======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 MET 11 QE SER 35 H CYS 76 HG PHE 83 QE HZ 45 missing chemical shifts, completeness 93.6%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. Atom Shift Dev Mean +/- Minimum Maximum HG3 GLU 75 0.703 7.94 2.29 0.20 1.48 2.79 HB2 ASN 118 0.822 4.34 2.73 0.44 0.10 3.67 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1611 0.000 0.000 0.006 0.000 0 0.030 2 2000 0.000 0.000 0.001 0.000 0 0.030 3 2000 0.000 0.000 0.000 0.000 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4084 0.000 0.000 0.015 0.000 0 0.030 2 5983 0.000 0.000 0.006 0.000 0 0.030 3 5983 0.000 0.002 0.230 0.017 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aronoe.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 71 0.000 -0.001 0.010 0.003 0 0.030 2 272 0.000 -0.001 0.005 0.002 0 0.030 3 272 0.000 -0.003 0.060 0.018 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 30: 31.87 26.76 5.11 0.998 0.002 trans PRO 37: 31.19 27.36 3.84 1.000 0.000 trans PRO 60: 31.50 27.13 4.37 1.000 0.000 trans PRO 68: 32.13 27.06 5.07 0.998 0.002 trans PRO 70: 33.65 28.63 5.02 0.999 0.001 trans Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 1 s, f = 3.43951. Structure minimized in 1 s, f = 4.07043. Structure minimized in 1 s, f = 2.85115. Structure minimized in 1 s, f = 2.16867. Structure minimized in 1 s, f = 2.41788. Structure minimized in 1 s, f = 1.42415. Structure minimized in 1 s, f = 1.55749. Structure minimized in 2 s, f = 2.50769. Structure minimized in 2 s, f = 5.54526. Structure minimized in 1 s, f = 2.97749. Structure minimized in 2 s, f = 3.39949. Structure minimized in 1 s, f = 2.51130. Structure minimized in 1 s, f = 3.53059. Structure minimized in 2 s, f = 3.72415. Structure minimized in 2 s, f = 2.80697. Structure minimized in 1 s, f = 2.61789. Structure minimized in 1 s, f = 2.92441. Structure minimized in 1 s, f = 4.74183. Structure minimized in 1 s, f = 3.74207. Structure minimized in 1 s, f = 2.31496. Structure minimized in 2 s, f = 7.23976. Structure minimized in 1 s, f = 4.06045. Structure minimized in 1 s, f = 2.54712. Structure minimized in 1 s, f = 1.40402. Structure minimized in 2 s, f = 1.91271. Structure minimized in 2 s, f = 2.59319. Structure minimized in 1 s, f = 2.08592. Structure minimized in 2 s, f = 3.89827. Structure minimized in 2 s, f = 3.56599. Structure minimized in 1 s, f = 2.79859. Structure minimized in 1 s, f = 3.56423. Structure minimized in 1 s, f = 3.40689. Structure minimized in 1 s, f = 2.73489. Structure minimized in 2 s, f = 2.49016. Structure minimized in 2 s, f = 1.99844. Structure minimized in 1 s, f = 2.04153. Structure minimized in 1 s, f = 1.97718. Structure minimized in 1 s, f = 2.58702. Structure minimized in 2 s, f = 1.47180. Structure minimized in 1 s, f = 3.06688. Structure minimized in 2 s, f = 2.39629. Structure minimized in 1 s, f = 2.38789. Structure minimized in 1 s, f = 3.26309. Structure minimized in 1 s, f = 7.42531. Structure minimized in 2 s, f = 2.12677. Structure minimized in 1 s, f = 2.95518. Structure minimized in 1 s, f = 2.25876. Structure minimized in 2 s, f = 2.37869. Structure minimized in 1 s, f = 2.94911. Structure minimized in 1 s, f = 1.28394. Structure minimized in 2 s, f = 2.54425. Structure minimized in 1 s, f = 1.97717. Structure minimized in 2 s, f = 2.90126. Structure minimized in 1 s, f = 3.41759. Structure minimized in 1 s, f = 2.70179. Structure minimized in 2 s, f = 2.12400. Structure minimized in 2 s, f = 3.75969. Structure minimized in 1 s, f = 2.56604. Structure minimized in 1 s, f = 2.18163. Structure minimized in 1 s, f = 2.50372. Structure minimized in 1 s, f = 2.20094. Structure minimized in 2 s, f = 5.58025. Structure minimized in 1 s, f = 2.24326. Structure minimized in 2 s, f = 1.77321. Structure minimized in 1 s, f = 3.02547. Structure minimized in 1 s, f = 3.33426. Structure minimized in 1 s, f = 4.04180. Structure minimized in 1 s, f = 2.01629. Structure minimized in 1 s, f = 2.44354. Structure minimized in 1 s, f = 1.63722. Structure minimized in 1 s, f = 3.60612. Structure minimized in 1 s, f = 2.83524. Structure minimized in 2 s, f = 2.80060. Structure minimized in 2 s, f = 2.53415. Structure minimized in 1 s, f = 1.12556. Structure minimized in 1 s, f = 3.52173. Structure minimized in 1 s, f = 2.41352. Structure minimized in 2 s, f = 3.01043. Structure minimized in 1 s, f = 3.17528. Structure minimized in 1 s, f = 3.01434. Structure minimized in 1 s, f = 1.79971. Structure minimized in 1 s, f = 2.62885. Structure minimized in 1 s, f = 2.41990. Structure minimized in 1 s, f = 2.10489. Structure minimized in 2 s, f = 3.05524. Structure minimized in 1 s, f = 4.01433. Structure minimized in 1 s, f = 3.13612. Structure minimized in 2 s, f = 2.22492. Structure minimized in 1 s, f = 2.31225. Structure minimized in 1 s, f = 0.757596. Structure minimized in 1 s, f = 3.26773. Structure minimized in 1 s, f = 2.25358. Structure minimized in 1 s, f = 2.17054. Structure minimized in 2 s, f = 4.84632. Structure minimized in 1 s, f = 2.47058. Structure minimized in 1 s, f = 3.45955. Structure minimized in 2 s, f = 3.61395. Structure minimized in 2 s, f = 2.78053. Structure minimized in 1 s, f = 3.59734. 100 structures finished in 7 s (0 s/structure). 20 structures selected. 19901 distance restraints added. 6099 of 19901 distance restraints, 6099 of 19901 assignments selected. 7011 of 19901 distance restraints, 7011 of 19901 assignments selected. Distance restraint file "cycle0.upl" written, 7011 upper limits, 7011 assignments. =================== NOE assignment cycle 1 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. 2000 of 2000 peaks, 2000 of 2000 assignments selected. Volume of 2000 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 2000 peaks. Distance bounds: All : 2000 100.0% Intraresidue, |i-j|=0 : 716 35.8% Sequential, |i-j|=1 : 660 33.0% Short-range, |i-j|<=1 : 1376 68.8% Medium-range, 1<|i-j|<5: 235 11.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 185 9.3% Limit 3.00-3.99 A : 883 44.1% Limit 4.00-4.99 A : 796 39.8% Limit 5.00-5.99 A : 131 6.5% Limit 6.00- A : 3 0.1% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. 5983 of 7983 peaks, 5983 of 7983 assignments selected. Volume of 5983 peaks set. Calibration constant for peak list 2: 1.33E+07 Upper limit set for 5983 peaks. Distance bounds: All : 5983 100.0% Intraresidue, |i-j|=0 : 3391 56.7% Sequential, |i-j|=1 : 409 6.8% Short-range, |i-j|<=1 : 3800 63.5% Medium-range, 1<|i-j|<5: 284 4.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 946 15.8% Limit 3.00-3.99 A : 2361 39.5% Limit 4.00-4.99 A : 2209 36.9% Limit 5.00-5.99 A : 455 7.6% Limit 6.00- A : 9 0.2% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. 272 of 8255 peaks, 272 of 8255 assignments selected. Volume of 272 peaks set. Calibration constant for peak list 3: 4.89E+06 Upper limit set for 272 peaks. Distance bounds: All : 272 100.0% Intraresidue, |i-j|=0 : 71 26.1% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 71 26.1% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 34 12.5% Limit 3.00-3.99 A : 111 40.8% Limit 4.00-4.99 A : 123 45.2% Limit 5.00-5.99 A : 3 1.1% Limit 6.00- A : 0 0.0% 8255 of 8255 peaks, 8255 of 8255 assignments selected. 0 of 8255 peaks, 0 of 8255 assignments selected. Assignment of 8255 peaks deleted. 8255 of 8255 peaks, 8255 of 8255 assignments selected. Distance restraint file "cycle0.upl" read, 7011 upper limits, 7011 assignments. 7381 upper limits added, 48/7 at lower/upper bound, average 4.02 A. 1285 duplicate distance restraints deleted. 2099 of 6096 distance restraints, 8040 of 18559 assignments selected. 2099 restraints: 3 unchanged, 2096 combined, 0 deleted. 6096 of 6096 distance restraints, 26578 of 26578 assignments selected. 1375 distance restraints deleted. Distance restraint file "cycle1.upl" written, 4721 upper limits, 24117 assignments. Distance bounds: All : 4721 100.0% Intraresidue, |i-j|=0 : 735 15.6% Sequential, |i-j|=1 : 649 13.7% Short-range, |i-j|<=1 : 1384 29.3% Medium-range, 1<|i-j|<5: 630 13.3% Long-range, |i-j|>=5 : 2707 57.3% Limit -2.99 A : 151 3.2% Limit 3.00-3.99 A : 2605 55.2% Limit 4.00-4.99 A : 1799 38.1% Limit 5.00-5.99 A : 163 3.5% Limit 6.00- A : 1 0.0% Ramachandran angle restraints for 107 residues added. Rotamer angle restraints for 177 residues added. Angle restraint file "cycle.aco" written, 2029 restraints for 391 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Distance restraint file "cycle1.upl" read, 4721 upper limits, 24117 assignments. Angle restraint file "cycle.aco" read, 2029 restraints for 391 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 86 s, f = 18.3216. Structure annealed in 78 s, f = 20.4115. Structure annealed in 78 s, f = 21.7020. Structure annealed in 80 s, f = 19.9733. Structure annealed in 80 s, f = 22.2393. Structure annealed in 77 s, f = 19.1861. Structure annealed in 68 s, f = 17.8545. Structure annealed in 82 s, f = 19.2739. Structure annealed in 83 s, f = 21.0788. Structure annealed in 81 s, f = 33.4848. Structure annealed in 82 s, f = 21.9556. Structure annealed in 82 s, f = 20.8069. Structure annealed in 83 s, f = 49.5725. Structure annealed in 82 s, f = 17.7336. Structure annealed in 80 s, f = 17.4323. Structure annealed in 82 s, f = 37.4407. Structure annealed in 82 s, f = 17.4125. Structure annealed in 82 s, f = 22.4649. Structure annealed in 81 s, f = 19.3362. Structure annealed in 82 s, f = 16.8774. Structure annealed in 83 s, f = 24.7622. Structure annealed in 82 s, f = 22.5686. Structure annealed in 83 s, f = 20.0313. Structure annealed in 83 s, f = 37.0444. Structure annealed in 82 s, f = 19.5944. Structure annealed in 83 s, f = 26.2068. Structure annealed in 82 s, f = 17.9594. Structure annealed in 83 s, f = 18.3020. Structure annealed in 82 s, f = 20.6289. Structure annealed in 82 s, f = 18.6072. Structure annealed in 82 s, f = 22.1559. Structure annealed in 83 s, f = 19.2542. Structure annealed in 83 s, f = 26.8529. Structure annealed in 81 s, f = 24.3532. Structure annealed in 82 s, f = 21.2975. Structure annealed in 82 s, f = 17.9024. Structure annealed in 82 s, f = 17.4779. Structure annealed in 83 s, f = 18.4407. Structure annealed in 81 s, f = 21.6692. Structure