======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HD2 HE1 HIS 4 HD2 HE1 HIS 5 H HD2 HE1 HIS 6 H HD2 HE1 HIS 7 H HD2 HE1 HIS 8 H HD2 HE1 SER 9 H HIS 10 H HE1 ASN 13 H GLY 14 H ALA 15 H ALA 16 H GLY 17 H THR 18 H LYS 19 H VAL 20 H LEU 22 H THR 25 H LYS 26 H GLN 27 H ALA 28 H SER 33 H ALA 34 H ASP 35 H LYS 36 H ILE 37 H SER 38 H LYS 39 H CYS 45 HG LEU 53 H ASN 59 H SER 60 H GLN 61 H LEU 62 H VAL 63 H ASP 64 H THR 65 H HIS 67 H HE1 CYS 73 HG TYR 76 H VAL 77 H ASP 78 H CYS 79 H HG GLN 82 H THR 83 H LYS 86 H PHE 87 H HZ PHE 89 H GLN 104 H SER 106 H SER 107 H ALA 108 H ALA 109 H GLY 111 H VAL 112 H GLY 114 H THR 115 H ASN 116 H VAL 118 H LEU 119 H ASN 120 H CYS 125 HG ARG 135 H 84 missing chemical shifts, completeness 88.6%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1851 0.000 0.000 0.295 0.007 1 0.030 2 2362 0.000 0.000 0.118 0.002 1 0.020 3 2362 0.000 0.001 2.628 0.054 1 0.400 Atom Residue Shift Median Deviation Peaks N ARG 84 120.079 120.079 2.628 20 H ARG 84 8.993 8.997 0.118 24 HB3 LEU 123 1.859 1.875 0.295 3 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 11202 2 -0.118 H ARG 84 11202 3 2.628 N ARG 84 11570 1 -0.295 HB3 LEU 123 3 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4247 0.000 0.000 0.016 0.001 0 0.030 2 6026 0.000 0.000 0.016 0.001 0 0.020 3 6026 0.000 0.000 0.001 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 : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atom Shift Dev Mean +/- Minimum Maximum CA PRO 81 40.662 16.20 62.85 1.37 59.50 66.30 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3533 0.000 0.000 0.118 0.003 3 0.030 2 5601 0.000 0.000 0.195 0.008 16 0.020 3 5601 0.000 0.000 0.173 0.007 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 PRO 81 2.139 2.252 0.195 19 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11257 2 0.113 HB2 PRO 81 11258 1 0.118 HB2 PRO 81 11259 1 0.111 HB2 PRO 81 11259 2 0.113 HB2 PRO 81 11260 2 0.113 HB2 PRO 81 11261 2 0.113 HB2 PRO 81 11264 2 0.113 HB2 PRO 81 11265 2 0.113 HB2 PRO 81 11266 2 0.113 HB2 PRO 81 11270 1 0.111 HB2 PRO 81 11270 2 -0.195 HB2 PRO 81 11272 2 0.113 HB2 PRO 81 11274 2 -0.195 HB2 PRO 81 11275 2 -0.195 HB2 PRO 81 11276 2 -0.195 HB2 PRO 81 11277 2 -0.195 HB2 PRO 81 11278 2 -0.195 HB2 PRO 81 11279 2 -0.195 HB2 PRO 81 11281 2 0.113 HB2 PRO 81 19 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Deviation of 0.479 ppm in atom CB GLN 82 CB CG CB-CG Ptrans Pcis Result PRO 56: 29.23 27.58 1.66 1.000 0.000 trans PRO 58: 32.16 27.78 4.38 1.000 0.000 trans PRO 81: 32.59 27.30 5.29 0.997 0.003 trans PRO 117: 32.10 27.30 4.80 0.999 0.001 trans =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle1.upl" read, 4043 upper limits, 12730 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12105 upper limits added, 390/315 at lower/upper bound, average 4.11 A. 5261 duplicate distance restraints deleted. 2254 of 6844 distance restraints, 4111 of 14196 assignments selected. 2220 restraints: 0 unchanged, 2220 combined, 0 deleted. 6810 of 6810 distance restraints, 18183 of 18183 assignments selected. 1485 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5325 upper limits, 15128 assignments. Distance bounds: All : 5325 100.0% Intraresidue, |i-j|=0 : 1102 20.7% Sequential, |i-j|=1 : 1329 25.0% Short-range, |i-j|<=1 : 2431 45.7% Medium-range, 1<|i-j|<5: 1640 30.8% Long-range, |i-j|>=5 : 1254 23.5% Limit -2.99 A : 427 8.0% Limit 3.00-3.99 A : 2456 46.1% Limit 4.00-4.99 A : 1829 34.3% Limit 5.00-5.99 A : 452 8.5% Limit 6.00- A : 159 3.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. Distance restraint file "cycle2.upl" read, 5325 upper limits, 15128 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 38 s, f = 110.423. Structure annealed in 35 s, f = 108.084. Structure annealed in 38 s, f = 112.007. Structure annealed in 38 s, f = 114.015. Structure annealed in 38 s, f = 111.133. Structure annealed in 39 s, f = 114.706. Structure annealed in 39 s, f = 118.160. Structure annealed in 39 s, f = 121.047. Structure annealed in 39 s, f = 112.966. Structure annealed in 39 s, f = 116.438. Structure annealed in 39 s, f = 115.531. Structure annealed in 39 s, f = 111.068. Structure annealed in 39 s, f = 116.873. Structure annealed in 39 s, f = 115.574. Structure annealed in 39 s, f = 106.874. Structure annealed in 39 s, f = 112.364. Structure annealed in 38 s, f = 117.771. Structure annealed in 38 s, f = 110.992. Structure annealed in 39 s, f = 109.169. Structure annealed in 39 s, f = 130.711. Structure annealed in 39 s, f = 113.761. Structure annealed in 39 s, f = 114.359. Structure annealed in 38 s, f = 110.215. Structure annealed in 39 s, f = 118.875. Structure annealed in 39 s, f = 116.835. Structure annealed in 39 s, f = 115.283. Structure annealed in 39 s, f = 115.321. Structure annealed in 39 s, f = 113.699. Structure annealed in 39 s, f = 116.543. Structure annealed in 39 s, f = 123.188. Structure annealed in 39 s, f = 116.313. Structure annealed