6.426 +/- 0.096 Hz (6.192..6.614, best 6.300; input 6.353) Alignment tensor rhombicity : 0.618 +/- 0.019 (0.564..0.654, best 0.620; input 0.601) Orientation 2: Correlation coefficient : 0.969 +/- 0.001 (0.967..0.972, best in conformer 14) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.980 +/- 0.552 % (21.788..23.835) Q normalized by tensor : 19.312 +/- 0.501 % (18.677..19.985) Alignment tensor magnitude : -6.690 +/- 0.084 Hz (-6.566..-6.840, best -6.566; input -6.818) Alignment tensor rhombicity : 0.349 +/- 0.023 (0.292..0.383, best 0.345; input 0.282) Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 73 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, 148 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. 2125 of 2125 peaks, 2125 of 2125 assignments selected. Volume of 2125 peaks set. Calibration constant for peak list 1: 8.96E+06 Upper limit set for 2125 peaks. Distance bounds: All : 2125 100.0% Intraresidue, |i-j|=0 : 871 41.0% Sequential, |i-j|=1 : 740 34.8% Short-range, |i-j|<=1 : 1611 75.8% Medium-range, 1<|i-j|<5: 180 8.5% Long-range, |i-j|>=5 : 16 0.8% Limit -2.99 A : 261 12.3% Limit 3.00-3.99 A : 879 41.4% Limit 4.00-4.99 A : 591 27.8% Limit 5.00-5.99 A : 263 12.4% Limit 6.00- A : 128 6.0% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. 7125 of 9250 peaks, 7125 of 9250 assignments selected. Volume of 7125 peaks set. Calibration constant for peak list 2: 1.43E+07 Upper limit set for 7125 peaks. Distance bounds: All : 7125 100.0% Intraresidue, |i-j|=0 : 4500 63.2% Sequential, |i-j|=1 : 480 6.7% Short-range, |i-j|<=1 : 4980 69.9% Medium-range, 1<|i-j|<5: 291 4.1% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1569 22.0% Limit 3.00-3.99 A : 2404 33.7% Limit 4.00-4.99 A : 1877 26.3% Limit 5.00-5.99 A : 820 11.5% Limit 6.00- A : 451 6.3% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. 209 of 9459 peaks, 209 of 9459 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 6.51E+06 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 57 27.3% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 57 27.3% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 28 13.4% Limit 3.00-3.99 A : 84 40.2% Limit 4.00-4.99 A : 95 45.5% Limit 5.00-5.99 A : 1 0.5% Limit 6.00- A : 0 0.0% 9459 of 9459 peaks, 9459 of 9459 assignments selected. 0 of 9459 peaks, 0 of 9459 assignments selected. Assignment of 9459 peaks deleted. 9459 of 9459 peaks, 9459 of 9459 assignments selected. Distance restraint file "cycle4.upl" read, 3819 upper limits, 5779 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9121 upper limits, 9121 assignments. 8216 upper limits added, 94/472 at lower/upper bound, average 4.19 A. 3260 duplicate distance restraints deleted. 1225 distance restraints deleted. Distance restraint file "cycle5.upl" written, 3731 upper limits, 5316 assignments. Distance bounds: All : 3731 100.0% Intraresidue, |i-j|=0 : 1130 30.3% Sequential, |i-j|=1 : 758 20.3% Short-range, |i-j|<=1 : 1888 50.6% Medium-range, 1<|i-j|<5: 748 20.0% Long-range, |i-j|>=5 : 1095 29.3% Limit -2.99 A : 232 6.2% Limit 3.00-3.99 A : 1216 32.6% Limit 4.00-4.99 A : 1214 32.5% Limit 5.00-5.99 A : 716 19.2% Limit 6.00- A : 348 9.3% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. Distance restraint file "cycle5.upl" read, 3731 upper limits, 5316 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 11 stereospecific assignments added. 6 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "cycle.aco" read, 2582 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 5.68154. Structure annealed in 17 s, f = 7.56722. Structure annealed in 17 s, f = 10.0367. Structure annealed in 17 s, f = 10.9294. Structure annealed in 17 s, f = 5.76540. Structure annealed in 17 s, f = 13.2328. Structure annealed in 17 s, f = 4.50085. Structure annealed in 17 s, f = 6.82086. Structure annealed in 17 s, f = 5.25501. Structure annealed in 18 s, f = 3.79285. Structure annealed in 17 s, f = 4.76030. Structure annealed in 18 s, f = 4.44133. Structure annealed in 18 s, f = 4.03445. Structure annealed in 17 s, f = 9.55570. Structure annealed in 17 s, f = 7.07645. Structure annealed in 17 s, f = 7.67352. Structure annealed in 17 s, f = 6.79266. Structure annealed in 17 s, f = 3.97687. Structure annealed in 17 s, f = 9.76325. Structure annealed in 17 s, f = 5.95806. Structure annealed in 17 s, f = 6.74716. Structure annealed in 17 s, f = 7.05156. Structure annealed in 17 s, f = 7.57804. Structure annealed in 17 s, f = 10.2265. Structure annealed in 17 s, f = 5.26570. Structure annealed in 17 s, f = 7.49991. Structure annealed in 17 s, f = 6.90633. Structure annealed in 17 s, f = 8.78614. Structure annealed in 17 s, f = 3.87811. Structure annealed in 17 s, f = 7.83355. Structure annealed in 17 s, f = 5.97571. Structure annealed in 17 s, f = 6.73303. Structure annealed in 18 s, f = 3.12108. Structure annealed in 17 s, f = 5.89785. Structure annealed in 17 s, f = 15.4289. Structure annealed in 17 s, f = 14.8164. Structure annealed in 17 s, f = 8.15482. Structure annealed in 18 s, f = 5.58504. Structure annealed in 17 s, f = 15.2980. Structure annealed in 17 s, f = 5.76815. Structure annealed in 17 s, f = 8.56400. Structure annealed in 18 s, f = 19.8582. Structure annealed in 17 s, f = 15.8312. Structure annealed in 17 s, f = 5.09459. Structure annealed in 17 s, f = 14.8941. Structure annealed in 18 s, f = 3.52345. Structure annealed in 17 s, f = 6.63943. Structure annealed in 17 s, f = 5.90504. Structure annealed in 17 s, f = 5.36673. Structure annealed in 17 s, f = 6.96525. Structure annealed in 17 s, f = 5.75560. Structure annealed in 17 s, f = 8.65575. Structure annealed in 17 s, f = 4.82008. Structure annealed in 17 s, f = 5.96487. Structure annealed in 17 s, f = 6.20631. Structure annealed in 18 s, f = 3.87661. Structure annealed in 17 s, f = 9.09919. Structure annealed in 17 s, f = 3.90545. Structure annealed in 17 s, f = 4.44255. Structure annealed in 17 s, f = 5.47624. Structure annealed in 18 s, f = 4.09877. Structure annealed in 17 s, f = 6.83561. Structure annealed in 18 s, f = 3.18876. Structure annealed in 18 s, f = 4.77515. Structure annealed in 17 s, f = 6.62077. Structure annealed in 18 s, f = 4.58753. Structure annealed in 18 s, f = 4.28626. Structure annealed in 17 s, f = 4.28815. Structure annealed in 18 s, f = 6.33089. Structure