annealed in 82 s, f = 20.1148. Structure annealed in 83 s, f = 18.1491. Structure annealed in 82 s, f = 18.7212. Structure annealed in 82 s, f = 18.7157. Structure annealed in 82 s, f = 20.4839. Structure annealed in 83 s, f = 29.0877. Structure annealed in 82 s, f = 23.8137. Structure annealed in 82 s, f = 18.0080. Structure annealed in 84 s, f = 18.2878. Structure annealed in 85 s, f = 37.0975. Structure annealed in 83 s, f = 19.3164. Structure annealed in 84 s, f = 17.7444. Structure annealed in 82 s, f = 24.2076. Structure annealed in 83 s, f = 17.1951. Structure annealed in 82 s, f = 18.4223. Structure annealed in 75 s, f = 22.7024. Structure annealed in 68 s, f = 17.6447. Structure annealed in 69 s, f = 19.0917. Structure annealed in 74 s, f = 22.4127. Structure annealed in 75 s, f = 18.7815. Structure annealed in 73 s, f = 19.9320. Structure annealed in 80 s, f = 18.9794. Structure annealed in 82 s, f = 17.1537. Structure annealed in 79 s, f = 20.6358. Structure annealed in 78 s, f = 18.2487. Structure annealed in 82 s, f = 19.0548. Structure annealed in 79 s, f = 20.8510. Structure annealed in 78 s, f = 18.7255. Structure annealed in 78 s, f = 19.9222. Structure annealed in 77 s, f = 18.4620. Structure annealed in 83 s, f = 18.9669. Structure annealed in 78 s, f = 24.7246. Structure annealed in 85 s, f = 17.6440. Structure annealed in 66 s, f = 23.6001. Structure annealed in 81 s, f = 19.2059. Structure annealed in 83 s, f = 19.3074. Structure annealed in 80 s, f = 19.0830. Structure annealed in 86 s, f = 82.4439. Structure annealed in 83 s, f = 21.2069. Structure annealed in 82 s, f = 18.5561. Structure annealed in 82 s, f = 17.4427. Structure annealed in 84 s, f = 21.5487. Structure annealed in 82 s, f = 22.9686. Structure annealed in 64 s, f = 21.7581. Structure annealed in 82 s, f = 24.3218. Structure annealed in 67 s, f = 19.0632. Structure annealed in 78 s, f = 16.2523. Structure annealed in 74 s, f = 20.0033. Structure annealed in 75 s, f = 19.5362. Structure annealed in 77 s, f = 26.1950. Structure annealed in 68 s, f = 19.2021. Structure annealed in 77 s, f = 71.0206. Structure annealed in 77 s, f = 16.8837. Structure annealed in 82 s, f = 17.2577. Structure annealed in 77 s, f = 17.4858. Structure annealed in 77 s, f = 24.6257. Structure annealed in 81 s, f = 17.4726. Structure annealed in 77 s, f = 21.9009. Structure annealed in 79 s, f = 23.4210. Structure annealed in 66 s, f = 22.9554. 100 structures finished in 172 s (1 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 16.25 389 0.0154 0.61 9 16.2 0.37 1 0.7666 5.42 2 16.88 419 0.0161 0.70 4 15.8 0.33 0 0.5209 3.45 3 16.88 395 0.0157 0.82 11 17.7 0.31 0 0.7992 4.87 4 17.15 416 0.0161 0.65 7 17.2 0.31 1 0.9709 7.17 5 17.20 387 0.0160 0.85 9 15.6 0.33 1 0.7974 5.74 6 17.26 391 0.0162 0.73 7 17.2 0.32 1 0.5904 5.18 7 17.41 409 0.0159 0.83 9 18.7 0.37 0 0.5992 3.27 8 17.43 403 0.0160 0.71 11 16.9 0.41 1 0.8391 5.01 9 17.44 391 0.0163 0.70 6 16.4 0.38 0 0.7675 4.68 10 17.47 385 0.0161 0.82 8 18.3 0.32 0 0.6644 4.88 11 17.48 381 0.0159 0.85 9 18.5 0.37 0 0.5436 4.88 12 17.49 392 0.0161 0.95 11 16.8 0.35 0 0.7516 4.87 13 17.64 404 0.0160 0.78 7 17.5 0.39 1 0.7794 5.87 14 17.64 420 0.0159 0.72 10 18.2 0.37 0 0.7195 4.37 15 17.73 377 0.0161 0.84 9 17.7 0.36 0 0.6910 4.47 16 17.74 381 0.0163 1.01 8 17.1 0.32 0 0.7041 4.11 17 17.85 395 0.0164 0.79 7 16.2 0.33 0 0.6289 3.34 18 17.90 412 0.0164 0.78 7 16.9 0.38 0 0.7908 4.97 19 17.96 403 0.0164 0.75 8 16.9 0.35 0 0.7056 4.68 20 18.01 397 0.0163 0.75 8 17.4 0.40 2 0.7783 6.03 Ave 17.44 397 0.0161 0.78 8 17.2 0.35 0 0.7204 4.86 +/- 0.42 13 0.0002 0.09 2 0.8 0.03 1 0.1053 0.92 Min 16.25 377 0.0154 0.61 4 15.6 0.31 0 0.5209 3.27 Max 18.01 420 0.0164 1.01 11 18.7 0.41 2 0.9709 7.17 Cut 0.02 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 266 s =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. 2000 of 2000 peaks, 2000 of 2000 assignments selected. Volume of 2000 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 2000 peaks. Distance bounds: All : 2000 100.0% Intraresidue, |i-j|=0 : 716 35.8% Sequential, |i-j|=1 : 660 33.0% Short-range, |i-j|<=1 : 1376 68.8% Medium-range, 1<|i-j|<5: 235 11.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 185 9.3% Limit 3.00-3.99 A : 883 44.1% Limit 4.00-4.99 A : 796 39.8% Limit 5.00-5.99 A : 131 6.5% Limit 6.00- A : 3 0.1% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. 5983 of 7983 peaks, 5983 of 7983 assignments selected. Volume of 5983 peaks set. Calibration constant for peak list 2: 1.33E+07 Upper limit set for 5983 peaks. Distance bounds: All : 5983 100.0% Intraresidue, |i-j|=0 : 3391 56.7% Sequential, |i-j|=1 : 409 6.8% Short-range, |i-j|<=1 : 3800 63.5% Medium-range, 1<|i-j|<5: 284 4.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 946 15.8% Limit 3.00-3.99 A : 2361 39.5% Limit 4.00-4.99 A : 2209 36.9% Limit 5.00-5.99 A : 455 7.6% Limit 6.00- A : 9 0.2% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. 272 of 8255 peaks, 272 of 8255 assignments selected. Volume of 272 peaks set. Calibration constant for peak list 3: 4.89E+06 Upper limit set for 272 peaks. Distance bounds: All : 272 100.0% Intraresidue, |i-j|=0 : 71 26.1% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 71 26.1% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 34 12.5% Limit 3.00-3.99 A : 111 40.8% Limit 4.00-4.99 A : 123 45.2% Limit 5.00-5.99 A : 3 1.1% Limit 6.00- A : 0 0.0% 8255 of 8255 peaks, 8255 of 8255 assignments selected. 0 of 8255 peaks, 0 of 8255 assignments selected. Assignment of 8255 peaks deleted. 8255 of 8255 peaks, 8255 of 8255 assignments selected. Distance restraint file "cycle1.upl" read, 4721 upper limits, 24117 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7011 upper limits, 7011 assignments. 7396 upper limits added, 48/7 at lower/upper bound, average 4.02 A. 2161 duplicate distance restraints deleted. 1823 of 5235 distance restraints, 2809 of 8444 assignments selected. 1819 restraints: 3 unchanged, 1816 combined, 0 deleted. 5231 of 5231 distance restraints, 11230 of 11230 assignments selected. 1282 distance restraints deleted. Distance restraint file "cycle2.upl" written, 3949 upper limits, 9286 assignments. Distance bounds: All : 3949 100.0% Intraresidue, |i-j|=0 : 829 21.0% Sequential, |i-j|=1 : 865 21.9% Short-range, |i-j|<=1 : 1694 42.9% Medium-range, 1<|i-j|<5: 1079 27.3% Long-range, |i-j|>=5 : 1176 29.8% Limit -2.99 A : 149 3.8% Limit 3.00-3.99 A : 2211 56.0% Limit 4.00-4.99 A : 1463 37.0% Limit 5.00-5.99 A : 124 3.1% Limit 6.00- A : 1 0.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Distance restraint file "cycle2.upl" read, 3949 upper limits, 9286 assignments. Angle restraint file "talos.aco" read, 150 restraints for 150 angles. 2 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. 10 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2029 restraints for 391 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 42 s, f = 14.4027. Structure annealed in 42 s, f = 13.3734. Structure annealed in 42 s, f = 12.1439. Structure annealed in 42 s, f = 13.0498. Structure annealed in 43 s, f = 15.6224. Structure annealed in 43 s, f = 12.2458. Structure annealed in 42 s, f = 12.9784. Structure annealed in 42 s, f = 12.5471. Structure annealed in 42 s, f = 13.1916. Structure annealed in 42 s, f = 11.2957. Structure annealed in 43 s, f = 15.7747. Structure annealed in 42 s, f = 11.9746. Structure annealed in 43 s, f = 24.9613. Structure annealed in 42 s, f = 12.3764. Structure annealed in 42 s, f = 14.3868. Structure annealed in 42 s, f = 12.4437. Structure annealed in 42 s, f = 14.3116. Structure annealed in 42 s, f = 12.0170. Structure annealed in 42 s, f = 14.3303. Structure annealed in 43 s, f = 14.9974. Structure annealed in 42 s, f = 13.6608. Structure annealed in 42 s, f = 13.9786. Structure annealed in 42 s, f = 12.3500. Structure annealed in 42 s, f = 11.4971. Structure annealed in 42 s, f = 12.8082. Structure annealed in 43 s, f = 13.0540. Structure annealed in 42 s, f = 12.1599. Structure annealed in 42 s, f = 14.5163. Structure annealed in 42 s, f = 17.3140. Structure annealed in 42 s, f = 12.7080. Structure annealed in 42 s, f = 12.6046. Structure annealed in 42 s, f = 11.6484. Structure annealed in 42 s, f = 11.7179. Structure annealed in 43 s, f = 12.6195. Structure annealed in 42 s, f = 12.0608. Structure annealed in 42 s, f = 14.1339. Structure annealed in 42 s, f = 14.5597. Structure annealed in 43 s, f = 13.1873. Structure annealed in 42 s, f = 12.4969. Structure annealed in 42 s, f = 14.2809. Structure annealed in 43 s, f = 13.1585. Structure annealed in 42 s, f = 13.0277. Structure annealed in 42 s, f = 13.4017. Structure annealed in 42 s, f = 13.6033. Structure annealed in 43 s, f = 12.8978. Structure annealed in 42 s, f = 12.9379. Structure annealed in 43 s, f = 13.2711. Structure annealed in 43 s, f = 15.6349. Structure annealed in 42 s, f = 11.7504. Structure annealed in 42 s, f = 13.2245. Structure annealed in 42 s, f = 12.3688. Structure annealed in 43 s, f = 38.7246. Structure annealed in 41 s, f = 12.4157. Structure annealed in 42 s, f = 12.0475. Structure annealed in 42 s, f = 12.4590. Structure annealed in 41 s, f = 12.5566. Structure annealed in 42 s, f = 11.6466. Structure annealed in 42 s, f = 13.1557. Structure annealed in 42 s, f = 12.3876. Structure annealed in 42 s, f = 16.0442. Structure annealed in 42 s, f = 15.7399. Structure annealed in 43 s, f = 17.3398. Structure annealed in 42 s, f = 19.9758. Structure annealed in 42 s, f = 12.3673. Structure annealed in 42 s, f = 13.9810. Structure annealed in 42 s, f = 12.6527. Structure annealed in 42 s, f = 13.6829. Structure annealed in 42 s, f = 12.8534. Structure annealed in 43 s, f = 13.9817. Structure annealed in 42 s, f = 12.9250. Structure annealed in 42 s, f = 12.1541. Structure annealed in 42 s, f = 13.7566. Structure annealed in 41 s, f = 12.9129. Structure annealed in 43 s, f = 14.2366. Structure annealed in 41 s, f = 13.3754. Structure annealed in 42 s, f = 15.2380. Structure annealed in 43 s, f = 12.8255. Structure annealed in 42 s, f = 12.6940. Structure annealed in 43 s, f = 12.6254. Structure annealed in 42 s, f = 20.3930. Structure annealed in 42 s, f = 13.4130. Structure annealed in 42 s, f = 12.8486. Structure annealed in 42 s, f = 14.0440. Structure annealed in 42 s, f = 13.5873. Structure annealed in 41 s, f = 16.8549. Structure annealed in 42 s, f = 15.0555. Structure annealed in 41 s, f = 14.8626. Structure annealed in 42 s, f = 12.4378. Structure annealed in 42 s, f = 13.8412. Structure annealed in 42 s, f = 15.0413. Structure annealed in 42 s, f = 16.1350. Structure annealed in 41 s, f = 14.1479. Structure annealed in 42 s, f = 13.2434. Structure annealed in 41 s, f = 11.7495. Structure annealed in 43 s, f = 24.2445. Structure annealed in 42 s, f = 12.6941. Structure annealed in 41 s, f = 16.6790. 