in 39 s, f = 119.797. Structure annealed in 39 s, f = 112.406. Structure annealed in 39 s, f = 112.066. Structure annealed in 38 s, f = 113.840. Structure annealed in 39 s, f = 112.151. Structure annealed in 39 s, f = 109.476. Structure annealed in 39 s, f = 119.358. Structure annealed in 38 s, f = 116.286. Structure annealed in 38 s, f = 108.986. Structure annealed in 39 s, f = 119.148. Structure annealed in 39 s, f = 111.219. Structure annealed in 39 s, f = 117.253. Structure annealed in 39 s, f = 108.795. Structure annealed in 39 s, f = 108.319. Structure annealed in 39 s, f = 115.348. Structure annealed in 39 s, f = 109.283. Structure annealed in 39 s, f = 111.712. Structure annealed in 39 s, f = 115.419. Structure annealed in 39 s, f = 113.291. Structure annealed in 39 s, f = 117.674. Structure annealed in 38 s, f = 113.480. Structure annealed in 39 s, f = 115.051. Structure annealed in 39 s, f = 118.035. Structure annealed in 38 s, f = 112.486. Structure annealed in 38 s, f = 112.884. Structure annealed in 38 s, f = 114.360. Structure annealed in 39 s, f = 118.484. Structure annealed in 38 s, f = 112.750. Structure annealed in 38 s, f = 117.831. Structure annealed in 38 s, f = 113.734. Structure annealed in 36 s, f = 111.921. Structure annealed in 39 s, f = 113.076. Structure annealed in 38 s, f = 119.682. Structure annealed in 39 s, f = 114.876. Structure annealed in 38 s, f = 115.029. Structure annealed in 38 s, f = 112.735. Structure annealed in 36 s, f = 112.738. Structure annealed in 39 s, f = 112.213. Structure annealed in 38 s, f = 111.965. Structure annealed in 38 s, f = 111.895. Structure annealed in 36 s, f = 110.873. Structure annealed in 38 s, f = 113.493. Structure annealed in 39 s, f = 110.711. Structure annealed in 36 s, f = 115.913. Structure annealed in 39 s, f = 119.862. Structure annealed in 35 s, f = 112.000. Structure annealed in 39 s, f = 120.702. Structure annealed in 37 s, f = 113.332. Structure annealed in 38 s, f = 109.864. Structure annealed in 36 s, f = 110.982. Structure annealed in 36 s, f = 114.779. Structure annealed in 39 s, f = 108.517. Structure annealed in 38 s, f = 119.180. Structure annealed in 38 s, f = 112.503. Structure annealed in 36 s, f = 110.368. Structure annealed in 39 s, f = 117.918. Structure annealed in 38 s, f = 117.868. Structure annealed in 39 s, f = 112.056. Structure annealed in 36 s, f = 122.695. Structure annealed in 36 s, f = 114.389. Structure annealed in 38 s, f = 114.670. Structure annealed in 39 s, f = 113.506. Structure annealed in 38 s, f = 113.865. Structure annealed in 38 s, f = 118.954. Structure annealed in 38 s, f = 114.177. Structure annealed in 39 s, f = 112.208. Structure annealed in 36 s, f = 115.950. Structure annealed in 38 s, f = 110.980. 100 structures finished in 82 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 106.87 18 0.0512 1.74 46 45.6 0.41 11 3.2857 26.12 2 108.08 17 0.0520 1.64 45 43.1 0.47 17 2.8184 14.30 3 108.32 18 0.0513 1.57 46 48.1 0.37 15 3.4500 19.99 4 108.52 19 0.0524 1.73 36 39.7 0.43 17 3.0355 21.81 5 108.79 19 0.0518 1.72 45 46.4 0.39 17 3.1505 20.17 6 108.99 19 0.0523 1.52 38 42.6 0.48 11 2.6056 13.85 7 109.17 18 0.0523 1.53 36 43.8 0.43 12 2.6605 14.47 8 109.28 20 0.0516 1.73 42 48.7 0.47 15 3.1016 22.56 9 109.48 21 0.0519 1.63 53 47.5 0.59 10 2.4904 12.81 10 109.86 16 0.0523 1.73 41 43.6 0.41 18 3.2512 19.62 11 110.21 19 0.0525 1.53 41 43.7 0.44 10 2.5853 19.20 12 110.37 16 0.0524 1.72 38 45.3 0.39 11 2.8633 18.18 13 110.42 21 0.0521 1.48 48 48.6 0.44 13 2.4433 9.86 14 110.71 23 0.0528 1.49 40 43.2 0.47 11 2.0873 7.91 15 110.87 20 0.0525 1.62 46 45.2 0.59 14 2.4786 12.70 16 110.98 14 0.0524 1.74 44 43.9 0.42 16 3.4049 27.12 17 110.98 20 0.0526 1.51 39 44.0 0.44 16 2.7245 18.40 18 110.99 18 0.0529 1.61 41 45.5 0.46 10 2.1912 12.72 19 111.07 20 0.0525 1.70 43 45.3 0.47 14 2.8144 14.90 20 111.13 18 0.0520 1.63 50 48.4 0.45 16 3.3887 20.82 Ave 109.76 19 0.0522 1.63 43 45.1 0.45 14 2.8415 17.38 +/- 1.19 2 0.0004 0.09 4 2.3 0.05 3 0.3955 5.01 Min 106.87 14 0.0512 1.48 36 39.7 0.37 10 2.0873 7.91 Max 111.13 23 0.0529 1.74 53 48.7 0.59 18 3.4500 27.12 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 513 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle2.upl" read, 5325 upper limits, 15128 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11997 upper limits added, 390/311 at lower/upper bound, average 4.10 A. 5792 duplicate distance restraints deleted. 1304 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4901 upper limits, 8885 assignments. Distance bounds: All : 4901 100.0% Intraresidue, |i-j|=0 : 1114 22.7% Sequential, |i-j|=1 : 1245 25.4% Short-range, |i-j|<=1 : 2359 48.1% Medium-range, 1<|i-j|<5: 1421 29.0% Long-range, |i-j|>=5 : 1121 22.9% Limit -2.99 A : 374 7.6% Limit 3.00-3.99 A : 1652 33.7% Limit 4.00-4.99 A : 1708 34.9% Limit 5.00-5.99 A : 820 16.7% Limit 6.00- A : 344 7.