annealed in 18 s, f = 5.49002. Structure annealed in 17 s, f = 9.48528. Structure annealed in 17 s, f = 10.9790. Structure annealed in 17 s, f = 13.4379. Structure annealed in 17 s, f = 7.88053. Structure annealed in 17 s, f = 14.5862. Structure annealed in 17 s, f = 7.78019. Structure annealed in 17 s, f = 5.83527. Structure annealed in 17 s, f = 6.52940. Structure annealed in 17 s, f = 4.11140. Structure annealed in 17 s, f = 6.21381. Structure annealed in 17 s, f = 5.22191. Structure annealed in 17 s, f = 5.98505. Structure annealed in 17 s, f = 4.78298. Structure annealed in 17 s, f = 4.08445. Structure annealed in 17 s, f = 201.575. Structure annealed in 17 s, f = 17.4749. Structure annealed in 17 s, f = 5.72609. Structure annealed in 17 s, f = 5.00661. Structure annealed in 17 s, f = 4.37504. Structure annealed in 17 s, f = 4.72820. Structure annealed in 17 s, f = 3.77862. Structure annealed in 17 s, f = 5.42246. Structure annealed in 17 s, f = 3.48604. Structure annealed in 17 s, f = 7.14854. Structure annealed in 17 s, f = 3.48392. Structure annealed in 17 s, f = 6.26094. Structure annealed in 17 s, f = 14.0621. Structure annealed in 17 s, f = 6.84054. Structure annealed in 17 s, f = 7.20280. Structure annealed in 17 s, f = 5.22485. 100 structures finished in 54 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 3.37 65 0.0058 0.31 4 11.6 0.24 0 0.5230 4.45 12 0.1717 1.35 2 3.98 57 0.0064 0.32 3 12.1 0.29 2 0.5870 5.05 11 0.1795 1.53 3 4.16 51 0.0075 0.50 7 11.7 0.26 0 0.5431 4.63 10 0.1736 1.52 4 4.25 66 0.0073 0.39 5 12.6 0.29 0 0.5096 4.49 10 0.1806 1.79 5 4.31 67 0.0085 0.48 1 10.7 0.26 0 0.5418 4.89 12 0.2133 1.58 6 4.46 76 0.0102 0.49 1 10.5 0.42 2 0.5949 5.25 12 0.1815 1.43 7 4.49 72 0.0064 0.31 3 12.3 0.22 0 0.5629 4.06 14 0.1845 1.14 8 4.50 66 0.0071 0.34 3 13.5 0.23 2 0.6085 5.16 13 0.1983 1.12 9 4.52 63 0.0062 0.29 3 12.7 0.38 0 0.5070 4.54 13 0.1913 1.42 10 4.61 64 0.0080 0.33 5 12.2 0.38 2 0.6420 5.39 9 0.1695 1.32 11 4.63 69 0.0100 0.54 5 11.4 0.38 0 0.5380 4.44 9 0.1674 1.73 12 4.72 51 0.0111 0.72 1 9.9 0.24 0 0.4810 4.39 11 0.1578 1.13 13 4.73 67 0.0092 0.46 6 12.3 0.26 0 0.5299 4.48 11 0.1799 1.63 14 4.78 69 0.0071 0.26 3 14.0 0.29 2 0.6196 5.43 20 0.1935 1.04 15 4.79 66 0.0093 0.51 6 11.1 0.37 0 0.4875 4.16 10 0.1961 1.80 16 4.82 85 0.0083 0.33 5 13.3 0.27 1 0.6033 5.02 12 0.1659 1.37 17 4.82 71 0.0068 0.25 4 12.2 0.33 2 0.6258 5.50 14 0.2150 1.31 18 4.96 80 0.0069 0.26 2 12.0 0.29 0 0.5493 4.50 10 0.1529 1.39 19 5.13 71 0.0073 0.28 6 12.8 0.28 2 0.6028 5.22 9 0.1895 1.54 20 5.16 68 0.0093 0.72 2 12.2 0.25 0 0.5256 4.53 12 0.1764 1.28 Ave 4.56 67 0.0079 0.40 4 12.1 0.30 1 0.5591 4.78 12 0.1819 1.42 +/- 0.40 8 0.0015 0.14 2 1.0 0.06 1 0.0470 0.43 2 0.0160 0.22 Min 3.37 51 0.0058 0.25 1 9.9 0.22 0 0.4810 4.06 9 0.1529 1.04 Max 5.16 85 0.0111 0.72 7 14.0 0.42 2 0.6420 5.50 20 0.2150 1.80 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.974 +/- 0.002 (0.970..0.977, best in conformer 15) Q = rms(Dcalc-Dobs)/rms(Dobs): 19.959 +/- 0.677 % (18.739..21.356) Q normalized by tensor : 18.021 +/- 0.702 % (16.776..19.498) Alignment tensor magnitude : 6.390 +/- 0.040 Hz (6.325..6.455, best 6.432; input 6.353) Alignment tensor rhombicity : 0.601 +/- 0.022 (0.568..0.642, best 0.606; input 0.601) Orientation 2: Correlation coefficient : 0.972 +/- 0.002 (0.968..0.975, best in conformer 2) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.113 +/- 0.649 % (20.728..23.366) Q normalized by tensor : 18.766 +/- 0.545 % (17.580..20.126) Alignment tensor magnitude : -6.640 +/- 0.071 Hz (-6.490..-6.775, best -6.490; input -6.818) Alignment tensor rhombicity : 0.338 +/- 0.028 (0.265..0.388, best 0.311; input 0.282) Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 71 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, 148 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. 2125 of 2125 peaks, 2125 of 2125 assignments selected. Volume of 2125 peaks set. Calibration constant for peak list 1: 8.96E+06 Upper limit set for 2125 peaks. Distance bounds: All : 2125 100.0% Intraresidue, |i-j|=0 : 871 41.0% Sequential, |i-j|=1 : 740 34.8% Short-range, |i-j|<=1 : 1611 75.8% Medium-range, 1<|i-j|<5: 180 8.5% Long-range, |i-j|>=5 : 16 0.8% Limit -2.99 A : 261 12.3% Limit 3.00-3.99 A : 879 41.4% Limit 4.00-4.99 A : 591 27.8% Limit 5.00-5.99 A : 263 12.4% Limit 6.00- A : 128 6.0% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. 7125 of 9250 peaks, 7125 of 9250 assignments selected. Volume of 7125 peaks set. Calibration constant for peak list 2: 1.43E+07 Upper limit set for 7125 peaks. Distance bounds: All : 7125 100.0% Intraresidue, |i-j|=0 : 4500 63.2% Sequential, |i-j|=1 : 480 6.7% Short-range, |i-j|<=1 : 4980 69.9% Medium-range, 1<|i-j|<5: 291 4.1% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1569 22.0% Limit 3.00-3.99 A : 2404 33.7% Limit 4.00-4.99 A : 1877 26.3% Limit 5.00-5.99 A : 820 11.5% Limit 6.00- A : 451 6.3% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. 209 of 9459 peaks, 209 of 9459 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 6.51E+06 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 57 27.3% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 57 27.3% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 28 13.4% Limit 3.00-3.99 A : 84 40.2% Limit 4.00-4.99 A : 95 45.5% Limit 5.00-5.99 A : 1 0.5% Limit 6.00- A : 0 0.0% 9459 of 9459 peaks, 9459 of 9459 assignments selected. 0 of 9459 peaks, 0 of 9459 assignments selected. Assignment of 9459 peaks deleted. 9459 of 9459 peaks, 9459 of 9459 assignments selected. Distance restraint file "cycle5.upl" read, 3731 upper limits, 5316 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9121 upper limits, 9121 assignments. 8199 upper limits added, 95/472 at lower/upper bound, average 4.20 A. 3339 duplicate distance restraints deleted. 1191 distance restraints deleted. Distance restraint file "cycle6.upl" written, 3669 upper limits, 4975 assignments. Distance bounds: All : 3669 100.0% Intraresidue, |i-j|=0 : 1120 30.5% Sequential, |i-j|=1 : 741 20.2% Short-range, |i-j|<=1 : 1861 50.7% Medium-range, 1<|i-j|<5: 741 20.2% Long-range, |i-j|>=5 : 1067 29.1% Limit -2.99 A : 232 6.3% Limit 3.00-3.99 A : 1192 32.5% Limit 4.00-4.99 A : 1182 32.2% Limit 5.00-5.99 A : 722 19.7% Limit 6.00- A : 336 9.2% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. Distance restraint file "cycle6.upl" read, 3669 upper limits, 4975 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 11 stereospecific assignments added. 