100 structures finished in 89 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.30 329 0.0202 0.82 4 11.4 0.33 0 0.7028 4.48 2 11.50 357 0.0206 0.59 4 11.3 0.30 0 0.6505 4.48 3 11.65 318 0.0207 0.79 3 11.3 0.33 0 0.3873 3.71 4 11.65 339 0.0206 0.79 4 11.1 0.33 0 0.6602 4.80 5 11.72 343 0.0210 0.79 3 10.8 0.31 0 0.5319 3.27 6 11.75 315 0.0210 0.81 3 9.9 0.33 0 0.6167 4.30 7 11.75 330 0.0209 0.80 3 10.4 0.33 0 0.5585 4.30 8 11.97 304 0.0211 0.74 3 10.8 0.32 1 0.6700 5.33 9 12.02 342 0.0211 0.75 3 11.7 0.33 0 0.5778 4.41 10 12.05 344 0.0213 0.90 2 10.7 0.29 0 0.6047 4.53 11 12.06 330 0.0206 0.72 7 12.6 0.32 0 0.6430 4.43 12 12.12 349 0.0212 0.83 4 11.2 0.33 0 0.6182 4.34 13 12.14 320 0.0212 0.82 3 11.6 0.33 0 0.4667 3.12 14 12.15 326 0.0210 0.71 5 11.6 0.33 0 0.6109 4.41 15 12.16 330 0.0209 0.76 4 12.3 0.33 0 0.4769 2.85 16 12.26 324 0.0216 0.77 3 10.2 0.32 0 0.6244 4.80 17 12.35 329 0.0216 0.82 3 10.7 0.33 0 0.6488 4.57 18 12.37 334 0.0212 0.94 4 12.1 0.31 0 0.7174 4.44 19 12.37 355 0.0211 0.82 4 12.5 0.33 0 0.5414 3.05 20 12.38 355 0.0211 0.82 4 12.2 0.33 0 0.6454 4.68 Ave 11.98 334 0.0210 0.79 4 11.3 0.32 0 0.5977 4.22 +/- 0.31 14 0.0003 0.07 1 0.8 0.01 0 0.0811 0.64 Min 11.30 304 0.0202 0.59 2 9.9 0.29 0 0.3873 2.85 Max 12.38 357 0.0216 0.94 7 12.6 0.33 1 0.7174 5.33 Cut 0.02 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 112 s =================== NOE assignment cycle 3 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. 2000 of 2000 peaks, 2000 of 2000 assignments selected. Volume of 2000 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 2000 peaks. Distance bounds: All : 2000 100.0% Intraresidue, |i-j|=0 : 716 35.8% Sequential, |i-j|=1 : 660 33.0% Short-range, |i-j|<=1 : 1376 68.8% Medium-range, 1<|i-j|<5: 235 11.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 185 9.3% Limit 3.00-3.99 A : 883 44.1% Limit 4.00-4.99 A : 796 39.8% Limit 5.00-5.99 A : 131 6.5% Limit 6.00- A : 3 0.1% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. 5983 of 7983 peaks, 5983 of 7983 assignments selected. Volume of 5983 peaks set. Calibration constant for peak list 2: 1.33E+07 Upper limit set for 5983 peaks. Distance bounds: All : 5983 100.0% Intraresidue, |i-j|=0 : 3391 56.7% Sequential, |i-j|=1 : 409 6.8% Short-range, |i-j|<=1 : 3800 63.5% Medium-range, 1<|i-j|<5: 284 4.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 946 15.8% Limit 3.00-3.99 A : 2361 39.5% Limit 4.00-4.99 A : 2209 36.9% Limit 5.00-5.99 A : 455 7.6% Limit 6.00- A : 9 0.2% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. 272 of 8255 peaks, 272 of 8255 assignments selected. Volume of 272 peaks set. Calibration constant for peak list 3: 4.89E+06 Upper limit set for 272 peaks. Distance bounds: All : 272 100.0% Intraresidue, |i-j|=0 : 71 26.1% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 71 26.1% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 34 12.5% Limit 3.00-3.99 A : 111 40.8% Limit 4.00-4.99 A : 123 45.2% Limit 5.00-5.99 A : 3 1.1% Limit 6.00- A : 0 0.0% 8255 of 8255 peaks, 8255 of 8255 assignments selected. 0 of 8255 peaks, 0 of 8255 assignments selected. Assignment of 8255 peaks deleted. 8255 of 8255 peaks, 8255 of 8255 assignments selected. Distance restraint file "cycle2.upl" read, 3949 upper limits, 9286 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7011 upper limits, 7011 assignments. 7366 upper limits added, 47/7 at lower/upper bound, average 4.02 A. 2475 duplicate distance restraints deleted. 1178 distance restraints deleted. Distance restraint file "cycle3.upl" written, 3713 upper limits, 5378 assignments. Distance bounds: All : 3713 100.0% Intraresidue, |i-j|=0 : 838 22.6% Sequential, |i-j|=1 : 827 22.3% Short-range, |i-j|<=1 : 1665 44.8% Medium-range, 1<|i-j|<5: 936 25.2% Long-range, |i-j|>=5 : 1112 29.9% Limit -2.99 A : 108 2.9% Limit 3.00-3.99 A : 1429 38.5% Limit 4.00-4.99 A : 1824 49.1% Limit 5.00-5.99 A : 346 9.3% Limit 6.00- A : 3 0.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Distance restraint file "cycle3.upl" read, 3713 upper limits, 5378 assignments. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 33 s, f = 27.9856. Structure annealed in 33 s, f = 38.5600. Structure annealed in 33 s, f = 29.1865. Structure annealed in 33 s, f = 31.2840. Structure annealed in 32 s, f = 37.0975. Structure annealed in 33 s, f = 31.5417. Structure annealed in 33 s, f = 28.7685. Structure annealed in 33 s, f = 29.4860. Structure annealed in 33 s, f = 32.9494. Structure annealed in 32 s, f = 28.1932. Structure annealed in 33 s, f = 29.1964. Structure annealed in 33 s, f = 29.1789. Structure annealed in 33 s, f = 41.7666. Structure annealed in 32 s, f = 28.5786. Structure annealed in 33 s, f = 54.3098. Structure annealed in 33 s, f = 171.844. Structure annealed in 33 s, f = 33.3333. Structure annealed in 33 s, f = 28.9698. Structure annealed in 33 s, f = 29.6517. Structure annealed in 33 s, f = 30.0891. Structure annealed in 33 s, f = 29.4253. Structure annealed in 32 s, f = 27.7220. Structure annealed in 32 s, f = 31.3130. Structure annealed in 34 s, f = 27.6690. Structure annealed in 33 s, f = 30.3973. Structure annealed in 33 s, f = 29.8937. Structure annealed in 33 s, f = 29.1883. Structure annealed in 32 s, f = 26.9690. Structure annealed in 32 s, f = 29.7298. Structure annealed in 32 s, f = 28.9675. Structure annealed in 33 s, f = 29.4069. Structure annealed in 32 s, f = 28.0933. Structure annealed in 33 s, f = 28.6167. Structure annealed in 32 s, f = 27.6009. Structure annealed in 33 s, f = 29.1400. Structure annealed in 33 s, f = 30.8169. Structure annealed in 33 s, f = 28.7756. Structure annealed in 33 s, f = 30.3258. Structure annealed in 33 s, f = 31.6196. Structure annealed in 32 s, f = 30.8776. Structure annealed in 33 s, f = 29.1193. Structure annealed in 33 s, f = 33.5334. Structure annealed in 33 s, f = 28.7326. Structure annealed in 32 s, f = 28.3458. Structure annealed in 32 s, f = 30.4976. Structure annealed in 33 s, f = 29.8710. Structure annealed in 33 s, f = 28.6315. Structure annealed in 33 s, f = 28.4477. Structure annealed in 32 s, f = 28.6440. Structure annealed in 32 s, f = 28.4870. Structure annealed in 33 s, f = 28.8508. Structure annealed in 32 s, f = 28.8975. Structure annealed in 32 s, f = 30.5826. Structure annealed in 32 s, f = 28.2846. Structure annealed in 32 s, f = 30.6986. Structure annealed in 33 s, f = 32.2031. Structure annealed in 32 s, f = 28.7136. Structure annealed in 32 s, f = 58.0097. Structure annealed in 32 s, f = 27.8587. Structure annealed in 32 s, f = 28.5328. Structure annealed in 32 s, f = 29.8039. Structure annealed in 32 s, f = 31.3825. Structure annealed in 33 s, f = 28.3737. Structure annealed in 32 s, f = 28.3508. Structure annealed in 32 s, f = 32.2064. Structure annealed in 32 s, f = 29.6937. Structure annealed in 32 s, f = 30.0543. Structure annealed in 32 s, f = 28.0277. Structure annealed in 33 s, f = 33.3146. Structure annealed in 33 s, f = 33.6593. Structure annealed in 33 s, f = 171.640. Structure annealed in 32 s, f = 28.8288. Structure annealed in 33 s, f = 28.3351. Structure annealed in 32 s, f = 31.3630. Structure annealed in 32 s, f = 29.5080. Structure annealed in 33 s, f = 28.8146. Structure annealed in 33 s, f = 35.3587. Structure annealed in 33 s, f = 30.8308. Structure annealed in 32 s, f = 28.1108. Structure annealed in 33 s, f = 29.2158. Structure annealed in 32 s, f = 28.2393. Structure annealed in 33 s, f = 35.3297. Structure annealed in 32 s, f = 30.7286. Structure annealed in 32 s, f = 29.6732. Structure annealed in 33 s, f = 28.2430. Structure annealed in 32 s, f = 28.4008. Structure annealed in 32 s, f = 32.2732. Structure annealed in 33 s, f = 31.0727. Structure annealed in 33 s, f = 32.2514. Structure annealed in 32 s, f = 28.8590. Structure annealed in 32 s, f = 30.8861. Structure annealed in 33 s, f = 28.6814. Structure annealed in 33 s, f = 34.1799. Structure annealed in 33 s, f = 30.4678. Structure annealed in 32 s, f = 28.3515. Structure annealed in 32 s, f = 30.6082. Structure annealed in 33 s, f = 28.4712. 100 structures finished in 71 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 26.97 479 0.0432 0.84 11 19.4 0.32 2 0.8925 6.71 2 27.60 470 0.0434 0.83 12 21.4 0.44 1 0.6863 6.31 3 27.67 475 0.0436 0.84 11 20.7 0.32 1 0.7834 5.48 4 27.72 464 0.0435 0.81 9 21.7 0.32 2 1.0417 7.27 5 27.86 466 0.0439 0.88 7 21.0 0.34 1 0.9405 6.74 6 27.99 489 0.0435 0.86 9 22.2 0.44 2 0.9888 6.28 7 28.03 466 0.0441 0.83 7 20.9 0.34 2 0.8426 6.96 8 28.09 467 0.0441 0.90 12 20.4 0.35 2 0.8007 5.67 9 28.11 473 0.0442 0.97 12 19.8 0.32 1 0.8502 7.38 10 28.19 473 0.0437 0.86 10 22.4 0.34 0 0.5414 4.83 11 28.24 465 0.0436 0.85 10 22.4 0.38 2 0.9652 6.11 12 28.24 481 0.0442 0.87 11 20.9 0.31 2 0.8281 5.48 13 28.28 459 0.0440 0.83 9 21.9 0.38 1 0.9481 7.89 14 28.34 474 0.0439 0.84 7 22.9 0.35 1 0.9350 7.42 15 28.35 465 0.0443 0.98 10 20.7 0.32 1 0.8261 7.76 16 28.35 475 0.0438 0.82 8 22.0 0.43 2 1.0593 7.99 17 28.35 454 0.0442 0.81 8 22.0 0.33 2 1.0159 7.52 18 28.37 483 0.0439 0.86 11 22.8 0.34 1 0.6108 5.04 19 28.40 463 0.0442 0.89 9 21.4 0.35 2 0.9129 7.00 20 28.45 466 0.0440 0.87 10 22.0 0.38 2 0.8916 6.36 Ave 28.08 470 0.0439 0.86 10 21.4 0.36 2 0.8681 6.61 +/- 0.36 8 0.0003 0.04 2 0.9 0.04 1 0.1330 0.93 Min 26.97 454 0.0432 0.81 7 19.4 0.31 0 0.5414 4.83 Max 28.45 489 0.0443 0.98 12 22.9 0.44 2 1.0593 7.99 Cut 0.02 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 92 s =================== NOE assignment cycle 4 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. 