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle3.upl" read, 4901 upper limits, 8885 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 28 s, f = 187.317. Structure annealed in 28 s, f = 209.942. Structure annealed in 27 s, f = 194.481. Structure annealed in 27 s, f = 194.401. Structure annealed in 28 s, f = 181.890. Structure annealed in 28 s, f = 187.869. Structure annealed in 27 s, f = 182.266. Structure annealed in 27 s, f = 182.369. Structure annealed in 28 s, f = 188.707. Structure annealed in 27 s, f = 210.181. Structure annealed in 27 s, f = 190.041. Structure annealed in 27 s, f = 191.940. Structure annealed in 28 s, f = 183.064. Structure annealed in 27 s, f = 192.108. Structure annealed in 28 s, f = 193.577. Structure annealed in 27 s, f = 178.903. Structure annealed in 27 s, f = 199.064. Structure annealed in 27 s, f = 184.370. Structure annealed in 28 s, f = 183.589. Structure annealed in 28 s, f = 192.017. Structure annealed in 28 s, f = 185.738. Structure annealed in 28 s, f = 199.514. Structure annealed in 27 s, f = 354.180. Structure annealed in 28 s, f = 195.831. Structure annealed in 27 s, f = 190.735. Structure annealed in 27 s, f = 203.864. Structure annealed in 27 s, f = 197.795. Structure annealed in 28 s, f = 204.427. Structure annealed in 27 s, f = 185.530. Structure annealed in 27 s, f = 186.605. Structure annealed in 28 s, f = 196.400. Structure annealed in 28 s, f = 180.083. Structure annealed in 27 s, f = 184.359. Structure annealed in 27 s, f = 188.834. Structure annealed in 28 s, f = 192.951. Structure annealed in 28 s, f = 182.603. Structure annealed in 28 s, f = 186.633. Structure annealed in 28 s, f = 187.685. Structure annealed in 27 s, f = 180.162. Structure annealed in 28 s, f = 197.511. Structure annealed in 27 s, f = 182.876. Structure annealed in 27 s, f = 185.136. Structure annealed in 27 s, f = 182.604. Structure annealed in 27 s, f = 194.084. Structure annealed in 28 s, f = 238.391. Structure annealed in 27 s, f = 176.660. Structure annealed in 27 s, f = 179.667. Structure annealed in 28 s, f = 198.290. Structure annealed in 27 s, f = 191.717. Structure annealed in 27 s, f = 176.997. Structure annealed in 28 s, f = 199.059. Structure annealed in 27 s, f = 185.711. Structure annealed in 27 s, f = 213.701. Structure annealed in 27 s, f = 212.667. Structure annealed in 28 s, f = 217.937. Structure annealed in 28 s, f = 289.559. Structure annealed in 27 s, f = 183.704. Structure annealed in 27 s, f = 196.888. Structure annealed in 27 s, f = 206.576. Structure annealed in 27 s, f = 187.271. Structure annealed in 27 s, f = 212.697. Structure annealed in 27 s, f = 213.735. Structure annealed in 28 s, f = 197.890. Structure annealed in 28 s, f = 203.465. Structure annealed in 27 s, f = 208.516. Structure annealed in 28 s, f = 188.497. Structure annealed in 27 s, f = 178.508. Structure annealed in 27 s, f = 194.058. Structure annealed in 27 s, f = 183.534. Structure annealed in 28 s, f = 225.018. Structure annealed in 27 s, f = 193.851. Structure annealed in 27 s, f = 190.477. Structure annealed in 28 s, f = 183.016. Structure annealed in 27 s, f = 188.329. Structure annealed in 27 s, f = 209.711. Structure annealed in 27 s, f = 190.992. Structure annealed in 28 s, f = 206.863. Structure annealed in 28 s, f = 201.065. Structure annealed in 28 s, f = 198.961. Structure annealed in 27 s, f = 197.456. Structure annealed in 27 s, f = 189.888. Structure annealed in 26 s, f = 186.827. Structure annealed in 27 s, f = 189.985. Structure annealed in 27 s, f = 183.330. Structure annealed in 27 s, f = 181.130. Structure annealed in 27 s, f = 211.081. Structure annealed in 27 s, f = 189.195. Structure annealed in 28 s, f = 221.145. Structure annealed in 27 s, f = 196.382. Structure annealed in 27 s, f = 183.606. Structure annealed in 27 s, f = 211.337. Structure annealed in 28 s, f = 248.434. Structure annealed in 27 s, f = 192.451. Structure annealed in 27 s, f = 187.810. Structure annealed in 27 s, f = 210.564. Structure annealed in 28 s, f = 205.706. Structure annealed in 28 s, f = 183.773. Structure annealed in 27 s, f = 182.215. Structure annealed in 27 s, f = 217.010. Structure annealed in 27 s, f = 181.027. 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 1 176.66 115 0.0892 1.51 103 72.5 0.55 24 4.6985 28.82 2 176.99 125 0.0911 1.53 80 64.2 0.48 16 3.8008 22.15 3 178.49 117 0.0910 1.47 89 68.1 0.48 20 3.6309 16.80 4 178.90 129 0.0917 1.75 88 69.0 0.44 16 3.5278 21.51 5 179.67 118 0.0905 1.41 99 71.7 0.50 18 4.1605 24.18 6 180.08 117 0.0907 1.49 115 71.9 0.54 20 4.1811 25.62 7 181.03 127 0.0920 1.73 94 69.1 0.47 16 3.3669 23.63 8 181.88 125 0.0913 1.58 104 72.1 0.53 21 3.9578 21.77 9 181.89 128 0.0911 1.62 106 75.2 0.49 16 3.5755 20.25 10 182.21 132 0.0917 1.62 97 72.8 0.43 17 3.7462 17.99 11 182.25 126 0.0909 1.52 97 74.6 0.49 21 4.8155 29.01 12 182.27 130 0.0918 1.67 95 72.4 0.51 16 3.6099 22.45 13 182.60 131 0.0923 2.05 93 70.2 0.53 20 3.5534 18.18 14 