6 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "cycle.aco" read, 2582 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 2.18989. Structure annealed in 17 s, f = 15.6473. Structure annealed in 17 s, f = 3.47399. Structure annealed in 17 s, f = 5.15943. Structure annealed in 19 s, f = 1.46818. Structure annealed in 17 s, f = 2.42850. Structure annealed in 18 s, f = 2.35856. Structure annealed in 18 s, f = 1.88903. Structure annealed in 17 s, f = 4.13021. Structure annealed in 19 s, f = 1.77095. Structure annealed in 17 s, f = 2.67662. Structure annealed in 17 s, f = 2.07839. Structure annealed in 17 s, f = 6.63593. Structure annealed in 18 s, f = 1.72189. Structure annealed in 17 s, f = 3.58533. Structure annealed in 17 s, f = 4.37753. Structure annealed in 17 s, f = 2.23485. Structure annealed in 17 s, f = 6.05484. Structure annealed in 17 s, f = 5.78827. Structure annealed in 17 s, f = 2.86040. Structure annealed in 17 s, f = 3.21833. Structure annealed in 17 s, f = 3.69453. Structure annealed in 17 s, f = 2.86082. Structure annealed in 18 s, f = 1.46615. Structure annealed in 17 s, f = 6.96723. Structure annealed in 19 s, f = 1.29780. Structure annealed in 17 s, f = 9.14562. Structure annealed in 17 s, f = 6.65804. Structure annealed in 17 s, f = 2.83869. Structure annealed in 17 s, f = 3.28195. Structure annealed in 17 s, f = 32.0204. Structure annealed in 17 s, f = 5.20894. Structure annealed in 17 s, f = 4.12124. Structure annealed in 17 s, f = 5.11064. Structure annealed in 17 s, f = 4.70252. Structure annealed in 17 s, f = 5.79067. Structure annealed in 17 s, f = 4.37882. Structure annealed in 18 s, f = 2.34399. Structure annealed in 18 s, f = 2.36365. Structure annealed in 17 s, f = 4.10603. Structure annealed in 17 s, f = 3.02917. Structure annealed in 18 s, f = 3.13528. Structure annealed in 17 s, f = 2.22732. Structure annealed in 17 s, f = 8.71256. Structure annealed in 17 s, f = 2.45409. Structure annealed in 17 s, f = 4.49517. Structure annealed in 17 s, f = 2.32771. Structure annealed in 17 s, f = 6.49057. Structure annealed in 17 s, f = 2.51213. Structure annealed in 17 s, f = 3.62853. Structure annealed in 18 s, f = 2.23693. Structure annealed in 17 s, f = 5.37718. Structure annealed in 17 s, f = 4.50352. Structure annealed in 17 s, f = 3.50743. Structure annealed in 17 s, f = 5.43716. Structure annealed in 17 s, f = 3.80032. Structure annealed in 16 s, f = 5.81294. Structure annealed in 17 s, f = 31.3207. Structure annealed in 17 s, f = 3.06906. Structure annealed in 17 s, f = 4.94637. Structure annealed in 18 s, f = 2.06368. Structure annealed in 17 s, f = 4.17683. Structure annealed in 17 s, f = 2.48576. Structure annealed in 19 s, f = 1.34272. Structure annealed in 17 s, f = 17.5117. Structure annealed in 17 s, f = 4.31189. Structure annealed in 17 s, f = 4.86530. Structure annealed in 17 s, f = 7.26547. Structure annealed in 17 s, f = 3.45312. Structure annealed in 17 s, f = 6.09262. Structure annealed in 17 s, f = 2.93275. Structure annealed in 19 s, f = 0.961075. Structure annealed in 17 s, f = 2.25457. Structure annealed in 17 s, f = 7.18314. Structure annealed in 17 s, f = 2.22031. Structure annealed in 17 s, f = 2.07031. Structure annealed in 18 s, f = 2.85598. Structure annealed in 17 s, f = 8.39831. Structure annealed in 17 s, f = 5.21360. Structure annealed in 17 s, f = 3.84442. Structure annealed in 17 s, f = 2.96046. Structure annealed in 16 s, f = 6.07350. Structure annealed in 16 s, f = 5.59331. Structure annealed in 16 s, f = 5.42880. Structure annealed in 17 s, f = 4.30066. Structure annealed in 17 s, f = 3.57107. Structure annealed in 17 s, f = 3.25569. Structure annealed in 19 s, f = 0.769248. Structure annealed in 17 s, f = 3.30505. Structure annealed in 18 s, f = 1.59267. Structure annealed in 19 s, f = 1.40964. Structure annealed in 17 s, f = 2.94757. Structure annealed in 16 s, f = 5.67385. Structure annealed in 16 s, f = 4.87230. Structure annealed in 17 s, f = 5.45176. Structure annealed in 18 s, f = 1.74300. Structure annealed in 17 s, f = 3.62659. Structure annealed in 18 s, f = 1.96102. Structure annealed in 17 s, f = 3.67482. Structure annealed in 17 s, f = 2.28043. 100 structures finished in 56 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 1.21 13 0.0037 0.26 0 4.2 0.14 0 0.2824 2.56 10 0.1365 0.99 2 1.76 33 0.0067 0.34 1 6.1 0.22 0 0.3308 3.06 9 0.1456 1.00 3 1.84 26 0.0048 0.26 1 4.3 0.29 0 0.3016 2.93 7 0.1641 1.04 4 1.97 24 0.0050 0.26 0 5.0 0.15 0 0.3678 3.49 11 0.1496 1.13 5 2.23 29 0.0062 0.27 1 6.9 0.23 0 0.3428 3.11 13 0.1563 1.00 6 2.27 11 0.0031 0.26 0 4.0 0.14 0 0.2448 2.40 10 0.1494 0.96 7 2.27 30 0.0069 0.47 0 5.8 0.14 0 0.3779 3.47 8 0.1593 1.13 8 2.41 28 0.0053 0.30 1 6.9 0.26 0 0.3908 3.77 9 0.1203 0.81 9 2.46 27 0.0072 0.44 0 5.9 0.15 0 0.2810 2.74 18 0.1978 1.17 10 2.47 21 0.0045 0.26 1 5.5 0.31 0 0.3316 3.06 9 0.1502 1.14 11 2.47 34 0.0058 0.27 1 6.2 0.22 0 0.3847 3.46 10 0.1210 0.84 12 2.48 28 0.0055 0.26 2 6.5 0.24 0 0.3079 2.82 13 0.1648 1.09 13 2.58 41 0.0070 0.24 1 6.6 0.20 0 0.3558 3.20 16 0.1466 0.92 14 2.64 28 0.0043 0.26 0 6.7 0.16 0 0.3424 2.85 13 0.1985 1.17 15 2.67 25 0.0042 0.26 0 5.3 0.15 0 0.2907 2.70 8 0.1166 0.92 16 2.70 33 0.0074 0.48 2 6.3 0.24 0 0.3651 3.16 11 0.1632 1.01 17 2.74 33 0.0060 0.37 1 6.3 0.22 0 0.3357 2.97 11 0.1531 1.10 18 2.79 30 0.0037 0.26 0 6.4 0.18 0 0.3487 3.03 9 0.1539 1.23 19 2.88 39 0.0071 0.35 2 5.3 0.23 0 0.3727 3.63 12 0.1757 1.02 20 2.93 23 0.0084 0.56 3 6.7 0.39 0 0.2806 2.57 9 0.1396 0.86 Ave 2.39 28 0.0056 0.32 1 5.9 0.21 0 0.3318 3.05 11 0.1531 1.03 +/- 0.41 7 0.0014 0.09 1 0.9 0.06 0 0.0400 0.36 3 0.0212 0.12 Min 1.21 11 0.0031 0.24 0 4.0 0.14 0 0.2448 2.40 7 0.1166 0.81 Max 2.93 41 0.0084 0.56 3 6.9 0.39 0 0.3908 3.77 18 0.1985 1.23 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.975 +/- 0.002 (0.972..0.979, best in conformer 4) Q = rms(Dcalc-Dobs)/rms(Dobs): 19.348 +/- 0.608 % (18.091..20.689) Q normalized by tensor : 17.396 +/- 0.603 % (16.247..18.603) Alignment tensor magnitude : 6.397 +/- 0.063 Hz (6.305..6.537, best 6.382; input 6.353) Alignment tensor rhombicity : 0.609 +/- 0.017 (0.574..0.641, best 0.586; input 0.601) Orientation 2: Correlation coefficient : 0.971 +/- 0.001 (0.969..0.974, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.470 +/- 0.575 % (21.244..23.386) Q normalized by tensor : 19.105 +/- 0.531 % (17.987..19.809) Alignment tensor magnitude : -6.696 +/- 0.065 Hz (-6.582..