2000 of 2000 peaks, 2000 of 2000 assignments selected. Volume of 2000 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 2000 peaks. Distance bounds: All : 2000 100.0% Intraresidue, |i-j|=0 : 716 35.8% Sequential, |i-j|=1 : 660 33.0% Short-range, |i-j|<=1 : 1376 68.8% Medium-range, 1<|i-j|<5: 235 11.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 185 9.3% Limit 3.00-3.99 A : 883 44.1% Limit 4.00-4.99 A : 796 39.8% Limit 5.00-5.99 A : 131 6.5% Limit 6.00- A : 3 0.1% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. 5983 of 7983 peaks, 5983 of 7983 assignments selected. Volume of 5983 peaks set. Calibration constant for peak list 2: 1.33E+07 Upper limit set for 5983 peaks. Distance bounds: All : 5983 100.0% Intraresidue, |i-j|=0 : 3391 56.7% Sequential, |i-j|=1 : 409 6.8% Short-range, |i-j|<=1 : 3800 63.5% Medium-range, 1<|i-j|<5: 284 4.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 946 15.8% Limit 3.00-3.99 A : 2361 39.5% Limit 4.00-4.99 A : 2209 36.9% Limit 5.00-5.99 A : 455 7.6% Limit 6.00- A : 9 0.2% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. 272 of 8255 peaks, 272 of 8255 assignments selected. Volume of 272 peaks set. Calibration constant for peak list 3: 4.89E+06 Upper limit set for 272 peaks. Distance bounds: All : 272 100.0% Intraresidue, |i-j|=0 : 71 26.1% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 71 26.1% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 34 12.5% Limit 3.00-3.99 A : 111 40.8% Limit 4.00-4.99 A : 123 45.2% Limit 5.00-5.99 A : 3 1.1% Limit 6.00- A : 0 0.0% 8255 of 8255 peaks, 8255 of 8255 assignments selected. 0 of 8255 peaks, 0 of 8255 assignments selected. Assignment of 8255 peaks deleted. 8255 of 8255 peaks, 8255 of 8255 assignments selected. Distance restraint file "cycle3.upl" read, 3713 upper limits, 5378 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7011 upper limits, 7011 assignments. 7374 upper limits added, 47/10 at lower/upper bound, average 4.07 A. 2633 duplicate distance restraints deleted. 1145 distance restraints deleted. Distance restraint file "cycle4.upl" written, 3596 upper limits, 4971 assignments. Distance bounds: All : 3596 100.0% Intraresidue, |i-j|=0 : 812 22.6% Sequential, |i-j|=1 : 779 21.7% Short-range, |i-j|<=1 : 1591 44.2% Medium-range, 1<|i-j|<5: 896 24.9% Long-range, |i-j|>=5 : 1109 30.8% Limit -2.99 A : 96 2.7% Limit 3.00-3.99 A : 1255 34.9% Limit 4.00-4.99 A : 1732 48.2% Limit 5.00-5.99 A : 502 14.0% Limit 6.00- A : 9 0.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Distance restraint file "cycle4.upl" read, 3596 upper limits, 4971 assignments. 2 stereospecific assignments added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 30 s, f = 0.686673. Structure annealed in 31 s, f = 8.31301. Structure annealed in 30 s, f = 0.827803. Structure annealed in 30 s, f = 1.00492. Structure annealed in 30 s, f = 0.858343. Structure annealed in 30 s, f = 0.691746. Structure annealed in 30 s, f = 0.831645. Structure annealed in 30 s, f = 0.745676. Structure annealed in 30 s, f = 0.727213. Structure annealed in 30 s, f = 1.12647. Structure annealed in 30 s, f = 1.15195. Structure annealed in 30 s, f = 0.595493. Structure annealed in 30 s, f = 1.21636. Structure annealed in 31 s, f = 0.891241. Structure annealed in 30 s, f = 2.25846. Structure annealed in 30 s, f = 0.692053. Structure annealed in 30 s, f = 2.92371. Structure annealed in 31 s, f = 3.82787. Structure annealed in 30 s, f = 3.10296. Structure annealed in 31 s, f = 0.985998. Structure annealed in 30 s, f = 1.41837. Structure annealed in 30 s, f = 1.29707. Structure annealed in 30 s, f = 1.19393. Structure annealed in 30 s, f = 0.687481. Structure annealed in 30 s, f = 1.00485. Structure annealed in 30 s, f = 4.99561. Structure annealed in 30 s, f = 1.00449. Structure annealed in 31 s, f = 1.63911. Structure annealed in 31 s, f = 0.822401. Structure annealed in 30 s, f = 1.50617. Structure annealed in 30 s, f = 0.689150. Structure annealed in 30 s, f = 1.47958. Structure annealed in 30 s, f = 0.972101. Structure annealed in 31 s, f = 4.25254. Structure annealed in 30 s, f = 1.41804. Structure annealed in 30 s, f = 1.51225. Structure annealed in 31 s, f = 129.901. Structure annealed in 31 s, f = 131.599. Structure annealed in 30 s, f = 1.20097. Structure annealed in 31 s, f = 1.03807. Structure annealed in 31 s, f = 129.665. Structure annealed in 30 s, f = 1.35551. Structure annealed in 30 s, f = 1.32495. Structure annealed in 31 s, f = 1.82543. Structure annealed in 31 s, f = 1.08332. Structure annealed in 30 s, f = 0.999601. Structure annealed in 30 s, f = 0.692692. Structure annealed in 30 s, f = 0.713206. Structure annealed in 30 s, f = 0.728566. Structure annealed in 30 s, f = 0.940363. Structure annealed in 31 s, f = 0.959319. Structure annealed in 30 s, f = 1.55073. Structure annealed in 31 s, f = 0.848387. Structure annealed in 30 s, f = 0.919894. Structure annealed in 30 s, f = 1.46872. Structure annealed in 30 s, f = 0.913566. Structure annealed in 30 s, f = 2.39719. Structure annealed in 31 s, f = 134.156. Structure annealed in 30 s, f = 0.865006. Structure annealed in 31 s, f = 18.1718. Structure annealed in 30 s, f = 1.20083. Structure annealed in 30 s, f = 3.96225. Structure annealed in 30 s, f = 0.806269. Structure annealed in 30 s, f = 1.32610. Structure annealed in 30 s, f = 0.976924. Structure annealed in 30 s, f = 27.4795. Structure annealed in 30 s, f = 3.44953. Structure annealed in 31 s, f = 3.42916. Structure annealed in 30 s, f = 1.53383. Structure annealed in 30 s, f = 3.92473. Structure annealed in 30 s, f = 2.29012. Structure annealed in 30 s, f = 2.12435. Structure annealed in 31 s, f = 0.845112. Structure annealed in 31 s, f = 1.29695. Structure annealed in 31 s, f = 127.175. Structure annealed in 30 s, f = 1.31037. Structure annealed in 30 s, f = 1.75733. Structure annealed in 30 s, f = 0.587133. Structure annealed in 31 s, f = 1.38265. Structure annealed in 30 s, f = 0.759296. Structure annealed in 30 s, f = 1.92545. Structure annealed in 30 s, f = 0.656060. Structure annealed in 30 s, f = 3.78263. Structure annealed in 30 s, f = 1.22022. Structure annealed in 31 s, f = 0.983544. Structure annealed in 30 s, f = 2.20638. Structure annealed in 30 s, f = 0.655369. Structure annealed in 30 s, f = 1.09365. Structure annealed in 30 s, f = 1.14430. Structure annealed in 30 s, f = 3.36237. Structure annealed in 30 s, f = 0.755014. Structure annealed in 30 s, f = 1.10641. Structure annealed in 31 s, f = 1.74415. Structure annealed in 31 s, f = 1.34596. Structure annealed in 30 s, f = 0.767547. Structure annealed in 30 s, f = 0.834291. Structure annealed in 31 s, f = 1.14709. Structure annealed in 30 s, f = 0.850008. 100 structures finished in 66 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.59 39 0.0038 0.21 2 2.6 0.25 0 0.1662 1.55 2 0.60 54 0.0032 0.09 2 2.9 0.26 0 0.1459 1.34 3 0.66 43 0.0044 0.22 2 2.6 0.26 0 0.1400 1.39 4 0.66 40 0.0042 0.23 2 2.7 0.26 0 0.1425 1.23 5 0.69 55 0.0034 0.11 2 3.7 0.26 0 0.3081 2.67 6 0.69 50 0.0042 0.20 2 3.4 0.25 0 0.2578 2.55 7 0.69 54 0.0042 0.16 2 3.1 0.27 0 0.1735 1.69 8 0.69 68 0.0035 0.12 2 3.3 0.28 0 0.1648 1.64 9 0.69 63 0.0040 0.15 2 3.6 0.24 0 0.2817 2.52 10 0.69 66 0.0037 0.13 2 3.5 0.26 0 0.1694 1.64 11 0.71 56 0.0034 0.11 2 3.7 0.26 0 0.2646 2.46 12 0.73 58 0.0042 0.20 2 3.1 0.27 0 0.1437 1.33 13 0.73 61 0.0049 0.25 2 3.3 0.24 0 0.2778 2.62 14 0.75 47 0.0041 0.21 2 2.8 0.30 0 0.1829 1.82 15 0.76 46 0.0044 0.22 2 3.0 0.30 0 0.1887 1.71 16 0.76 76 0.0044 0.13 3 3.6 0.25 0 0.1814 1.55 17 0.77 49 0.0047 0.22 2 2.9 0.27 0 0.1675 1.63 18 0.77 66 0.0041 0.13 2 3.8 0.28 0 0.2673 2.35 19 0.81 52 0.0044 0.21 2 3.3 0.31 0 0.2876 3.02 20 0.82 69 0.0052 0.23 2 3.4 0.25 0 0.3073 3.04 Ave 0.71 56 0.0041 0.18 2 3.2 0.27 0 0.2109 1.99 +/- 6.01E-02 10 0.0005 0.05 0 0.4 0.02 0 0.0600 0.58 Min 0.59 39 0.0032 0.09 2 2.6 0.24 0 0.1400 1.23 Max 0.82 76 0.0052 0.25 3 3.8 0.31 0 0.3081 3.04 Cut 0.02 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 86 s =================== NOE assignment cycle 5 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. 2000 of 2000 peaks, 2000 of 2000 assignments selected. Volume of 2000 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 2000 peaks. Distance bounds: All : 2000 100.0% Intraresidue, |i-j|=0 : 716 35.8% Sequential, |i-j|=1 : 660 33.0% Short-range, |i-j|<=1 : 1376 68.8% Medium-range, 1<|i-j|<5: 235 11.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 185 9.3% Limit 3.00-3.99 A : 883 44.1% Limit 4.00-4.99 A : 796 39.8% Limit 5.00-5.99 A : 131 6.5% Limit 6.00- A : 3 0.1% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. 5983 of 7983 peaks, 5983 of 7983 assignments selected. Volume of 5983 peaks set. Calibration constant for peak list 2: 1.33E+07 Upper limit set for 5983 peaks. Distance bounds: All : 5983 100.0% Intraresidue, |i-j|=0 : 3391 56.7% Sequential, |i-j|=1 : 409 6.8% Short-range, |i-j|<=1 : 3800 63.5% Medium-range, 1<|i-j|<5: 284 4.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 946 15.8% Limit 3.00-3.99 A : 2361 39.5% Limit 4.00-4.99 A : 2209 36.9% Limit 5.00-5.99 A : 455 7.6% Limit 6.00- A : 9 0.2% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. 272 of 8255 peaks, 272 of 8255 assignments selected. Volume of 272 peaks set. Calibration constant for peak list 3: 4.89E+06 Upper limit set for 272 peaks. Distance bounds: All : 272 100.0% Intraresidue, |i-j|=0 : 71 26.1% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 71 26.1% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 34 12.5% Limit 3.00-3.99 A : 111 40.8% Limit 4.00-4.99 A : 123 45.2% Limit 5.00-5.99 A : 3 1.1% Limit 6.00- A : 0 0.0% 8255 of 8255 peaks, 8255 of 8255 assignments selected. 0 of 8255 peaks, 0 of 8255 assignments selected. Assignment of 8255 peaks deleted. 8255 of 8255 peaks, 8255 of 8255 assignments selected. Distance restraint file "cycle4.upl" read, 3596 upper limits, 4971 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7011 upper limits, 7011 assignments. 7362 upper limits added, 47/11 at lower/upper bound, average 4.08 A. 2784 duplicate distance restraints deleted. 