182.60 133 0.0921 1.52 97 71.8 0.44 17 3.5652 19.89 15 182.88 123 0.0917 1.60 89 71.8 0.56 18 3.5762 17.74 16 183.02 136 0.0925 1.78 93 70.1 0.53 18 3.6596 18.20 17 183.33 133 0.0916 1.67 93 71.8 0.53 21 4.5944 29.96 18 183.40 137 0.0926 1.69 93 72.7 0.51 17 3.1825 14.65 19 183.59 134 0.0922 1.70 93 73.2 0.51 15 3.1170 15.11 20 183.70 131 0.0925 2.00 90 69.6 0.48 18 3.5723 16.11 Ave 181.37 127 0.0915 1.65 95 71.2 0.50 18 3.7946 21.20 +/- 2.12 6 0.0008 0.16 7 2.4 0.04 2 0.4601 4.48 Min 176.66 115 0.0892 1.41 80 64.2 0.43 15 3.1170 14.65 Max 183.70 137 0.0926 2.05 115 75.2 0.56 24 4.8155 29.96 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 396 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle3.upl" read, 4901 upper limits, 8885 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12011 upper limits added, 299/324 at lower/upper bound, average 4.19 A. 5994 duplicate distance restraints deleted. 1291 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4726 upper limits, 8200 assignments. Distance bounds: All : 4726 100.0% Intraresidue, |i-j|=0 : 1040 22.0% Sequential, |i-j|=1 : 1195 25.3% Short-range, |i-j|<=1 : 2235 47.3% Medium-range, 1<|i-j|<5: 1359 28.8% Long-range, |i-j|>=5 : 1132 24.0% Limit -2.99 A : 271 5.7% Limit 3.00-3.99 A : 1363 28.8% Limit 4.00-4.99 A : 1656 35.0% Limit 5.00-5.99 A : 1007 21.3% Limit 6.00- A : 427 9.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 25 s, f = 18.6394. Structure annealed in 25 s, f = 19.7143. Structure annealed in 25 s, f = 17.7034. Structure annealed in 25 s, f = 13.4527. Structure annealed in 25 s, f = 32.5727. Structure annealed in 25 s, f = 19.7368. Structure annealed in 25 s, f = 14.3613. Structure annealed in 25 s, f = 23.9121. Structure annealed in 25 s, f = 15.6404. Structure annealed in 25 s, f = 14.6339. Structure annealed in 25 s, f = 17.8558. Structure annealed in 25 s, f = 23.2514. Structure annealed in 25 s, f = 16.1127. Structure annealed in 25 s, f = 18.5158. Structure annealed in 26 s, f = 39.1988. Structure annealed in 25 s, f = 17.4336. Structure annealed in 25 s, f = 16.0550. Structure annealed in 25 s, f = 12.6204. Structure annealed in 25 s, f = 14.7783. Structure annealed in 25 s, f = 14.9664. Structure annealed in 25 s, f = 22.1189. Structure annealed in 25 s, f = 12.8529. Structure annealed in 25 s, f = 21.7946. Structure annealed in 25 s, f = 14.3459. Structure annealed in 25 s, f = 16.8582. Structure annealed in 25 s, f = 17.3201. Structure annealed in 25 s, f = 19.7146. Structure annealed in 25 s, f = 18.9140. Structure annealed in 25 s, f = 17.1713. Structure annealed in 25 s, f = 17.0348. Structure annealed in 25 s, f = 18.0281. Structure annealed in 26 s, f = 23.4897. Structure annealed in 25 s, f = 13.2388. Structure annealed in 25 s, f = 19.2691. Structure annealed in 25 s, f = 18.0241. Structure annealed in 25 s, f = 21.2661. Structure annealed in 25 s, f = 15.4648. Structure annealed in 25 s, f = 24.4316. Structure annealed in 25 s, f = 29.3821. Structure annealed in 25 s, f = 15.0586. Structure annealed in 25 s, f = 13.6272. Structure annealed in 25 s, f = 18.1740. Structure annealed in 25 s, f = 20.7626. Structure annealed in 25 s, f = 17.6877. Structure annealed in 25 s, f = 20.3367. Structure annealed in 25 s, f = 14.7279. Structure annealed in 25 s, f = 20.8817. Structure annealed in 25 s, f = 19.3332. Structure annealed in 25 s, f = 18.9969. Structure annealed in 25 s, f = 16.3009. Structure annealed in 25 s, f = 18.5014. Structure annealed in 25 s, f = 19.3227. Structure annealed in 25 s, f = 22.5754. Structure annealed in 25 s, f = 18.2979. Structure annealed in 25 s, f = 23.6618. Structure annealed in 25 s, f = 32.6560. Structure annealed in 25 s, f = 17.0173. Structure annealed in 25 s, f = 18.1518. Structure annealed in 25 s, f = 15.6402. Structure annealed in 25 s, f = 20.8228. Structure annealed in 25 s, f = 13.6447. Structure annealed in 25 s, f = 17.0371. Structure annealed in 25 s, f = 19.3012. Structure annealed in 25 s, f = 25.0365. Structure annealed in 25 s, f = 18.4377. Structure annealed in 25 s, f = 19.2173. Structure annealed in 25 s, f = 13.3417. Structure annealed in 25 s, f = 15.5020. Structure annealed in 25 s, f = 13.3250. Structure annealed in 25 s, f = 16.6009. Structure annealed in 25 s, f = 13.9174. Structure annealed in 25 s, f = 17.5155. Structure annealed in 25 s, f = 15.7882. Structure annealed in 25 s, f = 15.7636. Structure annealed in 25 s, f = 18.5301. Structure annealed in 25 s, f = 18.4948. Structure annealed in 25 s, f = 14.6325. Structure annealed in 25 s, f = 14.4911. Structure annealed in 25 s, f = 15.8549. Structure annealed in 25 s, f = 15.9697. Structure annealed in 25 s, f = 89.0404. Structure annealed in 25 s, f = 15.7975. Structure annealed in 25 s, f = 14.2626. Structure annealed in 25 s, f = 17.2736. Structure annealed in 25 s, f = 18.8230. Structure annealed in 25 s, f = 19.0336. Structure annealed in 25 s, f = 20.1036. Structure annealed in 25 s, f = 14.4201. Structure annealed in 25 s, f = 16.7463. Structure annealed in 25 s, f = 18.0757. Structure annealed in 25 s, f = 13.4493. Structure annealed in 25 s, f = 17.8296. Structure annealed in 25 s, f = 26.8156. Structure annealed in 25 s, f = 15.9294. Structure annealed in 25 s, f = 17.1839. Structure annealed in 25 s, f = 17.5338. Structure annealed in 25 s, f = 15.3234. Structure annealed in 25 s, f = 22.1879. 