-6.825, best -6.703; input -6.818) Alignment tensor rhombicity : 0.293 +/- 0.022 (0.253..0.325, best 0.308; input 0.282) Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 72 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, 148 residues. Standard RDC distances defined. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. 2125 of 2125 peaks, 2125 of 2125 assignments selected. Volume of 2125 peaks set. Calibration constant for peak list 1: 8.96E+06 Upper limit set for 2125 peaks. Distance bounds: All : 2125 100.0% Intraresidue, |i-j|=0 : 871 41.0% Sequential, |i-j|=1 : 740 34.8% Short-range, |i-j|<=1 : 1611 75.8% Medium-range, 1<|i-j|<5: 180 8.5% Long-range, |i-j|>=5 : 16 0.8% Limit -2.99 A : 261 12.3% Limit 3.00-3.99 A : 879 41.4% Limit 4.00-4.99 A : 591 27.8% Limit 5.00-5.99 A : 263 12.4% Limit 6.00- A : 128 6.0% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 3270. *** WARNING: Inconsistent heavy atom assignment for peak 3271. *** WARNING: Inconsistent heavy atom assignment for peak 3274. *** WARNING: Inconsistent heavy atom assignment for peak 3275. *** WARNING: Inconsistent heavy atom assignment for peak 3276. *** WARNING: Inconsistent heavy atom assignment for peak 3278. *** WARNING: Inconsistent heavy atom assignment for peak 3279. *** WARNING: Inconsistent heavy atom assignment for peak 3282. *** WARNING: Inconsistent heavy atom assignment for peak 3283. *** WARNING: Inconsistent heavy atom assignment for peak 4247. *** WARNING: Inconsistent heavy atom assignment for peak 4248. *** WARNING: Inconsistent heavy atom assignment for peak 4249. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Inconsistent heavy atom assignment for peak 5299. *** WARNING: Inconsistent heavy atom assignment for peak 5300. *** WARNING: Inconsistent heavy atom assignment for peak 5301. *** WARNING: Inconsistent heavy atom assignment for peak 5302. *** WARNING: Inconsistent heavy atom assignment for peak 5303. *** WARNING: Inconsistent heavy atom assignment for peak 5304. *** WARNING: Inconsistent heavy atom assignment for peak 5307. *** WARNING: Inconsistent heavy atom assignment for peak 5308. *** WARNING: Inconsistent heavy atom assignment for peak 5457. *** WARNING: Inconsistent heavy atom assignment for peak 5458. *** WARNING: Inconsistent heavy atom assignment for peak 5459. *** WARNING: Inconsistent heavy atom assignment for peak 5460. *** WARNING: Inconsistent heavy atom assignment for peak 5461. *** WARNING: Inconsistent heavy atom assignment for peak 5462. *** WARNING: Inconsistent heavy atom assignment for peak 5465. *** WARNING: Inconsistent heavy atom assignment for peak 5466. *** WARNING: Inconsistent heavy atom assignment for peak 5915. *** WARNING: Inconsistent heavy atom assignment for peak 5916. *** WARNING: Inconsistent heavy atom assignment for peak 5918. *** WARNING: Inconsistent heavy atom assignment for peak 5919. *** WARNING: Inconsistent heavy atom assignment for peak 5920. *** WARNING: Inconsistent heavy atom assignment for peak 5923. *** WARNING: Inconsistent heavy atom assignment for peak 5924. *** WARNING: Inconsistent heavy atom assignment for peak 6325. *** WARNING: Inconsistent heavy atom assignment for peak 6326. *** WARNING: Inconsistent heavy atom assignment for peak 6329. *** WARNING: Inconsistent heavy atom assignment for peak 6330. *** WARNING: Inconsistent heavy atom assignment for peak 6332. *** WARNING: Inconsistent heavy atom assignment for peak 6333. *** WARNING: Inconsistent heavy atom assignment for peak 6334. *** WARNING: Inconsistent heavy atom assignment for peak 6337. *** WARNING: Inconsistent heavy atom assignment for peak 6338. *** WARNING: Inconsistent heavy atom assignment for peak 6975. *** WARNING: Inconsistent heavy atom assignment for peak 6976. *** WARNING: Inconsistent heavy atom assignment for peak 6977. *** WARNING: Inconsistent heavy atom assignment for peak 6978. *** WARNING: Inconsistent heavy atom assignment for peak 6979. *** WARNING: Inconsistent heavy atom assignment for peak 6980. *** WARNING: Inconsistent heavy atom assignment for peak 6983. *** WARNING: Inconsistent heavy atom assignment for peak 6984. *** WARNING: Inconsistent heavy atom assignment for peak 7690. *** WARNING: Inconsistent heavy atom assignment for peak 9221. *** WARNING: Inconsistent heavy atom assignment for peak 9222. *** WARNING: Inconsistent heavy atom assignment for peak 9223. *** WARNING: Inconsistent heavy atom assignment for peak 9224. *** WARNING: Inconsistent heavy atom assignment for peak 9225. *** WARNING: Inconsistent heavy atom assignment for peak 9226. *** WARNING: Inconsistent heavy atom assignment for peak 9227. *** WARNING: Inconsistent heavy atom assignment for peak 9228. *** WARNING: Inconsistent heavy atom assignment for peak 9229. *** WARNING: Inconsistent heavy atom assignment for peak 9898. *** WARNING: Inconsistent heavy atom assignment for peak 9907. *** WARNING: Inconsistent heavy atom assignment for peak 9908. *** WARNING: Inconsistent heavy atom assignment for peak 9910. *** WARNING: Inconsistent heavy atom assignment for peak 9911. *** WARNING: Inconsistent heavy atom assignment for peak 9912. *** WARNING: Inconsistent heavy atom assignment for peak 9914. *** WARNING: Inconsistent heavy atom assignment for peak 9915. *** WARNING: Inconsistent heavy atom assignment for peak 10092. *** WARNING: Inconsistent heavy atom assignment for peak 10093. *** WARNING: Inconsistent heavy atom assignment for peak 10182. *** WARNING: Inconsistent heavy atom assignment for peak 10185. *** WARNING: Inconsistent heavy atom assignment for peak 10186. *** WARNING: Inconsistent heavy atom assignment for peak 10187. *** WARNING: Inconsistent heavy atom assignment for peak 10188. *** WARNING: Inconsistent heavy atom assignment for peak 10189. *** WARNING: Inconsistent heavy atom assignment for peak 10190. *** WARNING: Inconsistent heavy atom assignment for peak 10191. *** WARNING: Inconsistent heavy atom assignment for peak 10192. *** WARNING: Inconsistent heavy atom assignment for peak 10193. *** WARNING: Inconsistent heavy atom assignment for peak 10194. *** WARNING: Inconsistent heavy atom assignment for peak 10195. *** WARNING: Inconsistent heavy atom assignment for peak 10196. *** WARNING: Inconsistent heavy atom assignment for peak 10197. *** WARNING: Inconsistent heavy atom assignment for peak 10198. *** WARNING: Inconsistent heavy atom assignment for peak 10199. *** WARNING: Inconsistent heavy atom assignment for peak 10200. *** WARNING: Inconsistent heavy atom assignment for peak 10202. *** WARNING: Inconsistent heavy atom assignment for peak 10568. *** WARNING: Inconsistent heavy atom assignment for peak 10569. *** WARNING: Inconsistent heavy atom assignment for peak 10570. *** WARNING: Inconsistent heavy atom assignment for peak 10571. *** WARNING: Inconsistent heavy atom assignment for peak 10572. *** WARNING: Inconsistent heavy atom assignment for peak 10835. *** WARNING: Inconsistent heavy atom assignment for peak 10836. *** WARNING: Inconsistent heavy atom assignment for peak 10837. *** WARNING: Inconsistent heavy atom assignment for peak 10838. *** WARNING: Inconsistent heavy atom assignment for peak 10839. *** WARNING: Inconsistent heavy atom assignment for peak 10841. *** WARNING: Inconsistent heavy atom assignment for peak 10842. *** WARNING: Inconsistent heavy atom assignment for peak 10843. *** WARNING: Inconsistent heavy atom assignment for peak 10846. *** WARNING: Inconsistent heavy atom assignment for peak 11379. *** WARNING: Inconsistent heavy atom assignment for peak 11381. *** WARNING: Inconsistent heavy atom assignment for peak 11382. *** WARNING: Inconsistent heavy atom assignment for peak 11506. *** WARNING: Inconsistent heavy atom assignment for peak 11591. Peak list "cnoeabs.peaks" read, 7125 peaks, 5286 assignments. 7125 of 9250 peaks, 7125 of 9250 assignments selected. Volume of 7125 peaks set. Calibration constant for peak list 2: 1.43E+07 Upper limit set for 7125 peaks. Distance bounds: All : 7125 100.0% Intraresidue, |i-j|=0 : 4500 63.2% Sequential, |i-j|=1 : 480 6.7% Short-range, |i-j|<=1 : 4980 69.9% Medium-range, 1<|i-j|<5: 291 4.1% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1569 22.0% Limit 3.00-3.99 A : 2404 33.7% Limit 4.00-4.99 A : 1877 26.3% Limit 5.00-5.99 A : 820 11.5% Limit 6.00- A : 451 6.3% Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "aronoe.peaks" read, 209 peaks, 57 assignments. 209 of 9459 peaks, 209 of 9459 assignments selected. Volume of 209 peaks set. Calibration constant for peak list 3: 6.51E+06 Upper limit set for 209 peaks. Distance bounds: All : 209 100.0% Intraresidue, |i-j|=0 : 57 27.3% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 57 27.3% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 28 13.4% Limit 3.00-3.99 A : 84 40.2% Limit 4.00-4.99 A : 95 45.5% Limit 5.00-5.99 A : 1 0.5% Limit 6.00- A : 0 0.0% 9459 of 9459 peaks, 9459 of 9459 assignments selected. 0 of 9459 peaks, 0 of 9459 assignments selected. Assignment of 9459 peaks deleted. 9459 of 9459 peaks, 9459 of 9459 assignments selected. Distance restraint file "cycle6.upl" read, 3669 upper limits, 4975 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9121 upper limits, 9121 assignments. 2125 of 9459 peaks, 2479 of 14421 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2125 peaks, 2445 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2125 peaks, 1807 assignments. 7125 of 9459 peaks, 11707 of 14421 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7125 peaks, 11505 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7125 peaks, 5286 assignments. 209 of 9459 peaks, 235 of 14421 assignments selected. Peak list "aronoe-cycle7.peaks" written, 209 peaks, 221 assignments. Peak list "aronoe-cycle7-ref.peaks" written, 209 peaks, 57 assignments. 8190 upper limits added, 107/476 at lower/upper bound, average 4.20 A. 3360 duplicate distance restraints deleted. 1081 ambiguous distance restraints replaced by 1785 unambiguous ones. 1867 distance restraints deleted. Distance restraint file "cycle7.upl" written, 3667 upper limits, 3667 assignments. Distance bounds: All : 3667 100.0% Intraresidue, |i-j|=0 : 1066 29.1% Sequential, |i-j|=1 : 754 20.6% Short-range, |i-j|<=1 : 1820 49.6% Medium-range, 1<|i-j|<5: 771 21.0% Long-range, |i-j|>=5 : 1076 29.3% Limit -2.99 A : 145 4.0% Limit 3.00-3.99 A : 1114 30.4% Limit 4.00-4.99 A : 1154 31.5% Limit 5.00-5.99 A : 779 21.2% Limit 6.00- A : 470 12.8% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. Distance restraint file "cycle7.upl" read, 3667 upper limits, 3667 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 11 stereospecific assignments added. 6 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "cycle.aco" read, 2582 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 2.25069. Structure annealed in 15 s, f = 3.07374. Structure annealed in 16 s, f = 3.68464. Structure annealed in 15 s, f = 3.41334. Structure annealed in 16 s, f = 4.08662. Structure annealed in 16 s, f = 3.76056. Structure annealed in 16 s, f = 2.57117. Structure annealed in 15 s, f = 5.40794. Structure annealed in 16 s, f = 4.14933. Structure annealed in 16 s, f = 4.79944. Structure annealed in 16 s, f = 2.61979. Structure annealed in 16 s, f = 4.78320. Structure annealed in 17 s, f = 2.16287. Structure annealed in 16 s, f = 2.42522. Structure annealed in 15 s, f = 6.28648. Structure annealed in 16 s, f = 2.58005. Structure annealed in 15 s, f = 4.15429. Structure annealed in 15 s, f = 18.8644. Structure annealed in 18 s, f = 0.943569. Structure annealed in 16 s, f = 3.46985. Structure annealed in 16 s, f = 4.35992. Structure annealed in 16 s, f = 2.40546. Structure annealed in 17 s, f = 1.16687. Structure annealed in 16 s, f = 2.29535. Structure annealed in 15 s, f = 4.39233. Structure annealed in 18 s, f = 0.861281. Structure annealed in 16 s, f = 6.60597. Structure annealed in 16 s, f = 5.19388. Structure annealed in 16 s, f = 34.1803. Structure annealed in 16 s, f = 3.86514. Structure annealed in 16 s, f = 4.10940. Structure annealed in 17 s, f = 1.76093. Structure annealed in 17 s, f = 1.55791. Structure annealed in 16 s, f = 3.32527. Structure annealed in 17 s, f = 1.69994. Structure annealed in 16 s, f = 3.94109. Structure annealed in 16 s, f = 2.86320. Structure annealed