1109 distance restraints deleted. Distance restraint file "cycle5.upl" written, 3469 upper limits, 4495 assignments. Distance bounds: All : 3469 100.0% Intraresidue, |i-j|=0 : 799 23.0% Sequential, |i-j|=1 : 767 22.1% Short-range, |i-j|<=1 : 1566 45.1% Medium-range, 1<|i-j|<5: 858 24.7% Long-range, |i-j|>=5 : 1045 30.1% Limit -2.99 A : 90 2.6% Limit 3.00-3.99 A : 1205 34.7% Limit 4.00-4.99 A : 1638 47.2% Limit 5.00-5.99 A : 526 15.2% Limit 6.00- A : 9 0.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Distance restraint file "cycle5.upl" read, 3469 upper limits, 4495 assignments. Angle restraint file "talos.aco" read, 150 restraints for 150 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 29 s, f = 0.210132. Structure annealed in 29 s, f = 0.436156. Structure annealed in 29 s, f = 0.391274. Structure annealed in 29 s, f = 0.809745. Structure annealed in 29 s, f = 0.546046. Structure annealed in 29 s, f = 0.913246. Structure annealed in 29 s, f = 126.767. Structure annealed in 29 s, f = 0.740250. Structure annealed in 30 s, f = 0.199344. Structure annealed in 29 s, f = 0.378818. Structure annealed in 29 s, f = 0.261206. Structure annealed in 29 s, f = 0.761435. Structure annealed in 29 s, f = 0.430686. Structure annealed in 29 s, f = 0.392627. Structure annealed in 29 s, f = 0.452287. Structure annealed in 29 s, f = 0.443418. Structure annealed in 29 s, f = 0.288851. Structure annealed in 29 s, f = 1.35604. Structure annealed in 29 s, f = 0.648404. Structure annealed in 29 s, f = 1.05684. Structure annealed in 29 s, f = 0.385223. Structure annealed in 29 s, f = 0.728375. Structure annealed in 29 s, f = 1.04648. Structure annealed in 30 s, f = 129.592. Structure annealed in 29 s, f = 2.64435. Structure annealed in 29 s, f = 0.887340. Structure annealed in 29 s, f = 0.690703. Structure annealed in 29 s, f = 0.411709. Structure annealed in 29 s, f = 7.34086. Structure annealed in 29 s, f = 0.906278. Structure annealed in 29 s, f = 0.485593. Structure annealed in 29 s, f = 0.802871. Structure annealed in 29 s, f = 0.657044. Structure annealed in 29 s, f = 0.911491. Structure annealed in 29 s, f = 0.397238. Structure annealed in 29 s, f = 0.864708. Structure annealed in 29 s, f = 0.458393. Structure annealed in 29 s, f = 0.996745. Structure annealed in 29 s, f = 0.606066. Structure annealed in 29 s, f = 0.880703. Structure annealed in 29 s, f = 8.02658. Structure annealed in 29 s, f = 0.649118. Structure annealed in 29 s, f = 4.36911. Structure annealed in 29 s, f = 1.12607. Structure annealed in 30 s, f = 7.99975. Structure annealed in 29 s, f = 1.32348. Structure annealed in 29 s, f = 1.09416. Structure annealed in 29 s, f = 0.841815. Structure annealed in 29 s, f = 0.888077. Structure annealed in 29 s, f = 0.778456. Structure annealed in 29 s, f = 8.18579. Structure annealed in 29 s, f = 0.398467. Structure annealed in 29 s, f = 3.30623. Structure annealed in 29 s, f = 0.225828. Structure annealed in 29 s, f = 0.293941. Structure annealed in 29 s, f = 1.21652. Structure annealed in 29 s, f = 17.4922. Structure annealed in 30 s, f = 129.839. Structure annealed in 29 s, f = 0.912985. Structure annealed in 29 s, f = 0.980334. Structure annealed in 29 s, f = 0.318440. Structure annealed in 29 s, f = 0.851615. Structure annealed in 29 s, f = 0.625471. Structure annealed in 29 s, f = 1.39529. Structure annealed in 29 s, f = 0.752932. Structure annealed in 29 s, f = 0.213377. Structure annealed in 29 s, f = 0.450998. Structure annealed in 29 s, f = 0.810613. Structure annealed in 29 s, f = 0.445609. Structure annealed in 30 s, f = 130.523. Structure annealed in 29 s, f = 0.248500. Structure annealed in 29 s, f = 0.291087. Structure annealed in 29 s, f = 0.487391. Structure annealed in 29 s, f = 1.44466. Structure annealed in 29 s, f = 0.202074. Structure annealed in 29 s, f = 1.52040. Structure annealed in 29 s, f = 1.59411. Structure annealed in 29 s, f = 0.222778. Structure annealed in 29 s, f = 0.472194. Structure annealed in 29 s, f = 0.557094. Structure annealed in 29 s, f = 0.910999. Structure annealed in 29 s, f = 1.03667. Structure annealed in 29 s, f = 19.4851. Structure annealed in 29 s, f = 0.738214. Structure annealed in 29 s, f = 0.315969. Structure annealed in 29 s, f = 0.191939. Structure annealed in 29 s, f = 16.7791. Structure annealed in 29 s, f = 2.33545. Structure annealed in 29 s, f = 0.945654. Structure annealed in 29 s, f = 0.237044. Structure annealed in 29 s, f = 0.322776. Structure annealed in 30 s, f = 1.61107. Structure annealed in 29 s, f = 0.323241. Structure annealed in 29 s, f = 0.904296. Structure annealed in 29 s, f = 0.467924. Structure annealed in 29 s, f = 0.211990. Structure annealed in 29 s, f = 0.267700. Structure annealed in 29 s, f = 0.461361. 100 structures finished in 64 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.19 12 0.0015 0.06 0 1.2 0.19 0 0.0150 0.13 2 0.20 9 0.0014 0.06 1 1.1 0.22 0 0.0136 0.13 3 0.20 11 0.0013 0.06 1 1.5 0.21 0 0.0748 0.65 4 0.21 14 0.0014 0.06 1 1.4 0.21 0 0.0139 0.15 5 0.21 7 0.0011 0.04 1 1.4 0.23 0 0.0767 0.64 6 0.21 11 0.0014 0.08 0 1.4 0.20 0 0.0784 0.58 7 0.22 10 0.0016 0.08 1 1.3 0.22 0 0.0140 0.12 8 0.23 9 0.0017 0.09 1 1.3 0.22 0 0.0114 0.09 9 0.24 8 0.0011 0.04 1 1.3 0.25 0 0.0139 0.11 10 0.25 16 0.0025 0.11 1 1.2 0.20 0 0.0145 0.16 11 0.26 22 0.0019 0.06 1 1.6 0.24 0 0.0732 0.68 12 0.27 14 0.0027 0.14 1 1.4 0.22 0 0.0575 0.59 13 0.29 7 0.0034 0.32 1 1.1 0.20 0 0.0121 0.14 14 0.29 14 0.0022 0.14 1 1.8 0.23 0 0.1115 1.05 15 0.29 19 0.0018 0.07 1 1.6 0.25 0 0.0219 0.19 16 0.32 21 0.0024 0.15 1 1.9 0.22 0 0.0826 0.68 17 0.32 23 0.0027 0.12 1 1.7 0.23 0 0.1096 0.87 18 0.32 8 0.0011 0.04 1 1.6 0.25 0 0.0117 0.13 19 0.32 15 0.0024 0.16 1 1.6 0.25 0 0.1339 1.24 20 0.38 33 0.0038 0.17 1 1.7 0.25 0 0.0409 0.39 Ave 0.26 14 0.0020 0.10 1 1.5 0.23 0 0.0491 0.44 +/- 5.17E-02 6 0.0008 0.06 0 0.2 0.02 0 0.0395 0.35 Min 0.19 7 0.0011 0.04 0 1.1 0.19 0 0.0114 0.09 Max 0.38 33 0.0038 0.32 1 1.9 0.25 0 0.1339 1.24 Cut 0.02 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 84 s =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. 2000 of 2000 peaks, 2000 of 2000 assignments selected. Volume of 2000 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 2000 peaks. Distance bounds: All : 2000 100.0% Intraresidue, |i-j|=0 : 716 35.8% Sequential, |i-j|=1 : 660 33.0% Short-range, |i-j|<=1 : 1376 68.8% Medium-range, 1<|i-j|<5: 235 11.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 185 9.3% Limit 3.00-3.99 A : 883 44.1% Limit 4.00-4.99 A : 796 39.8% Limit 5.00-5.99 A : 131 6.5% Limit 6.00- A : 3 0.1% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. 5983 of 7983 peaks, 5983 of 7983 assignments selected. Volume of 5983 peaks set. Calibration constant for peak list 2: 1.33E+07 Upper limit set for 5983 peaks. Distance bounds: All : 5983 100.0% Intraresidue, |i-j|=0 : 3391 56.7% Sequential, |i-j|=1 : 409 6.8% Short-range, |i-j|<=1 : 3800 63.5% Medium-range, 1<|i-j|<5: 284 4.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 946 15.8% Limit 3.00-3.99 A : 2361 39.5% Limit 4.00-4.99 A : 2209 36.9% Limit 5.00-5.99 A : 455 7.6% Limit 6.00- A : 9 0.2% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. 272 of 8255 peaks, 272 of 8255 assignments selected. Volume of 272 peaks set. Calibration constant for peak list 3: 4.89E+06 Upper limit set for 272 peaks. Distance bounds: All : 272 100.0% Intraresidue, |i-j|=0 : 71 26.1% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 71 26.1% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 34 12.5% Limit 3.00-3.99 A : 111 40.8% Limit 4.00-4.99 A : 123 45.2% Limit 5.00-5.99 A : 3 1.1% Limit 6.00- A : 0 0.0% 8255 of 8255 peaks, 8255 of 8255 assignments selected. 0 of 8255 peaks, 0 of 8255 assignments selected. Assignment of 8255 peaks deleted. 8255 of 8255 peaks, 8255 of 8255 assignments selected. Distance restraint file "cycle5.upl" read, 3469 upper limits, 4495 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7011 upper limits, 7011 assignments. 7357 upper limits added, 47/13 at lower/upper bound, average 4.08 A. 2886 duplicate distance restraints deleted. 1082 distance restraints deleted. Distance restraint file "cycle6.upl" written, 3389 upper limits, 4192 assignments. Distance bounds: All : 3389 100.0% Intraresidue, |i-j|=0 : 782 23.1% Sequential, |i-j|=1 : 753 22.2% Short-range, |i-j|<=1 : 1535 45.3% Medium-range, 1<|i-j|<5: 829 24.5% Long-range, |i-j|>=5 : 1025 30.2% Limit -2.99 A : 90 2.7% Limit 3.00-3.99 A : 1170 34.5% Limit 4.00-4.99 A : 1600 47.2% Limit 5.00-5.99 A : 515 15.2% Limit 6.00- A : 13 0.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Distance restraint file "cycle6.upl" read, 3389 upper limits, 4192 assignments. Angle restraint file "talos.aco" read, 150 restraints for 150 angles. Angle restraint file "cycle.aco" read, 2029 restraints for 391 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 28 s, f = 4.88152. Structure annealed in 28 s, f = 1.26898. Structure annealed in 28 s, f = 0.545845. Structure annealed in 28 s, f = 0.322531. Structure annealed in 28 s, f = 0.355391. Structure annealed in 29 s, f = 0.984542. Structure annealed in 28 s, f = 0.798038. Structure annealed in 28 s, f = 0.478602. Structure annealed in 28 s, f = 0.422915. Structure annealed in 29 s, f = 0.229339. Structure annealed in 28 s, f = 1.51568. Structure annealed in 28 s, f = 0.809833. Structure annealed in 29 s, f = 21.8567. Structure annealed in 29 s, f = 0.984653. Structure annealed in 28 s, f = 0.355744. Structure annealed in 29 s, f = 0.251319. Structure annealed in 28 s, f = 1.45498. Structure annealed in 29 s, f = 0.402170. Structure annealed in 29 s, f = 0.417039. Structure annealed in 28 s, f = 0.435043. Structure annealed in 29 s, f = 1.20048. Structure annealed in 28 s, f = 0.415825. Structure annealed in 28 s, f = 0.456896. Structure annealed in 28 s, f = 0.977959. Structure annealed in 28 s, f = 0.234428. Structure annealed in 29 s, f = 0.401263. Structure annealed in 29 s, f = 157.398. Structure annealed in 28 s, f = 0.587808. Structure annealed in 29 s, f = 0.628351. Structure annealed in 29 s, f = 0.460597. Structure annealed in 28 s, f = 1.52029. Structure annealed in 28 s, f = 0.977433. Structure annealed in 29 s, f = 0.268839. Structure annealed in 28 s, f = 0.793544. Structure annealed in 28 s, f = 0.330023. Structure annealed in 28 