100 structures finished in 56 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.62 19 0.0205 0.82 11 21.9 0.31 6 1.7362 10.89 2 12.85 17 0.0218 0.80 10 21.1 0.31 4 1.5275 11.48 3 13.24 19 0.0219 0.85 15 20.6 0.31 5 1.7682 11.77 4 13.33 18 0.0219 0.96 11 20.5 0.37 5 1.6997 10.45 5 13.34 17 0.0216 1.12 14 21.2 0.33 5 1.6597 9.02 6 13.45 16 0.0218 0.88 14 21.8 0.31 5 1.6319 11.25 7 13.45 21 0.0216 0.71 12 22.4 0.34 5 1.8207 12.41 8 13.63 20 0.0219 0.82 9 22.4 0.34 7 1.7488 12.36 9 13.64 13 0.0207 0.80 21 23.7 0.29 5 1.9228 11.38 10 13.69 19 0.0228 1.16 14 19.4 0.31 5 1.7687 10.51 11 13.92 18 0.0213 0.84 14 22.4 0.42 7 1.8911 10.72 12 14.26 18 0.0227 0.95 13 22.1 0.31 5 1.7071 10.10 13 14.35 22 0.0230 0.75 10 21.9 0.32 3 1.4060 9.94 14 14.36 23 0.0234 0.84 11 21.1 0.33 5 1.6658 10.67 15 14.42 20 0.0225 0.88 14 22.7 0.31 5 1.8229 10.70 16 14.49 22 0.0220 0.80 13 24.1 0.40 5 1.7277 10.60 17 14.63 18 0.0230 0.78 13 22.5 0.31 5 1.7732 12.71 18 14.63 17 0.0220 0.75 13 24.4 0.34 7 1.8425 11.80 19 14.73 19 0.0223 0.77 13 24.9 0.32 8 1.7495 9.83 20 14.78 19 0.0229 0.79 14 23.1 0.30 6 1.9623 12.00 Ave 13.89 19 0.0221 0.85 13 22.2 0.33 5 1.7416 11.03 +/- 0.64 2 0.0007 0.11 2 1.3 0.03 1 0.1256 0.94 Min 12.62 13 0.0205 0.71 9 19.4 0.29 3 1.4060 9.02 Max 14.78 23 0.0234 1.16 21 24.9 0.42 8 1.9623 12.71 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 306 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle4.upl" read, 4726 upper limits, 8200 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11955 upper limits added, 269/322 at lower/upper bound, average 4.20 A. 6249 duplicate distance restraints deleted. 1218 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4488 upper limits, 7112 assignments. Distance bounds: All : 4488 100.0% Intraresidue, |i-j|=0 : 1040 23.2% Sequential, |i-j|=1 : 1136 25.3% Short-range, |i-j|<=1 : 2176 48.5% Medium-range, 1<|i-j|<5: 1284 28.6% Long-range, |i-j|>=5 : 1028 22.9% Limit -2.99 A : 269 6.0% Limit 3.00-3.99 A : 1287 28.7% Limit 4.00-4.99 A : 1538 34.3% Limit 5.00-5.99 A : 955 21.3% Limit 6.00- A : 437 9.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 23 s, f = 16.4767. Structure annealed in 24 s, f = 9.90694. Structure annealed in 23 s, f = 7.64642. Structure annealed in 23 s, f = 7.60941. Structure annealed in 23 s, f = 8.47615. Structure annealed in 23 s, f = 10.9641. Structure annealed in 23 s, f = 8.43766. Structure annealed in 23 s, f = 6.50331. Structure annealed in 23 s, f = 6.91219. Structure annealed in 23 s, f = 4.99658. Structure annealed in 23 s, f = 5.65066. Structure annealed in 23 s, f = 6.29976. Structure annealed in 23 s, f = 10.0326. Structure annealed in 23 s, f = 8.47320. Structure annealed in 24 s, f = 8.38467. Structure annealed in 23 s, f = 11.8908. Structure annealed in 23 s, f = 8.15271. Structure annealed in 23 s, f = 17.7202. Structure annealed in 23 s, f = 7.58495. Structure annealed in 24 s, f = 12.1551. Structure annealed in 24 s, f = 29.1847. Structure annealed in 23 s, f = 8.57980. Structure annealed in 23 s, f = 8.86024. Structure annealed in 23 s, f = 8.94260. Structure annealed in 23 s, f = 7.25116. Structure annealed in 23 s, f = 12.6394. Structure annealed in 24 s, f = 11.5806. Structure annealed in 23 s, f = 10.6270. Structure annealed in 23 s, f = 9.10423. Structure annealed in 23 s, f = 7.80443. Structure annealed in 23 s, f = 12.8391. Structure annealed in 23 s, f = 9.43870. Structure annealed in 24 s, f = 10.6630. Structure annealed in 23 s, f = 9.89544. Structure annealed in 23 s, f = 7.35444. Structure annealed in 24 s, f = 9.80864. Structure annealed in 23 s, f = 16.0269. Structure annealed in 23 s, f = 9.48066. Structure annealed in 23 s, f = 7.34515. Structure annealed in 23 s, f = 7.94439. Structure annealed in 23 s, f = 13.9914. Structure annealed in 23 s, f = 5.92155. Structure annealed in 23 s, f = 9.53517. Structure annealed in 23 s, f = 10.1321. Structure annealed in 23 s, f = 10.4141. Structure annealed in 23 s, f = 6.81288. Structure annealed in 23 s, f = 10.0116. Structure annealed in 23 s, f = 8.37995. Structure annealed in 24 s, f = 7.62179. Structure annealed in 24 s, f = 16.5489. Structure annealed in 23 s, f = 8.14005. Structure annealed in 23 s, f = 8.89912. Structure annealed in 23 s, f = 10.8018. Structure annealed in 23 s, f = 6.83691. Structure annealed in 23 s, f = 13.6026. Structure annealed in 23 s, f = 11.4212. Structure annealed in 23 s, f = 10.1370. Structure annealed in 23 s, f = 