in 16 s, f = 1.98496. Structure annealed in 16 s, f = 2.70923. Structure annealed in 15 s, f = 5.49121. Structure annealed in 17 s, f = 1.22253. Structure annealed in 16 s, f = 3.76082. Structure annealed in 15 s, f = 7.56606. Structure annealed in 16 s, f = 3.34148. Structure annealed in 15 s, f = 4.13614. Structure annealed in 16 s, f = 2.67107. Structure annealed in 16 s, f = 5.32441. Structure annealed in 16 s, f = 2.64186. Structure annealed in 16 s, f = 2.20213. Structure annealed in 15 s, f = 9.82275. Structure annealed in 15 s, f = 5.36537. Structure annealed in 17 s, f = 1.51866. Structure annealed in 16 s, f = 3.66995. Structure annealed in 18 s, f = 1.22656. Structure annealed in 16 s, f = 5.22875. Structure annealed in 15 s, f = 6.23640. Structure annealed in 17 s, f = 1.60032. Structure annealed in 16 s, f = 5.13744. Structure annealed in 16 s, f = 2.61055. Structure annealed in 15 s, f = 5.45476. Structure annealed in 17 s, f = 1.65178. Structure annealed in 15 s, f = 4.06887. Structure annealed in 15 s, f = 4.24052. Structure annealed in 16 s, f = 2.05631. Structure annealed in 17 s, f = 1.54462. Structure annealed in 16 s, f = 2.65521. Structure annealed in 16 s, f = 8.33322. Structure annealed in 18 s, f = 1.21766. Structure annealed in 16 s, f = 4.82246. Structure annealed in 16 s, f = 2.00672. Structure annealed in 17 s, f = 1.66031. Structure annealed in 15 s, f = 6.50738. Structure annealed in 15 s, f = 5.98942. Structure annealed in 16 s, f = 3.81145. Structure annealed in 17 s, f = 1.30006. Structure annealed in 18 s, f = 1.49560. Structure annealed in 16 s, f = 3.20159. Structure annealed in 15 s, f = 6.00146. Structure annealed in 17 s, f = 1.55114. Structure annealed in 16 s, f = 1.86099. Structure annealed in 15 s, f = 5.86893. Structure annealed in 17 s, f = 1.13401. Structure annealed in 15 s, f = 4.92929. Structure annealed in 15 s, f = 4.95072. Structure annealed in 16 s, f = 3.59029. Structure annealed in 15 s, f = 5.56061. Structure annealed in 16 s, f = 6.43643. Structure annealed in 15 s, f = 31.7193. Structure annealed in 16 s, f = 5.41151. Structure annealed in 15 s, f = 5.32048. Structure annealed in 15 s, f = 4.89775. Structure annealed in 17 s, f = 1.60230. Structure annealed in 17 s, f = 1.53237. Structure annealed in 16 s, f = 2.44399. Structure annealed in 16 s, f = 2.11842. Structure annealed in 15 s, f = 3.25794. Structure annealed in 15 s, f = 2.54785. Structure annealed in 15 s, f = 25.0043. Structure annealed in 16 s, f = 1.65709. Structure annealed in 17 s, f = 1.53697. 100 structures finished in 51 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 1.49 14 0.0053 0.26 0 3.6 0.13 0 0.1732 1.61 10 0.1851 1.24 2 1.50 23 0.0048 0.24 0 4.0 0.15 0 0.1865 1.61 7 0.1315 0.89 3 1.64 28 0.0063 0.29 1 4.5 0.32 0 0.1251 1.08 11 0.1893 1.14 4 1.72 28 0.0065 0.26 0 4.7 0.13 0 0.2292 2.21 13 0.1624 1.12 5 1.82 17 0.0078 0.51 1 3.0 0.22 0 0.1489 1.24 9 0.1543 1.09 6 1.85 27 0.0050 0.26 0 3.7 0.14 0 0.1730 1.59 10 0.1581 1.06 7 1.88 18 0.0056 0.28 0 4.1 0.20 0 0.1747 1.62 10 0.1415 1.21 8 1.91 25 0.0062 0.26 0 4.7 0.13 0 0.2383 2.39 12 0.1820 1.28 9 1.91 31 0.0056 0.26 0 5.5 0.15 0 0.1908 1.70 11 0.1414 1.10 10 2.18 20 0.0068 0.34 0 3.6 0.14 0 0.1981 1.83 11 0.1646 1.08 11 2.26 21 0.0049 0.26 0 5.0 0.16 0 0.2575 2.47 9 0.1452 0.99 12 2.29 24 0.0057 0.26 0 4.6 0.16 0 0.2204 1.97 11 0.1527 1.05 13 2.29 22 0.0075 0.36 3 4.1 0.43 0 0.1826 1.56 10 0.1662 1.06 14 2.35 33 0.0080 0.47 0 4.9 0.14 0 0.1937 1.72 9 0.1874 1.24 15 2.35 38 0.0065 0.26 0 5.4 0.17 0 0.2708 2.27 8 0.1358 0.74 16 2.41 29 0.0051 0.26 0 6.2 0.17 0 0.3199 2.64 11 0.1557 0.86 17 2.41 26 0.0078 0.28 2 5.1 0.31 0 0.1464 1.29 13 0.1518 0.84 18 2.43 34 0.0053 0.26 3 6.2 0.26 0 0.2141 1.91 11 0.1744 1.29 19 2.47 22 0.0056 0.26 0 4.0 0.20 0 0.1484 1.42 11 0.1345 0.88 20 2.49 43 0.0073 0.26 3 5.8 0.32 0 0.1763 1.53 9 0.1659 1.22 Ave 2.08 26 0.0062 0.29 1 4.6 0.20 0 0.1984 1.78 10 0.1590 1.07 +/- 0.33 7 0.0010 0.07 1 0.9 0.08 0 0.0462 0.42 1 0.0175 0.15 Min 1.49 14 0.0048 0.24 0 3.0 0.13 0 0.1251 1.08 7 0.1315 0.74 Max 2.49 43 0.0080 0.51 3 6.2 0.43 0 0.3199 2.64 13 0.1893 1.29 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.976 +/- 0.001 (0.974..0.978, best in conformer 20) Q = rms(Dcalc-Dobs)/rms(Dobs): 19.152 +/- 0.418 % (18.329..19.742) Q normalized by tensor : 17.364 +/- 0.434 % (16.481..18.194) Alignment tensor magnitude : 6.359 +/- 0.060 Hz (6.275..6.527, best 6.413; input 6.353) Alignment tensor rhombicity : 0.602 +/- 0.022 (0.562..0.658, best 0.602; input 0.601) Orientation 2: Correlation coefficient : 0.973 +/- 0.001 (0.970..0.975, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.840 +/- 0.553 % (20.686..22.678) Q normalized by tensor : 18.619 +/- 0.433 % (17.632..19.311) Alignment tensor magnitude : -6.691 +/- 0.066 Hz (-6.525..-6.802, best -6.669; input -6.818) Alignment tensor rhombicity : 0.282 +/- 0.023 (0.238..0.326, best 0.300; input 0.282) Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 68 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, 148 residues. Standard RDC distances defined. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 3667 upper limits, 3667 assignments. Chemical shift list "noec_sw.prot" read, 1571 chemical shifts. Peak list "nnoeabs.peaks" read, 2125 peaks, 1807 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 4 LEU HB2 HB3 2.3550 20 -------------------- as input 4 LEU QD1 QD2 11.6391 20 -------------------- as input 5 ILE HG12 HG13 0.3227 20 ******************** swapped 6 LEU HB2 HB3 0.6197 20 -------------------- as input 6 LEU QD1 QD2 14.8869 20 -------------------- as input 7 ILE HG12 HG13 0.3536 20 -------------------- as input 8 ASN HB2 HB3 0.6248 20 ******************** swapped 11 ASN HD21 HD22 2.1788 20 -------------------- as input 13 GLU HB2 HB3 0.2412 20 ******************** swapped 13 GLU HG2 HG3 0.4716 20 -------------------- as input 14 LEU HB2 HB3 0.6141 20 ******************** swapped 14 LEU QD1 QD2 24.6529 20 -------------------- as input 15 ILE HG12 HG13 0.7471 20 ******************** swapped 16 LYS HB2 HB3 0.5008 20 -------------------- as input 17 LYS HB2 HB3 1.6100 20 ******************** swapped 17 LYS HG2 HG3 2.7414 20 ******************** swapped 17 LYS HD2 HD3 0.5549 20 ******************** swapped 18 ILE HG12 HG13 0.7933 20 ******************** swapped 19 LYS HB2 HB3 0.2412 20 ******************** swapped 20 LYS HB2 HB3 0.9858 20 -------------------- as input 20 LYS HG2 HG3 0.4681 20 -------------------- as input 21 GLU HG2 HG3 0.6218 20 -------------------- as input 22 VAL QG1 QG2 6.2625 20 -------------------- as input 25 GLN HB2 HB3 0.4234 20 -------------------- as input 25 GLN HE21 HE22 2.0447 20 -------------------- as input 29 VAL QG1 QG2 4.0820 20 -------------------- as input 32 VAL QG1 QG2 18.2628 20 -------------------- as input 37 GLU HB2 HB3 1.1512 20 ******************** swapped 38 LEU HB2 HB3 0.5303 20 ******************** swapped 38 LEU QD1 QD2 17.3230 20 -------------------- as input 39 LYS HB2 HB3 2.3337 20 ******************** swapped 40 LYS HB2 HB3 1.7239 20 -------------------- as input 43 LYS HB2 HB3 3.7956 20 -------------------- as input 44 LYS HB2 HB3 1.6890 20 -------------------- as input 45 LEU HB2 HB3 2.3767 20 -------------------- as input 45 LEU QD1 QD2 4.7744 20 -------------------- as input 47 GLU HB2 HB3 0.4007 20 -------------------- as input 47 GLU HG2 HG3 1.1167 20 -------------------- as input 55 LEU HB2 HB3 0.8044 20 ******************** swapped 55 LEU QD1 QD2 10.0070 20 -------------------- as input 56 ILE HG12 HG13 1.0573 20 -------------------- as input 57 ILE HG12 HG13 1.5008 20 ******************** swapped 58 SER HB2 HB3 1.6096 20 ******************** swapped 62 GLN HB2 HB3 0.9125 20 -------------------- as input 63 LEU HB2 HB3 1.1702 20 -------------------- as input 63 LEU QD1 QD2 18.8951 20 -------------------- as input 64 LEU HB2 HB3 1.3770 20 -------------------- as input 64 LEU QD1 QD2 26.6608 20 -------------------- as input 65 LYS HB2 HB3 1.8831 20 -------------------- as input 65 LYS HG2 HG3 0.6084 20 ******************** swapped 65 LYS HD2 HD3 2.2727 20 -------------------- as input 66 GLU HB2 HB3 0.7574 20 ******************** swapped 66 GLU HG2 HG3 1.2699 20 -------------------- as input 67 MET HB2 HB3 1.4420 20 -------------------- as input 68 LEU HB2 HB3 0.7989 20 -------------------- as input 68 LEU QD1 QD2 11.2117 20 -------------------- as input 69 GLU HB2 HB3 1.8000 20 -------------------- as input 69 GLU HG2 HG3 0.8515 20 ******************** swapped 70 LEU HB2 HB3 0.9425 20 -------------------- as input 70 LEU QD1 QD2 7.1993 20 -------------------- as input 71 ILE HG12 HG13 1.6190 20 ******************** swapped 74 LEU QD1 QD2 5.0377 20 -------------------- as input 78 VAL QG1 QG2 15.9621 20 -------------------- as input 80 LEU HB2 HB3 1.9517 20 -------------------- as input 80 LEU QD1 QD2 16.3316 20 -------------------- as input 81 LEU HB2 HB3 0.7168 20 ******************** swapped 81 LEU QD1 QD2 22.1612 20 -------------------- as input 82 LEU HB2 HB3 0.9810 20 -------------------- as input 82 LEU QD1 QD2 27.1786 20 -------------------- as input 83 GLN HB2 HB3 2.7132 20 ******************** swapped 83 GLN HE21 HE22 6.6253 20 -------------------- as input 86 ASP HB2 HB3 0.2049 20 ******************** swapped 87 GLU HB2 HB3 1.2878 20 -------------------- as input 88 ASN HB2 HB3 1.6854 20 -------------------- as input 90 LEU QD1 QD2 36.5034 20 -------------------- as input 91 GLU HB2 HB3 0.2652 20 ******************** swapped 92 GLU HB2 HB3 1.0924 20 -------------------- as input 93 PHE HB2 HB3 0.6489 20 -------------------- as input 94 LYS HB2 HB3 0.2380 20 ******************** swapped 98 GLU HB2 HB3 0.6074 20 -------------------- as input 104 VAL QG1 QG2 11.1998 20 -------------------- as input 106 LYS HB2 HB3 0.3661 20 -------------------- as input 107 VAL QG1 QG2 27.0434 20 -------------------- as input 109 ASP HB2 HB3 0.6855 20 -------------------- as input 112 GLU HB2 HB3 1.8170 20 -------------------- as input 114 LEU HB2 HB3 3.8218 20 -------------------- as input 114 LEU QD1 QD2 5.3621 20 -------------------- as input 117 VAL QG1 QG2 26.4721 20 -------------------- as input 119 GLU HB2 HB3 1.4422 20 -------------------- as input 120 PHE HB2 HB3 2.2554 20 -------------------- as input 122 GLN HB2 HB3 0.4366 20 ******************** swapped 123 LYS HB2 HB3 4.1129 20 ******************** swapped 123 LYS HG2 HG3 0.2742 20 ******************** swapped 123 LYS HD2 HD3 0.3504 20 -------------------- as input 125 GLY HA2 HA3 0.4475 20 -------------------- as input 127 LEU HB2 HB3 0.5177 20 -------------------- as input 127 LEU QD1 QD2 2.2902 20 -------------------- as input 97 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1571 chemical shifts. Macro file "finalstereo.cya" written, 97 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 79 - HZ PHE 79 3.80 4.26 4.26 Upper QD PHE 120 - HZ PHE 120 4.23 4.26 4.26 Number of modified restraints: 3709 Distance restraint file "final.upl" written, 3709 upper limits, 3709 assignments. Distance bounds: All : 3709 100.0% Intraresidue, |i-j|=0 : 1094 29.5% Sequential, |i-j|=1 : 750 20.2% Short-range, |i-j|<=1 : 1844 49.7% Medium-range, 1<|i-j|<5: 779 21.0% Long-range, |i-j|>=5 : 1086 29.3% Limit -2.99 A : 147 4.0% Limit 3.00-3.99 A : 1183 31.9% Limit 4.00-4.99 A : 1227 33.1% Limit 5.00-5.99 A : 808 21.8% Limit 6.00- A : 344 9.3% Library file "/net/n00/opt/cyana-3.0-mpi/cyana-3.0/lib/cyana.lib" read, 38 residue types. Sequence file "../rdc.seq" read, 148 residues. Standard RDC distances defined. 97 stereospecific assignments defined. Distance restraint file "final.upl" read, 3709 upper limits, 3709 assignments. Angle restraint file "talos.aco" read, 196 restraints for 196 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. RDC restraint file "peg_pha.rdc" read, 165 restraints. Angle restraint file "final.aco" read, 1542 restraints for 514 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 3.67982. Structure annealed in 18 s, f = 1.44321. Structure annealed in 16 s, f = 2.52022. Structure annealed in 18 s, f = 0.741139. Structure annealed in 18 s, f = 0.682086. Structure annealed in 16 s, f = 8.65227. Structure annealed in 18 s, f = 1.16155. Structure annealed in 17 s, f = 1.32718. Structure annealed in 16 s, f = 27.9197. Structure annealed in 18 s, f = 1.14585. Structure annealed in 18 s, f = 0.742152. Structure annealed in 18 s, f = 1.33380. Structure annealed in 15 s, f = 6.36298. Structure annealed in 18 s, f = 1.13394. Structure annealed in 18 s, f = 0.647143. Structure annealed in 18 s, f = 1.00851. Structure annealed