s, f = 0.233598. Structure annealed in 28 s, f = 1.62092. Structure annealed in 28 s, f = 0.192863. Structure annealed in 28 s, f = 0.145900. Structure annealed in 29 s, f = 28.4592. Structure annealed in 29 s, f = 1.55992. Structure annealed in 28 s, f = 0.944141. Structure annealed in 29 s, f = 2.46317. Structure annealed in 28 s, f = 0.432075. Structure annealed in 28 s, f = 1.41676. Structure annealed in 29 s, f = 130.487. Structure annealed in 28 s, f = 3.60017. Structure annealed in 28 s, f = 7.95133. Structure annealed in 28 s, f = 0.290510. Structure annealed in 28 s, f = 0.283990. Structure annealed in 28 s, f = 0.308241. Structure annealed in 28 s, f = 2.09055. Structure annealed in 28 s, f = 0.860882. Structure annealed in 28 s, f = 0.153496. Structure annealed in 29 s, f = 0.427349. Structure annealed in 29 s, f = 17.3162. Structure annealed in 28 s, f = 0.565890. Structure annealed in 28 s, f = 3.13572. Structure annealed in 29 s, f = 17.8973. Structure annealed in 28 s, f = 0.772809. Structure annealed in 28 s, f = 0.790704. Structure annealed in 28 s, f = 0.316977. Structure annealed in 29 s, f = 2.09667. Structure annealed in 28 s, f = 0.986930. Structure annealed in 28 s, f = 0.208842. Structure annealed in 28 s, f = 2.20826. Structure annealed in 29 s, f = 0.333379. Structure annealed in 28 s, f = 0.546441. Structure annealed in 29 s, f = 0.774970. Structure annealed in 28 s, f = 0.697793. Structure annealed in 28 s, f = 1.55467. Structure annealed in 28 s, f = 1.86949. Structure annealed in 28 s, f = 0.955439. Structure annealed in 29 s, f = 130.883. Structure annealed in 28 s, f = 0.499396. Structure annealed in 28 s, f = 0.465044. Structure annealed in 28 s, f = 2.32620. Structure annealed in 29 s, f = 1.06887. Structure annealed in 28 s, f = 0.731736. Structure annealed in 29 s, f = 1.41451. Structure annealed in 28 s, f = 0.150411. Structure annealed in 28 s, f = 0.417235. Structure annealed in 28 s, f = 0.822978. Structure annealed in 29 s, f = 18.0216. Structure annealed in 28 s, f = 1.12986. Structure annealed in 28 s, f = 0.132585. Structure annealed in 28 s, f = 1.15170. Structure annealed in 28 s, f = 0.175534. Structure annealed in 28 s, f = 0.170414. Structure annealed in 28 s, f = 0.885069. Structure annealed in 28 s, f = 0.934945. Structure annealed in 28 s, f = 0.551243. Structure annealed in 28 s, f = 0.280465. Structure annealed in 29 s, f = 1.04351. Structure annealed in 28 s, f = 0.701864. Structure annealed in 28 s, f = 0.416818. Structure annealed in 28 s, f = 3.64265. 100 structures finished in 62 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.13 11 0.0022 0.19 0 1.0 0.12 0 0.0816 0.99 2 0.15 11 0.0024 0.19 0 0.9 0.13 0 0.0586 0.71 3 0.15 16 0.0019 0.07 0 1.4 0.13 0 0.0777 0.94 4 0.15 11 0.0021 0.12 0 1.2 0.14 0 0.0645 0.78 5 0.17 13 0.0016 0.06 0 1.3 0.18 0 0.0384 0.43 6 0.18 6 0.0021 0.18 0 1.1 0.18 0 0.0212 0.22 7 0.19 20 0.0022 0.11 0 1.5 0.15 0 0.0846 1.00 8 0.21 15 0.0019 0.08 0 1.6 0.19 0 0.0752 0.85 9 0.23 13 0.0031 0.18 0 1.3 0.19 0 0.0672 0.79 10 0.23 16 0.0037 0.18 0 1.4 0.12 0 0.0699 0.83 11 0.23 16 0.0020 0.10 0 1.6 0.19 0 0.0243 0.22 12 0.25 14 0.0031 0.19 1 1.4 0.20 0 0.0374 0.37 13 0.27 12 0.0032 0.18 0 1.2 0.19 0 0.0232 0.27 14 0.27 22 0.0040 0.21 0 1.4 0.15 0 0.0275 0.27 15 0.28 16 0.0041 0.20 0 1.4 0.14 0 0.1623 1.64 16 0.28 24 0.0034 0.19 0 1.7 0.13 0 0.0561 0.53 17 0.29 23 0.0035 0.21 0 1.6 0.13 0 0.0112 0.12 18 0.31 24 0.0027 0.12 0 2.0 0.20 0 0.1188 1.39 19 0.32 23 0.0029 0.15 1 2.0 0.23 0 0.0914 1.00 20 0.32 18 0.0034 0.19 1 1.6 0.21 0 0.0388 0.41 Ave 0.23 16 0.0028 0.16 0 1.4 0.16 0 0.0615 0.69 +/- 6.00E-02 5 0.0007 0.05 0 0.3 0.03 0 0.0358 0.40 Min 0.13 6 0.0016 0.06 0 0.9 0.12 0 0.0112 0.12 Max 0.32 24 0.0041 0.21 1 2.0 0.23 0 0.1623 1.64 Cut 0.02 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 84 s =================== NOE assignment cycle 7 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. 2000 of 2000 peaks, 2000 of 2000 assignments selected. Volume of 2000 peaks set. Calibration constant for peak list 1: 1.24E+07 Upper limit set for 2000 peaks. Distance bounds: All : 2000 100.0% Intraresidue, |i-j|=0 : 716 35.8% Sequential, |i-j|=1 : 660 33.0% Short-range, |i-j|<=1 : 1376 68.8% Medium-range, 1<|i-j|<5: 235 11.8% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 185 9.3% Limit 3.00-3.99 A : 883 44.1% Limit 4.00-4.99 A : 796 39.8% Limit 5.00-5.99 A : 131 6.5% Limit 6.00- A : 3 0.1% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 2767. *** WARNING: Inconsistent heavy atom assignment for peak 2768. *** WARNING: Inconsistent heavy atom assignment for peak 2769. *** WARNING: Inconsistent heavy atom assignment for peak 2771. *** WARNING: Inconsistent heavy atom assignment for peak 2772. *** WARNING: Inconsistent heavy atom assignment for peak 2773. *** WARNING: Inconsistent heavy atom assignment for peak 2775. *** WARNING: Inconsistent heavy atom assignment for peak 2776. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Inconsistent heavy atom assignment for peak 3702. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3704. *** WARNING: Inconsistent heavy atom assignment for peak 3705. *** WARNING: Inconsistent heavy atom assignment for peak 3706. *** WARNING: Inconsistent heavy atom assignment for peak 3707. *** WARNING: Inconsistent heavy atom assignment for peak 3708. *** WARNING: Inconsistent heavy atom assignment for peak 3709. *** WARNING: Inconsistent heavy atom assignment for peak 4586. *** WARNING: Inconsistent heavy atom assignment for peak 4587. *** WARNING: Inconsistent heavy atom assignment for peak 4588. *** WARNING: Inconsistent heavy atom assignment for peak 4590. *** WARNING: Inconsistent heavy atom assignment for peak 4591. *** WARNING: Inconsistent heavy atom assignment for peak 4592. *** WARNING: Inconsistent heavy atom assignment for peak 4594. *** WARNING: Inconsistent heavy atom assignment for peak 4595. *** WARNING: Inconsistent heavy atom assignment for peak 4706. *** WARNING: Inconsistent heavy atom assignment for peak 4707. *** WARNING: Inconsistent heavy atom assignment for peak 4708. *** WARNING: Inconsistent heavy atom assignment for peak 4709. *** WARNING: Inconsistent heavy atom assignment for peak 4711. *** WARNING: Inconsistent heavy atom assignment for peak 4712. *** WARNING: Inconsistent heavy atom assignment for peak 4713. *** WARNING: Inconsistent heavy atom assignment for peak 4714. *** WARNING: Inconsistent heavy atom assignment for peak 4715. *** WARNING: Inconsistent heavy atom assignment for peak 4852. *** WARNING: Inconsistent heavy atom assignment for peak 4853. *** WARNING: Inconsistent heavy atom assignment for peak 4854. *** WARNING: Inconsistent heavy atom assignment for peak 4856. *** WARNING: Inconsistent heavy atom assignment for peak 4857. *** WARNING: Inconsistent heavy atom assignment for peak 4858. *** WARNING: Inconsistent heavy atom assignment for peak 4860. *** WARNING: Inconsistent heavy atom assignment for peak 4861. *** WARNING: Inconsistent heavy atom assignment for peak 6744. *** WARNING: Inconsistent heavy atom assignment for peak 6745. *** WARNING: Inconsistent heavy atom assignment for peak 7214. *** WARNING: Inconsistent heavy atom assignment for peak 7215. *** WARNING: Inconsistent heavy atom assignment for peak 7216. *** WARNING: Inconsistent heavy atom assignment for peak 7217. *** WARNING: Inconsistent heavy atom assignment for peak 7218. *** WARNING: Inconsistent heavy atom assignment for peak 7219. *** WARNING: Inconsistent heavy atom assignment for peak 7220. *** WARNING: Inconsistent heavy atom assignment for peak 7221. *** WARNING: Inconsistent heavy atom assignment for peak 7222. *** WARNING: Inconsistent heavy atom assignment for peak 7749. *** WARNING: Inconsistent heavy atom assignment for peak 7750. *** WARNING: Inconsistent heavy atom assignment for peak 7751. *** WARNING: Inconsistent heavy atom assignment for peak 7752. *** WARNING: Inconsistent heavy atom assignment for peak 7753. *** WARNING: Inconsistent heavy atom assignment for peak 7754. *** WARNING: Inconsistent heavy atom assignment for peak 7755. *** WARNING: Inconsistent heavy atom assignment for peak 7756. *** WARNING: Inconsistent heavy atom assignment for peak 7757. *** WARNING: Inconsistent heavy atom assignment for peak 7758. *** WARNING: Inconsistent heavy atom assignment for peak 7759. *** WARNING: Inconsistent heavy atom assignment for peak 7760. *** WARNING: Inconsistent heavy atom assignment for peak 7817. *** WARNING: Inconsistent heavy atom assignment for peak 7818. *** WARNING: Inconsistent heavy atom assignment for peak 7819. *** WARNING: Inconsistent heavy atom assignment for peak 7820. *** WARNING: Inconsistent heavy atom assignment for peak 7821. *** WARNING: Inconsistent heavy atom assignment for peak 7822. *** WARNING: Inconsistent heavy atom assignment for peak 7823. *** WARNING: Inconsistent heavy atom assignment for peak 7824. *** WARNING: Inconsistent heavy atom assignment for peak 7825. *** WARNING: Inconsistent heavy atom assignment for peak 7826. *** WARNING: Inconsistent heavy atom assignment for peak 7827. *** WARNING: Inconsistent heavy atom assignment for peak 7828. *** WARNING: Inconsistent heavy atom assignment for peak 7829. *** WARNING: Inconsistent heavy atom assignment for peak 8132. *** WARNING: Inconsistent heavy atom assignment for peak 8133. *** WARNING: Inconsistent heavy atom assignment for peak 8134. *** WARNING: Inconsistent heavy atom assignment for peak 8135. *** WARNING: Inconsistent heavy atom assignment for peak 8136. *** WARNING: Inconsistent heavy atom assignment for peak 8137. *** WARNING: Inconsistent heavy atom assignment for peak 8313. *** WARNING: Inconsistent heavy atom assignment for peak 8383. *** WARNING: Inconsistent heavy atom assignment for peak 8417. *** WARNING: Inconsistent heavy atom assignment for peak 8622. *** WARNING: Inconsistent heavy atom assignment for peak 8623. Peak list "cnoeabs.peaks" read, 5983 peaks, 4084 assignments. 5983 of 7983 peaks, 5983 of 7983 assignments selected. Volume of 5983 peaks set. Calibration constant for peak list 2: 1.33E+07 Upper limit set for 5983 peaks. Distance bounds: All : 5983 100.0% Intraresidue, |i-j|=0 : 3391 56.7% Sequential, |i-j|=1 : 409 6.8% Short-range, |i-j|<=1 : 3800 63.5% Medium-range, 1<|i-j|<5: 284 4.