14.8741. Structure annealed in 23 s, f = 9.52216. Structure annealed in 24 s, f = 15.2348. Structure annealed in 23 s, f = 15.4196. Structure annealed in 23 s, f = 6.33013. Structure annealed in 23 s, f = 7.38404. Structure annealed in 23 s, f = 10.8080. Structure annealed in 23 s, f = 10.3637. Structure annealed in 23 s, f = 11.1386. Structure annealed in 23 s, f = 10.1224. Structure annealed in 23 s, f = 4.54346. Structure annealed in 23 s, f = 10.6456. Structure annealed in 23 s, f = 11.6344. Structure annealed in 23 s, f = 11.5676. Structure annealed in 23 s, f = 8.05560. Structure annealed in 23 s, f = 7.82249. Structure annealed in 23 s, f = 8.31100. Structure annealed in 23 s, f = 7.31293. Structure annealed in 23 s, f = 13.5847. Structure annealed in 23 s, f = 10.9575. Structure annealed in 23 s, f = 8.45885. Structure annealed in 23 s, f = 11.0963. Structure annealed in 23 s, f = 12.9333. Structure annealed in 23 s, f = 9.92018. Structure annealed in 23 s, f = 10.2832. Structure annealed in 23 s, f = 12.8182. Structure annealed in 23 s, f = 11.1197. Structure annealed in 23 s, f = 9.84405. Structure annealed in 23 s, f = 13.7377. Structure annealed in 23 s, f = 5.74433. Structure annealed in 23 s, f = 5.35811. Structure annealed in 24 s, f = 8.53188. Structure annealed in 23 s, f = 8.27416. Structure annealed in 23 s, f = 6.94657. Structure annealed in 23 s, f = 10.7155. Structure annealed in 23 s, f = 8.44645. Structure annealed in 23 s, f = 6.50071. Structure annealed in 23 s, f = 6.10151. Structure annealed in 23 s, f = 5.81956. Structure annealed in 23 s, f = 7.42294. 100 structures finished in 53 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.54 28 0.0112 0.69 5 12.3 0.30 3 1.0320 6.56 2 5.00 36 0.0119 0.66 6 13.6 0.30 4 1.1907 6.98 3 5.36 36 0.0130 0.76 8 12.5 0.29 3 1.1518 8.09 4 5.65 22 0.0136 1.00 10 12.3 0.32 3 1.1611 9.39 5 5.74 42 0.0126 0.64 9 14.9 0.30 4 1.3341 9.04 6 5.82 39 0.0147 1.03 7 12.2 0.31 3 1.1099 8.21 7 5.92 41 0.0129 0.69 8 14.9 0.30 4 1.2804 8.59 8 6.10 40 0.0143 0.76 7 12.8 0.30 2 1.0417 8.12 9 6.30 24 0.0143 0.99 10 14.5 0.30 3 1.0382 6.44 10 6.33 36 0.0146 1.00 10 14.0 0.31 3 1.0903 7.23 11 6.50 22 0.0138 0.93 11 12.7 0.39 4 1.4351 11.85 12 6.50 29 0.0150 1.12 10 13.6 0.30 2 1.0488 7.75 13 6.81 29 0.0149 0.97 12 14.8 0.32 3 1.0869 6.52 14 6.84 43 0.0147 0.82 10 14.5 0.45 2 0.8632 7.02 15 6.91 35 0.0172 1.17 6 11.6 0.30 4 1.1766 9.60 16 6.95 46 0.0148 0.87 11 15.1 0.42 3 1.0787 7.02 17 7.25 42 0.0159 0.89 9 14.3 0.36 3 1.2383 10.01 18 7.31 51 0.0167 1.13 7 14.6 0.30 4 1.1225 6.67 19 7.35 38 0.0156 0.95 10 15.5 0.31 4 1.2362 7.76 20 7.35 36 0.0162 0.99 13 14.3 0.30 4 1.2987 7.33 Ave 6.33 36 0.0144 0.90 9 13.8 0.32 3 1.1508 8.01 +/- 0.79 8 0.0015 0.16 2 1.1 0.04 1 0.1260 1.37 Min 4.54 22 0.0112 0.64 5 11.6 0.29 2 0.8632 6.44 Max 7.35 51 0.0172 1.17 13 15.5 0.45 4 1.4351 11.85 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 235 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4488 upper limits, 7112 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11922 upper limits added, 325/324 at lower/upper bound, average 4.19 A. 6376 duplicate distance restraints deleted. 1183 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4363 upper limits, 6555 assignments. Distance bounds: All : 4363 100.0% Intraresidue, |i-j|=0 : 1035 23.7% Sequential, |i-j|=1 : 1096 25.1% Short-range, |i-j|<=1 : 2131 48.8% Medium-range, 1<|i-j|<5: 1249 28.6% Long-range, |i-j|>=5 : 983 22.5% Limit -2.99 A : 273 6.3% Limit 3.00-3.99 A : 1259 28.9% Limit 4.00-4.99 A : 1447 33.2% Limit 5.00-5.99 A : 956 21.9% Limit 6.00- A : 426 9.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Structure annealed in 22 s, f = 6.31927. Structure annealed in 22 s, f = 5.44073. Structure annealed in 22 s, f = 4.62621. Structure annealed in 22 s, f = 7.93754. Structure annealed in 23 s, f = 5.02258. Structure annealed in 23 s, f = 14.8917. Structure annealed in 23 s, f = 10.8499. Structure annealed in 22 s, f = 21.8304. Structure annealed in 22 s, f = 6.44723. Structure annealed in 23 s, f = 11.7045. Structure annealed in 23 s, f = 24.9907. Structure annealed in 22 s, f = 11.1315. Structure annealed in 22 s, f = 5.77785. Structure annealed in 23 s, f = 7.83389. Structure annealed in 23 s, f = 8.09396. Structure annealed in 22 s, f = 5.07797. Structure annealed in 22 s, f = 3.18329. Structure annealed in 23 s, f = 4.49626. Structure annealed in 22 s, f = 7.27090. Structure annealed in 22 s, f = 5.08117. Structure annealed in 22 s, f = 10.0092. Structure annealed in 23 s, f = 9.40175. Structure annealed in 23 s, f = 101.081. Structure annealed in 23 s, f = 6.28281. Structure annealed in 22 s, f = 5.35883. Structure annealed in 22 s, f = 4.78394. Structure annealed in 23 s, f = 99.3453. Structure annealed in 22 s, f = 8.85156. Structure annealed in 23 s, f = 3.97828. Structure annealed in 23 s, f = 5.89269. Structure annealed in 22 s, f = 5.53423. Structure