in 16 s, f = 73.6062. Structure annealed in 17 s, f = 1.95051. Structure annealed in 18 s, f = 1.06739. Structure annealed in 18 s, f = 1.12848. Structure annealed in 18 s, f = 0.961500. Structure annealed in 18 s, f = 1.06317. Structure annealed in 18 s, f = 1.34264. Structure annealed in 18 s, f = 0.945882. Structure annealed in 15 s, f = 5.61939. Structure annealed in 15 s, f = 5.70537. Structure annealed in 15 s, f = 26.9599. Structure annealed in 15 s, f = 10.5018. Structure annealed in 16 s, f = 2.84448. Structure annealed in 18 s, f = 0.947675. Structure annealed in 18 s, f = 0.911804. Structure annealed in 18 s, f = 1.05885. Structure annealed in 18 s, f = 0.549236. Structure annealed in 18 s, f = 0.793307. Structure annealed in 18 s, f = 0.901488. Structure annealed in 15 s, f = 6.36927. Structure annealed in 18 s, f = 1.20166. Structure annealed in 16 s, f = 2.99972. Structure annealed in 18 s, f = 0.934325. Structure annealed in 18 s, f = 1.09674. Structure annealed in 16 s, f = 2.78073. Structure annealed in 18 s, f = 0.716379. Structure annealed in 18 s, f = 1.02898. Structure annealed in 15 s, f = 26.6715. Structure annealed in 18 s, f = 0.502265. Structure annealed in 16 s, f = 2.19625. Structure annealed in 16 s, f = 2.49083. Structure annealed in 16 s, f = 2.36775. Structure annealed in 16 s, f = 2.51490. Structure annealed in 16 s, f = 3.77232. Structure annealed in 18 s, f = 1.14489. Structure annealed in 16 s, f = 2.56608. Structure annealed in 17 s, f = 2.60322. Structure annealed in 16 s, f = 5.03144. Structure annealed in 18 s, f = 0.736435. Structure annealed in 15 s, f = 24.4805. Structure annealed in 16 s, f = 3.99635. Structure annealed in 18 s, f = 1.04187. Structure annealed in 18 s, f = 0.865157. Structure annealed in 15 s, f = 3.98631. Structure annealed in 18 s, f = 0.987517. Structure annealed in 18 s, f = 0.946719. Structure annealed in 18 s, f = 1.19737. Structure annealed in 16 s, f = 74.0967. Structure annealed in 15 s, f = 12.4004. Structure annealed in 18 s, f = 1.21604. Structure annealed in 15 s, f = 13.6874. Structure annealed in 18 s, f = 1.26954. Structure annealed in 18 s, f = 1.05508. Structure annealed in 17 s, f = 1.76010. Structure annealed in 18 s, f = 0.845696. Structure annealed in 18 s, f = 1.08248. Structure annealed in 18 s, f = 0.721290. Structure annealed in 18 s, f = 1.40549. Structure annealed in 15 s, f = 10.3544. Structure annealed in 18 s, f = 1.03793. Structure annealed in 15 s, f = 6.24819. Structure annealed in 18 s, f = 0.809085. Structure annealed in 18 s, f = 0.952754. Structure annealed in 18 s, f = 0.734631. Structure annealed in 17 s, f = 1.51681. Structure annealed in 15 s, f = 12.5228. Structure annealed in 17 s, f = 0.843523. Structure annealed in 15 s, f = 1.23576. Structure annealed in 18 s, f = 1.23880. Structure annealed in 17 s, f = 1.26135. Structure annealed in 17 s, f = 1.33034. Structure annealed in 17 s, f = 0.863848. Structure annealed in 17 s, f = 1.85996. Structure annealed in 17 s, f = 1.15894. Structure annealed in 17 s, f = 0.634679. Structure annealed in 17 s, f = 1.20889. Structure annealed in 18 s, f = 1.07717. Structure annealed in 15 s, f = 2.92338. Structure annealed in 18 s, f = 1.20527. Structure annealed in 18 s, f = 0.941926. Structure annealed in 18 s, f = 1.05062. Structure annealed in 17 s, f = 1.08305. Structure annealed in 18 s, f = 0.893580. Structure annealed in 16 s, f = 2.01689. 100 structures finished in 54 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 0.93 7 0.0036 0.25 0 2.2 0.10 0 0.1016 0.92 7 0.1550 1.45 2 1.17 10 0.0040 0.26 0 3.0 0.13 0 0.1734 1.64 12 0.1865 1.16 3 1.21 8 0.0040 0.25 0 2.2 0.08 0 0.1136 1.09 9 0.1750 1.30 4 1.31 8 0.0037 0.26 1 3.4 0.21 0 0.1301 1.21 8 0.1402 1.11 5 1.33 12 0.0048 0.32 0 4.0 0.15 0 0.1771 1.77 10 0.1701 1.50 6 1.35 10 0.0045 0.25 0 2.7 0.13 0 0.1067 1.01 8 0.1619 1.15 7 1.36 9 0.0039 0.26 0 2.8 0.13 0 0.1239 1.16 9 0.1825 1.22 8 1.37 7 0.0042 0.25 1 2.7 0.22 0 0.1278 1.17 9 0.1716 1.40 9 1.37 10 0.0045 0.26 0 3.0 0.15 0 0.1050 0.87 11 0.1776 1.20 10 1.38 8 0.0045 0.26 0 2.5 0.09 0 0.1019 0.95 14 0.1627 1.03 11 1.42 9 0.0041 0.25 1 3.4 0.27 0 0.1132 1.06 10 0.1711 1.03 12 1.43 7 0.0041 0.25 0 2.8 0.15 0 0.1513 1.41 12 0.1786 1.22 13 1.47 14 0.0043 0.26 0 3.0 0.16 0 0.1275 1.19 11 0.1823 1.18 14 1.50 8 0.0045 0.25 0 2.3 0.10 0 0.1335 1.22 11 0.1454 0.98 15 1.51 10 0.0039 0.26 1 3.1 0.23 0 0.1156 1.11 10 0.1751 1.15 16 1.53 16 0.0050 0.26 0 3.4 0.13 0 0.1631 1.63 10 0.1506 1.26 17 1.57 7 0.0036 0.26 0 3.5 0.15 0 0.1066 1.01 8 0.1650 1.30 18 1.58 12 0.0041 0.26 0 4.0 0.14 0 0.1583 1.52 11 0.1676 1.22 19 1.59 21 0.0047 0.26 0 4.7 0.20 0 0.1588 1.44 9 0.1433 1.07 20 1.60 20 0.0042 0.25 0 4.1 0.14 0 0.1906 1.78 8 0.1609 1.01 Ave 1.40 11 0.0042 0.26 0 3.2 0.15 0 0.1340 1.26 10 0.1661 1.20 +/- 0.16 4 0.0004 0.01 0 0.7 0.05 0 0.0272 0.28 2 0.0132 0.14 Min 0.93 7 0.0036 0.25 0 2.2 0.08 0 0.1016 0.87 7 0.1402 0.98 Max 1.60 21 0.0050 0.32 1 4.7 0.27 0 0.1906 1.78 14 0.1865 1.50 Cut 0.02 0.20 5.00 0.20 RDC statistics: Orientation 1: Correlation coefficient : 0.976 +/- 0.001 (0.974..0.979, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 18.973 +/- 0.496 % (18.031..19.799) Q normalized by tensor : 17.280 +/- 0.500 % (16.174..18.088) Alignment tensor magnitude : 6.352 +/- 0.042 Hz (6.279..6.425, best 6.367; input 6.353) Alignment tensor rhombicity : 0.593 +/- 0.017 (0.564..0.633, best 0.572; input 0.601) Orientation 2: Correlation coefficient : 0.973 +/- 0.001 (0.970..0.976, best in conformer 8) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.722 +/- 0.586 % (20.501..22.882) Q normalized by tensor : 18.523 +/- 0.573 % (17.217..19.668) Alignment tensor magnitude : -6.691 +/- 0.090 Hz (-6.488..-6.845, best -6.789; input -6.818) Alignment tensor rhombicity : 0.282 +/- 0.026 (0.232..0.326, best 0.285; input 0.282) Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 116 12 0 0 2 116 12 0 0 3 114 14 0 0 4 118 10 0 0 5 118 10 0 0 6 115 13 0 0 7 116 12 0 0 8 117 11 0 0 9 118 10 0 0 10 118 10 0 0 11 119 9 0 0 12 119 9 0 0 13 118 10 0 0 14 120 8 0 0 15 119 9 0 0 16 113 15 0 0 17 117 11 0 0 18 116 12 0 0 19 116 12 0 0 20 119 9 0 0 all 91.5% 8.5% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 61 s Total computation time: 886 s *** ERROR: Illegal command "~".