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 946 15.8% Limit 3.00-3.99 A : 2361 39.5% Limit 4.00-4.99 A : 2209 36.9% Limit 5.00-5.99 A : 455 7.6% Limit 6.00- A : 9 0.2% Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "aronoe.peaks" read, 272 peaks, 71 assignments. 272 of 8255 peaks, 272 of 8255 assignments selected. Volume of 272 peaks set. Calibration constant for peak list 3: 4.89E+06 Upper limit set for 272 peaks. Distance bounds: All : 272 100.0% Intraresidue, |i-j|=0 : 71 26.1% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 71 26.1% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 34 12.5% Limit 3.00-3.99 A : 111 40.8% Limit 4.00-4.99 A : 123 45.2% Limit 5.00-5.99 A : 3 1.1% Limit 6.00- A : 0 0.0% 8255 of 8255 peaks, 8255 of 8255 assignments selected. 0 of 8255 peaks, 0 of 8255 assignments selected. Assignment of 8255 peaks deleted. 8255 of 8255 peaks, 8255 of 8255 assignments selected. Distance restraint file "cycle6.upl" read, 3389 upper limits, 4192 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7011 upper limits, 7011 assignments. 2000 of 8255 peaks, 2274 of 10631 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2000 peaks, 2248 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2000 peaks, 1611 assignments. 5983 of 8255 peaks, 8038 of 10631 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5983 peaks, 7973 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5983 peaks, 4084 assignments. 272 of 8255 peaks, 319 of 10631 assignments selected. Peak list "aronoe-cycle7.peaks" written, 272 peaks, 316 assignments. Peak list "aronoe-cycle7-ref.peaks" written, 272 peaks, 71 assignments. 7347 upper limits added, 47/11 at lower/upper bound, average 4.08 A. 2879 duplicate distance restraints deleted. 947 ambiguous distance restraints replaced by 1614 unambiguous ones. 1694 distance restraints deleted. Distance restraint file "cycle7.upl" written, 3441 upper limits, 3441 assignments. Distance bounds: All : 3441 100.0% Intraresidue, |i-j|=0 : 766 22.3% Sequential, |i-j|=1 : 780 22.7% Short-range, |i-j|<=1 : 1546 44.9% Medium-range, 1<|i-j|<5: 859 25.0% Long-range, |i-j|>=5 : 1036 30.1% Limit -2.99 A : 71 2.1% Limit 3.00-3.99 A : 1081 31.4% Limit 4.00-4.99 A : 1468 42.7% Limit 5.00-5.99 A : 690 20.1% Limit 6.00- A : 129 3.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Angle restraint file "cycle.aco" read, 2029 restraints for 391 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 26 s, f = 0.362354. Structure annealed in 26 s, f = 0.933227. Structure annealed in 27 s, f = 0.824783. Structure annealed in 26 s, f = 0.590619. Structure annealed in 26 s, f = 2.05560. Structure annealed in 27 s, f = 1.28849. Structure annealed in 26 s, f = 2.87522. Structure annealed in 26 s, f = 6.796020E-02. Structure annealed in 26 s, f = 0.159990. Structure annealed in 27 s, f = 2.20414. Structure annealed in 26 s, f = 0.471087. Structure annealed in 27 s, f = 0.107617. Structure annealed in 27 s, f = 2.13346. Structure annealed in 26 s, f = 0.622690. Structure annealed in 26 s, f = 0.875833. Structure annealed in 26 s, f = 0.863351. Structure annealed in 26 s, f = 0.144978. Structure annealed in 26 s, f = 0.172460. Structure annealed in 26 s, f = 1.81024. Structure annealed in 26 s, f = 0.129060. Structure annealed in 26 s, f = 0.125476. Structure annealed in 26 s, f = 0.132415. Structure annealed in 27 s, f = 0.229951. Structure annealed in 26 s, f = 0.247382. Structure annealed in 26 s, f = 7.903649E-02. Structure annealed in 26 s, f = 0.427172. Structure annealed in 26 s, f = 0.212583. Structure annealed in 27 s, f = 1.14826. Structure annealed in 26 s, f = 0.695470. Structure annealed in 27 s, f = 131.034. Structure annealed in 26 s, f = 0.488048. Structure annealed in 26 s, f = 0.472148. Structure annealed in 26 s, f = 7.771716E-02. Structure annealed in 26 s, f = 0.727342. Structure annealed in 27 s, f = 0.170306. Structure annealed in 26 s, f = 1.38865. Structure annealed in 26 s, f = 0.547337. Structure annealed in 26 s, f = 0.532947. Structure annealed in 26 s, f = 4.68332. Structure annealed in 26 s, f = 0.979681. Structure annealed in 26 s, f = 1.63207. Structure annealed in 27 s, f = 20.6426. Structure annealed in 27 s, f = 0.187690. Structure annealed in 27 s, f = 0.482677. Structure annealed in 26 s, f = 0.486035. Structure annealed in 27 s, f = 0.804131. Structure annealed in 26 s, f = 0.580665. Structure annealed in 26 s, f = 0.118360. Structure annealed in 26 s, f = 0.320019. Structure annealed in 26 s, f = 0.841272. Structure annealed in 27 s, f = 129.954. Structure annealed in 26 s, f = 0.415870. Structure annealed in 26 s, f = 0.213507. Structure annealed in 26 s, f = 5.732897E-02. Structure annealed in 26 s, f = 0.335953. Structure annealed in 26 s, f = 0.202429. Structure annealed in 27 s, f = 16.1072. Structure annealed in 26 s, f = 0.616834. Structure annealed in 27 s, f = 1.53973. Structure annealed in 26 s, f = 0.154913. Structure annealed in 26 s, f = 0.809316. Structure annealed in 27 s, f = 128.842. Structure annealed in 26 s, f = 0.173382. Structure annealed in 26 s, f = 1.46893. Structure annealed in 26 s, f = 0.793503. Structure annealed in 26 s, f = 0.611563. Structure annealed in 26 s, f = 1.09626. Structure annealed in 26 s, f = 0.127947. Structure annealed in 26 s, f = 0.317889. Structure annealed in 26 s, f = 0.572504. Structure annealed in 27 s, f = 129.756. Structure annealed in 27 s, f = 1.43744. Structure annealed in 26 s, f = 0.417178. Structure annealed in 26 s, f = 0.513250. Structure annealed in 26 s, f = 7.191756E-02. Structure annealed in 26 s, f = 0.221756. Structure annealed in 27 s, f = 0.162140. Structure annealed in 27 s, f = 0.980362. Structure annealed in 27 s, f = 1.25886. Structure annealed in 26 s, f = 0.110951. Structure annealed in 26 s, f = 0.643647. Structure annealed in 27 s, f = 0.749343. Structure annealed in 27 s, f = 0.314315. Structure annealed in 26 s, f = 0.533600. Structure annealed in 26 s, f = 0.510955. Structure annealed in 27 s, f = 0.241389. Structure annealed in 27 s, f = 0.341687. Structure annealed in 26 s, f = 0.307407. Structure annealed in 26 s, f = 1.21106. Structure annealed in 26 s, f = 0.565452. Structure annealed in 26 s, f = 0.376289. Structure annealed in 27 s, f = 0.257172. Structure annealed in 26 s, f = 0.667186. Structure annealed in 26 s, f = 9.540694E-02. Structure annealed in 26 s, f = 0.360229. Structure annealed in 26 s, f = 0.129362. Structure annealed in 26 s, f = 1.11215. 100 structures finished in 59 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.73E-02 4 0.0007 0.03 0 0.6 0.10 0 0.0169 0.16 2 6.80E-02 6 0.0010 0.05 0 0.6 0.12 0 0.0157 0.14 3 7.19E-02 5 0.0013 0.08 0 0.7 0.11 0 0.0125 0.15 4 7.77E-02 4 0.0013 0.09 0 0.8 0.11 0 0.0337 0.29 5 7.90E-02 8 0.0015 0.09 0 0.8 0.11 0 0.0238 0.23 6 9.54E-02 6 0.0015 0.08 0 0.8 0.13 0 0.0197 0.14 7 0.11 12 0.0019 0.09 0 1.0 0.11 0 0.0583 0.67 8 0.11 14 0.0022 0.12 0 0.9 0.11 0 0.0117 0.13 9 0.12 10 0.0019 0.09 0 1.0 0.13 0 0.0582 0.70 10 0.13 4 0.0008 0.04 0 0.9 0.16 0 0.0165 0.18 11 0.13 10 0.0020 0.09 0 1.2 0.15 0 0.0423 0.32 12 0.13 5 0.0028 0.23 0 0.8 0.11 0 0.0202 0.18 13 0.13 10 0.0023 0.14 0 0.9 0.14 0 0.0201 0.19 14 0.13 13 0.0020 0.09 0 1.1 0.14 0 0.0412 0.48 15 0.14 5 0.0016 0.13 0 1.1 0.16 0 0.0129 0.13 16 0.15 18 0.0018 0.07 0 1.5 0.12 0 0.0390 0.47 17 0.16 9 0.0025 0.14 0 1.1 0.17 0 0.0167 0.16 18 0.16 13 0.0025 0.15 0 1.3 0.14 0 0.0313 0.27 19 0.17 12 0.0025 0.13 0 1.3 0.15 0 0.0482 0.57 20 0.17 12 0.0028 0.18 0 1.4 0.15 0 0.0496 0.42 Ave 0.12 9 0.0018 0.11 0 1.0 0.13 0 0.0294 0.30 +/- 3.48E-02 4 0.0006 0.05 0 0.2 0.02 0 0.0153 0.18 Min 5.73E-02 4 0.0007 0.03 0 0.6 0.10 0 0.0117 0.13 Max 0.17 18 0.0028 0.23 0 1.5 0.17 0 0.0583 0.70 Cut 0.02 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 82 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 3441 upper limits, 3441 assignments. Chemical shift list "noec_sw.prot" read, 1226 chemical shifts. Peak list "nnoeabs.peaks" read, 2000 peaks, 1611 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 15 GLU HB2 HB3 1.2781 20 -------------------- as input 16 GLN HB2 HB3 0.6713 20 -------------------- as input 18 VAL QG1 QG2 37.2296 20 -------------------- as input 21 LEU HB2 HB3 1.2020 20 -------------------- as input 21 LEU QD1 QD2 26.1408 20 -------------------- as input 22 ILE HG12 HG13 1.4490 20 ******************** swapped 24 LEU QD1 QD2 6.3965 20 -------------------- as input 25 GLY HA2 HA3 0.6138 20 -------------------- as input 26 VAL QG1 QG2 39.0749 20 -------------------- as input 27 LEU HB2 HB3 2.9686 20 ******************** swapped 27 LEU QD1 QD2 27.5482 20 -------------------- as input 28 GLU HB2 HB3 2.3638 20 -------------------- as input 28 GLU HG2 HG3 1.6568 20 ******************** swapped 30 PRO HB2 HB3 0.5493 20 ******************** swapped 30 PRO HG2 HG3 0.6335 20 -------------------- as input 30 PRO HD2 HD3 0.4699 20 ******************** swapped 37 PRO HB2 HB3 1.3030 20 -------------------- as input 37 PRO HG2 HG3 0.4614 20 -------------------- as input 38 GLU HB2 HB3 1.1373 20 ******************** swapped 38 GLU HG2 HG3 5.9799 20 -------------------- as input 41 LEU HB2 HB3 2.4210 20 -------------------- as input 41 LEU QD1 QD2 24.4334 20 -------------------- as input 42 GLN HB2 HB3 0.9778 20 -------------------- as input 42 GLN HG2 HG3 0.7322 20 -------------------- as input 42 GLN HE21 HE22 0.6545 20 -------------------- as input 45 LEU HB2 HB3 2.2056 20 -------------------- as input 45 LEU QD1 QD2 20.2662 20 -------------------- as input 46 LYS HB2 HB3 0.4470 20 -------------------- as input 46 LYS HG2 HG3 0.2610 20 -------------------- as input 46 LYS HD2 HD3 0.4697 20 -------------------- as input 48 GLY HA2 HA3 1.2362 20 -------------------- as input 49 VAL QG1 QG2 46.9792 20 -------------------- as input 50 VAL QG1 QG2 10.0580 20 -------------------- as input 51 LEU QD1 QD2 17.6376 20 -------------------- as input 52 CYS HB2 HB3 0.3496 20 ******************** swapped 53 ARG HD2 HD3 0.2455 20 ******************** swapped 54 LEU QD1 QD2 27.5394 20 -------------------- as input 55 