annealed in 22 s, f = 8.21092. Structure annealed in 22 s, f = 5.30819. Structure annealed in 23 s, f = 9.78968. Structure annealed in 22 s, f = 9.16894. Structure annealed in 23 s, f = 12.8367. Structure annealed in 22 s, f = 4.91747. Structure annealed in 22 s, f = 6.85665. Structure annealed in 22 s, f = 9.42726. Structure annealed in 22 s, f = 4.68879. Structure annealed in 23 s, f = 8.52765. Structure annealed in 23 s, f = 6.03155. Structure annealed in 22 s, f = 3.92292. Structure annealed in 22 s, f = 7.60301. Structure annealed in 22 s, f = 5.35878. Structure annealed in 22 s, f = 3.39641. Structure annealed in 22 s, f = 5.98367. Structure annealed in 22 s, f = 9.32616. Structure annealed in 22 s, f = 3.77831. Structure annealed in 22 s, f = 4.37146. Structure annealed in 22 s, f = 3.93355. Structure annealed in 22 s, f = 10.5362. Structure annealed in 23 s, f = 4.68810. Structure annealed in 22 s, f = 5.91026. Structure annealed in 22 s, f = 6.43243. Structure annealed in 22 s, f = 11.8616. Structure annealed in 22 s, f = 5.46374. Structure annealed in 23 s, f = 93.8843. Structure annealed in 22 s, f = 4.02154. Structure annealed in 22 s, f = 6.17375. Structure annealed in 22 s, f = 3.01629. Structure annealed in 22 s, f = 8.86741. Structure annealed in 22 s, f = 7.33379. Structure annealed in 22 s, f = 5.95084. Structure annealed in 22 s, f = 4.35619. Structure annealed in 22 s, f = 5.47530. Structure annealed in 22 s, f = 4.99515. Structure annealed in 22 s, f = 6.99173. Structure annealed in 22 s, f = 5.53056. Structure annealed in 22 s, f = 3.61429. Structure annealed in 23 s, f = 16.7424. Structure annealed in 22 s, f = 10.8689. Structure annealed in 22 s, f = 3.71796. Structure annealed in 22 s, f = 4.01161. Structure annealed in 22 s, f = 6.67592. Structure annealed in 22 s, f = 2.20324. Structure annealed in 22 s, f = 5.52466. Structure annealed in 22 s, f = 3.96390. Structure annealed in 22 s, f = 8.54632. Structure annealed in 22 s, f = 3.17258. Structure annealed in 22 s, f = 6.64053. Structure annealed in 22 s, f = 3.23548. Structure annealed in 22 s, f = 6.26538. Structure annealed in 22 s, f = 5.58578. Structure annealed in 22 s, f = 5.93685. Structure annealed in 23 s, f = 7.00919. Structure annealed in 22 s, f = 4.05938. Structure annealed in 23 s, f = 5.84188. Structure annealed in 22 s, f = 4.47150. Structure annealed in 22 s, f = 3.04594. Structure annealed in 22 s, f = 3.00887. Structure annealed in 22 s, f = 9.93581. Structure annealed in 22 s, f = 5.22878. Structure annealed in 22 s, f = 6.63670. Structure annealed in 22 s, f = 6.28881. Structure annealed in 22 s, f = 2.33648. Structure annealed in 22 s, f = 8.29852. Structure annealed in 22 s, f = 5.72650. 100 structures finished in 65 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.20 7 0.0053 0.23 6 8.6 0.30 1 0.7164 5.18 2 2.34 11 0.0064 0.29 5 8.2 0.31 0 0.7247 4.43 3 3.01 13 0.0097 0.86 7 6.9 0.36 2 0.8978 5.14 4 3.02 10 0.0094 0.86 6 7.2 0.36 0 0.7467 4.53 5 3.05 13 0.0102 0.86 5 7.2 0.36 1 0.7016 5.74 6 3.17 20 0.0095 0.64 5 9.4 0.31 2 0.8585 5.35 7 3.18 15 0.0102 0.68 6 8.4 0.31 0 0.7307 4.32 8 3.24 25 0.0081 0.32 8 9.9 0.31 3 1.1102 8.95 9 3.30 20 0.0090 0.33 5 10.9 0.31 2 0.7866 6.44 10 3.40 16 0.0107 0.86 6 7.7 0.36 0 0.8171 4.45 11 3.61 23 0.0101 0.40 8 10.5 0.30 3 0.9719 7.99 12 3.72 24 0.0107 0.54 6 10.5 0.30 1 0.6973 5.72 13 3.78 22 0.0103 0.52 9 9.9 0.31 1 0.7590 5.07 14 3.92 21 0.0111 0.86 8 8.8 0.37 0 0.7684 4.87 15 3.93 23 0.0108 0.62 6 11.0 0.31 3 1.0313 6.38 16 3.96 24 0.0128 0.86 5 8.2 0.36 1 0.7421 6.01 17 3.98 28 0.0116 0.69 5 10.7 0.30 1 0.8656 7.26 18 4.01 27 0.0112 0.46 7 10.1 0.31 4 1.0572 7.07 19 4.02 24 0.0122 0.67 6 9.7 0.30 1 0.7785 5.28 20 4.06 23 0.0117 0.56 7 10.4 0.29 1 0.8669 5.40 Ave 3.44 19 0.0100 0.61 6 9.2 0.32 1 0.8314 5.78 +/- 0.54 6 0.0018 0.21 1 1.3 0.03 1 0.1214 1.22 Min 2.20 7 0.0053 0.23 5 6.9 0.29 0 0.6973 4.32 Max 4.06 28 0.0128 0.86 9 11.0 0.37 4 1.1102 8.95 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 159 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4363 upper limits, 6555 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 2860 of 24575 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 2800 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 11081 of 24575 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 10906 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 10634 of 24575 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 10374 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11921 upper limits added, 300/327 at lower/upper bound, average 4.19 A. 6392 duplicate distance restraints deleted. 1715 ambiguous distance restraints replaced by 2739 unambiguous ones. 2464 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4089 upper limits, 4089 assignments. Distance bounds: All : 4089 100.0% Intraresidue, |i-j|=0 : 823 20.1% Sequential, |i-j|=1 : 1066 26.1% Short-range, |i-j|<=1 : 1889 46.2% Medium-range, 1<|i-j|<5: 1255 30.7% Long-range, |i-j|>=5 : 945 23.1% Limit -2.99 A : 160 3.9% Limit 3.00-3.99 A : 1093 26.7% Limit 4.00-4.99 A : 1280 31.3% Limit 5.00-5.99 A : 978 23.9% Limit 6.00- A : 576 14.