LEU HB2 HB3 0.2768 20 ******************** swapped 55 LEU QD1 QD2 9.3395 20 -------------------- as input 56 GLU HB2 HB3 0.2411 20 -------------------- as input 58 LEU HB2 HB3 0.7925 20 -------------------- as input 58 LEU QD1 QD2 10.3759 20 -------------------- as input 59 LEU HB2 HB3 0.3070 20 -------------------- as input 59 LEU QD1 QD2 11.7672 20 -------------------- as input 63 ILE HG12 HG13 0.2355 20 ******************** swapped 64 GLU HB2 HB3 1.2171 20 -------------------- as input 64 GLU HG2 HG3 0.2554 20 ******************** swapped 66 VAL QG1 QG2 25.5405 20 -------------------- as input 67 TYR HB2 HB3 1.4701 20 -------------------- as input 68 PRO HB2 HB3 0.5877 20 ******************** swapped 68 PRO HG2 HG3 1.1113 20 -------------------- as input 68 PRO HD2 HD3 0.7845 20 -------------------- as input 70 PRO HB2 HB3 1.2615 20 -------------------- as input 70 PRO HG2 HG3 0.7085 20 ******************** swapped 70 PRO HD2 HD3 0.6975 20 ******************** swapped 75 GLU HB2 HB3 0.5288 20 -------------------- as input 77 LEU HB2 HB3 1.3408 20 ******************** swapped 77 LEU QD1 QD2 37.6479 20 -------------------- as input 79 ASN HD21 HD22 1.1904 20 -------------------- as input 80 ILE HG12 HG13 0.5778 20 ******************** swapped 83 PHE HB2 HB3 0.8097 20 ******************** swapped 84 LEU HB2 HB3 0.5485 20 -------------------- as input 84 LEU QD1 QD2 29.0939 20 -------------------- as input 87 CYS HB2 HB3 3.8835 20 ******************** swapped 90 SER HB2 HB3 1.1709 20 ******************** swapped 91 LEU HB2 HB3 1.4805 20 -------------------- as input 91 LEU QD1 QD2 8.7572 20 -------------------- as input 93 LEU QD1 QD2 11.1143 20 -------------------- as input 96 PHE HB2 HB3 0.6631 20 -------------------- as input 99 ASN HB2 HB3 0.4291 20 -------------------- as input 99 ASN HD21 HD22 0.2074 20 -------------------- as input 101 LEU QD1 QD2 35.0719 20 -------------------- as input 102 TYR HB2 HB3 0.9136 20 -------------------- as input 103 GLN HB2 HB3 0.2825 20 ******************** swapped 103 GLN HG2 HG3 1.0513 20 ******************** swapped 103 GLN HE21 HE22 0.3909 20 -------------------- as input 105 GLN HG2 HG3 1.2037 20 -------------------- as input 106 ASN HB2 HB3 2.1498 20 ******************** swapped 106 ASN HD21 HD22 0.9380 20 ******************** swapped 107 PHE HB2 HB3 0.7300 20 -------------------- as input 108 ASN HD21 HD22 0.5620 20 -------------------- as input 109 LYS HB2 HB3 0.5040 20 ******************** swapped 110 VAL QG1 QG2 26.2576 20 -------------------- as input 111 LEU HB2 HB3 5.1897 20 ******************** swapped 111 LEU QD1 QD2 5.5512 20 -------------------- as input 113 SER HB2 HB3 1.3618 20 ******************** swapped 114 LEU HB2 HB3 2.0488 20 -------------------- as input 114 LEU QD1 QD2 14.3514 20 -------------------- as input 115 VAL QG1 QG2 51.5477 20 -------------------- as input 117 LEU HB2 HB3 0.5333 20 -------------------- as input 117 LEU QD1 QD2 13.5973 20 -------------------- as input 118 ASN HB2 HB3 0.2987 20 -------------------- as input 118 ASN HD21 HD22 1.3572 20 -------------------- as input 119 LYS HB2 HB3 1.8538 20 -------------------- as input 119 LYS HD2 HD3 3.1588 20 -------------------- as input 120 VAL QG1 QG2 14.1442 20 -------------------- as input 124 ILE HG12 HG13 1.5441 20 ******************** swapped 126 LEU HB2 HB3 0.4275 20 -------------------- as input 126 LEU QD1 QD2 0.6468 20 -------------------- as input 99 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1226 chemical shifts. Macro file "finalstereo.cya" written, 99 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 40 - HZ PHE 40 3.96 4.26 4.26 Upper QD PHE 96 - HZ PHE 96 3.93 4.26 4.26 Upper QD PHE 107 - HZ PHE 107 3.84 4.26 4.26 Number of modified restraints: 3540 Distance restraint file "final.upl" written, 3540 upper limits, 3540 assignments. Distance bounds: All : 3540 100.0% Intraresidue, |i-j|=0 : 804 22.7% Sequential, |i-j|=1 : 820 23.2% Short-range, |i-j|<=1 : 1624 45.9% Medium-range, 1<|i-j|<5: 867 24.5% Long-range, |i-j|>=5 : 1049 29.6% Limit -2.99 A : 74 2.1% Limit 3.00-3.99 A : 1149 32.5% Limit 4.00-4.99 A : 1523 43.0% Limit 5.00-5.99 A : 692 19.5% Limit 6.00- A : 102 2.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "../noe.seq" read, 126 residues. 99 stereospecific assignments defined. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 27 s, f = 0.466537. Structure annealed in 27 s, f = 0.180454. Structure annealed in 27 s, f = 0.126971. Structure annealed in 27 s, f = 0.208908. Structure annealed in 27 s, f = 6.270007E-02. Structure annealed in 27 s, f = 0.192861. Structure annealed in 27 s, f = 2.82260. Structure annealed in 27 s, f = 7.578300E-02. Structure annealed in 27 s, f = 127.208. Structure annealed in 27 s, f = 4.508283E-02. Structure annealed in 28 s, f = 4.744457E-02. Structure annealed in 27 s, f = 3.24406. Structure annealed in 27 s, f = 1.34954. Structure annealed in 27 s, f = 127.065. Structure annealed in 27 s, f = 0.120699. Structure annealed in 27 s, f = 1.60198. Structure annealed in 27 s, f = 3.30393. Structure annealed in 27 s, f = 0.112313. Structure annealed in 27 s, f = 5.921319E-02. Structure annealed in 27 s, f = 0.102031. Structure annealed in 28 s, f = 127.223. Structure annealed in 27 s, f = 6.134411E-02. Structure annealed in 27 s, f = 0.217098. Structure annealed in 27 s, f = 8.829089E-02. Structure annealed in 27 s, f = 0.240380. Structure annealed in 27 s, f = 5.190844E-02. Structure annealed in 27 s, f = 0.180628. Structure annealed in 27 s, f = 5.458944E-02. Structure annealed in 27 s, f = 7.688492E-02. Structure annealed in 27 s, f = 0.159691. Structure annealed in 27 s, f = 0.192117. Structure annealed in 27 s, f = 3.15975. Structure annealed in 27 s, f = 0.277418. Structure annealed in 27 s, f = 0.247305. Structure annealed in 27 s, f = 0.179755. Structure annealed in 27 s, f = 8.215927E-02. Structure annealed in 27 s, f = 7.712874E-02. Structure annealed in 27 s, f = 0.629508. Structure annealed in 27 s, f = 0.235061. Structure annealed in 27 s, f = 127.272. Structure annealed in 27 s, f = 3.65548. Structure annealed in 27 s, f = 9.431071E-02. Structure annealed in 27 s, f = 6.274848E-02. Structure annealed in 27 s, f = 0.271027. Structure annealed in 27 s, f = 0.177399. Structure annealed in 27 s, f = 6.846676E-02. Structure annealed in 27 s, f = 4.786716E-02. Structure annealed in 27 s, f = 4.376732E-02. Structure annealed in 27 s, f = 7.813349E-02. Structure annealed in 27 s, f = 5.743620E-02. Structure annealed in 27 s, f = 127.238. Structure annealed in 27 s, f = 0.128676. Structure annealed in 27 s, f = 7.274203E-02. Structure annealed in 27 s, f = 0.217746. Structure annealed in 27 s, f = 0.184949. Structure annealed in 27 s, f = 7.549439E-02. Structure annealed in 27 s, f = 3.11094. Structure annealed in 27 s, f = 0.216921. Structure annealed in 26 s, f = 0.194490. Structure annealed in 27 s, f = 7.647049E-02. Structure annealed in 27 s, f = 0.127780. Structure annealed in 27 s, f = 5.71057. Structure annealed in 27 s, f = 0.381556. Structure annealed in 27 s, f = 0.107643. Structure annealed in 27 s, f = 7.519467E-02. Structure annealed in 28 s, f = 127.721. Structure annealed in 27 s, f = 6.416389E-02. Structure annealed in 27 s, f = 127.092. Structure annealed in 27 s, f = 127.133. Structure annealed in 27 s, f = 7.897085E-02. Structure annealed in 27 s, f = 0.313601. Structure annealed in 27 s, f = 0.717492. Structure annealed in 28 s, f = 127.424. Structure annealed in 27 s, f = 0.768898. Structure annealed in 27 s, f = 0.185430. Structure annealed in 27 s, f = 0.399930. Structure annealed in 27 s, f = 9.616521E-02. Structure annealed in 27 s, f = 3.20797. Structure annealed in 28 s, f = 9.820134E-02. Structure annealed in 27 s, f = 8.067672E-02. Structure annealed in 27 s, f = 0.104838. Structure annealed in 27 s, f = 8.405119E-02. Structure annealed in 27 s, f = 4.454755E-02. Structure annealed in 27 s, f = 0.293342. Structure annealed in 27 s, f = 0.101329. Structure annealed in 27 s, f = 7.967413E-02. Structure annealed in 27 s, f = 2.93117. Structure annealed in 27 s, f = 6.314515E-02. Structure annealed in 27 s, f = 0.476637. Structure annealed in 27 s, f = 15.7260. Structure annealed in 27 s, f = 0.178952. Structure annealed in 27 s, f = 8.139215E-02. Structure annealed in 27 s, f = 3.11890. Structure annealed in 27 s, f = 0.117227. Structure annealed in 27 s, f = 0.334909. Structure annealed in 27 s, f = 127.360. 100 structures finished in 60 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.38E-02 1 0.0005 0.03 0 0.5 0.09 0 0.0164 0.14 2 4.46E-02 1 0.0004 0.03 0 0.5 0.09 0 0.0127 0.13 3 4.51E-02 2 0.0005 0.03 0 0.5 0.09 0 0.0134 0.14 4 4.74E-02 2 0.0005 0.03 0 0.5 0.10 0 0.0132 0.14 5 4.79E-02 2 0.0005 0.03 0 0.5 0.10 0 0.0152 0.13 6 5.19E-02 3 0.0006 0.03 0 0.6 0.10 0 0.0123 0.14 7 5.46E-02 3 0.0006 0.03 0 0.6 0.10 0 0.0269 0.24 8 5.74E-02 4 0.0007 0.04 0 0.6 0.11 0 0.0119 0.13 9 5.92E-02 3 0.0007 0.03 0 0.7 0.11 0 0.0201 0.16 10 6.14E-02 3 0.0007 0.03 0 0.7 0.10 0 0.0337 0.38 11 6.27E-02 7 0.0010 0.05 0 0.7 0.11 0 0.0190 0.17 12 6.28E-02 3 0.0009 0.06 0 0.7 0.10 0 0.0171 0.15 13 6.31E-02 4 0.0008 0.04 0 0.7 0.10 0 0.0292 0.31 14 6.42E-02 4 0.0008 0.03 0 0.8 0.11 0 0.0152 0.16 15 6.85E-02 4 0.0010 0.07 0 0.8 0.10 0 0.0229 0.23 16 7.27E-02 4 0.0008 0.03 0 0.8 0.13 0 0.0130 0.13 17 7.52E-02 4 0.0009 0.04 0 0.8 0.12 0 0.0215 0.20 18 7.55E-02 4 0.0007 0.04 0 0.8 0.10 0 0.0531 0.63 19 7.58E-02 8 0.0016 0.09 0 0.7 0.11 0 0.0115 0.12 20 7.65E-02 4 0.0007 0.04 0 0.8 0.10 0 0.0563 0.67 Ave 6.05E-02 4 0.0007 0.04 0 0.7 0.10 0 0.0217 0.22 +/- 1.09E-02 2 0.0003 0.01 0 0.1 0.01 0 0.0125 0.16 Min 4.38E-02 1 0.0004 0.03 0 0.5 0.09 0 0.0115 0.12 Max 7.65E-02 8 0.0016 0.09 0 0.8 0.13 0 0.0563 0.67 Cut 0.02 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 95 15 0 0 2 93 17 0 0 3 92 18 0 0 4 95 15 0 0 5 100 10 0 0 6 94 16 0 0 7 91 19 0 0 8 99 11 0 0 9 97 13 0 0 10 94 16 0 0 11 95 15 0 0 12 92 18 0 0 13 94 16 0 0 14 92 18 0 0 15 95 15 0 0 16 98 12 0 0 17 96 14 0 0 18 93 17 0 0 19 97 13 0 0 20 94 16 0 0 all 86.2% 13.8% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 70 s Total computation time: 893 s *** ERROR: Illegal command "~".