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle7.upl" read, 4089 upper limits, 4089 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 7.88442. Structure annealed in 19 s, f = 8.60990. Structure annealed in 20 s, f = 10.3586. Structure annealed in 19 s, f = 5.83886. Structure annealed in 20 s, f = 11.0232. Structure annealed in 19 s, f = 6.11193. Structure annealed in 19 s, f = 12.6866. Structure annealed in 19 s, f = 4.31274. Structure annealed in 19 s, f = 4.87684. Structure annealed in 19 s, f = 13.4189. Structure annealed in 19 s, f = 11.3851. Structure annealed in 19 s, f = 127.568. Structure annealed in 19 s, f = 5.03283. Structure annealed in 19 s, f = 5.77503. Structure annealed in 19 s, f = 8.43769. Structure annealed in 19 s, f = 12.3607. Structure annealed in 20 s, f = 8.88142. Structure annealed in 19 s, f = 9.45104. Structure annealed in 19 s, f = 6.74562. Structure annealed in 19 s, f = 118.700. Structure annealed in 19 s, f = 7.03628. Structure annealed in 19 s, f = 6.10019. Structure annealed in 19 s, f = 6.86014. Structure annealed in 19 s, f = 6.58573. Structure annealed in 19 s, f = 11.3326. Structure annealed in 19 s, f = 5.21781. Structure annealed in 19 s, f = 6.40219. Structure annealed in 19 s, f = 6.87807. Structure annealed in 19 s, f = 9.10976. Structure annealed in 19 s, f = 5.55246. Structure annealed in 19 s, f = 10.8759. Structure annealed in 19 s, f = 10.5713. Structure annealed in 20 s, f = 7.38782. Structure annealed in 19 s, f = 5.07116. Structure annealed in 19 s, f = 6.59659. Structure annealed in 19 s, f = 12.7580. Structure annealed in 19 s, f = 4.87273. Structure annealed in 19 s, f = 5.34096. Structure annealed in 19 s, f = 4.58323. Structure annealed in 19 s, f = 5.20920. Structure annealed in 19 s, f = 4.35312. Structure annealed in 19 s, f = 4.37839. Structure annealed in 19 s, f = 12.2635. Structure annealed in 19 s, f = 4.67001. Structure annealed in 19 s, f = 7.75808. Structure annealed in 19 s, f = 9.71157. Structure annealed in 19 s, f = 14.3732. Structure annealed in 19 s, f = 12.7840. Structure annealed in 19 s, f = 10.1078. Structure annealed in 19 s, f = 10.5831. Structure annealed in 19 s, f = 5.73119. Structure annealed in 19 s, f = 5.35350. Structure annealed in 19 s, f = 8.40595. Structure annealed in 19 s, f = 4.35607. Structure annealed in 19 s, f = 7.26085. Structure annealed in 19 s, f = 7.54853. Structure annealed in 19 s, f = 4.60606. Structure annealed in 19 s, f = 6.75569. Structure annealed in 19 s, f = 4.47833. Structure annealed in 19 s, f = 9.00363. Structure annealed in 19 s, f = 4.00701. Structure annealed in 19 s, f = 10.7738. Structure annealed in 19 s, f = 11.1210. Structure annealed in 19 s, f = 6.79808. Structure annealed in 20 s, f = 7.89038. Structure annealed in 19 s, f = 9.19385. Structure annealed in 19 s, f = 5.56224. Structure annealed in 19 s, f = 17.5903. Structure annealed in 19 s, f = 9.61326. Structure annealed in 19 s, f = 127.312. Structure annealed in 19 s, f = 13.5415. Structure annealed in 19 s, f = 6.70378. Structure annealed in 19 s, f = 10.5516. Structure annealed in 19 s, f = 5.42688. Structure annealed in 20 s, f = 62.4071. Structure annealed in 19 s, f = 8.03140. Structure annealed in 19 s, f = 8.78108. Structure annealed in 19 s, f = 10.7526. Structure annealed in 19 s, f = 8.88550. Structure annealed in 19 s, f = 13.4855. Structure annealed in 19 s, f = 6.01242. Structure annealed in 19 s, f = 10.3200. Structure annealed in 19 s, f = 17.3256. Structure annealed in 19 s, f = 10.4484. Structure annealed in 19 s, f = 5.49500. Structure annealed in 19 s, f = 7.66976. Structure annealed in 19 s, f = 6.77202. Structure annealed in 19 s, f = 7.97959. Structure annealed in 19 s, f = 8.25543. Structure annealed in 19 s, f = 14.6111. Structure annealed in 19 s, f = 5.84059. Structure annealed in 19 s, f = 7.48482. Structure annealed in 19 s, f = 10.0035. Structure annealed in 19 s, f = 8.36609. Structure annealed in 19 s, f = 13.6650. Structure annealed in 19 s, f = 3.90992. Structure annealed in 19 s, f = 7.61918. Structure annealed in 19 s, f = 4.60890. 100 structures finished in 44 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.91 16 0.0175 1.37 3 6.2 0.30 1 0.5470 5.09 2 4.01 16 0.0172 1.29 5 7.0 0.31 1 0.6414 5.51 3 4.31 25 0.0179 1.16 4 7.6 0.30 0 0.5503 3.65 4 4.35 18 0.0188 1.41 3 5.6 0.30 2 0.9557 9.92 5 4.36 19 0.0187 1.41 5 6.3 0.31 1 0.6458 5.77 6 4.38 19 0.0188 1.43 4 6.3 0.31 1 0.7855 7.23 7 4.48 26 0.0186 1.29 4 7.4 0.30 1 0.6490 5.78 8 4.58 23 0.0175 1.15 8 8.4 0.31 1 0.6228 5.06 9 4.61 22 0.0193 1.40 4 7.3 0.30 0 0.5339 3.78 10 4.61 24 0.0190 1.20 5 6.3 0.31 0 0.3745 3.18 11 4.67 23 0.0188 1.39 4 7.4 0.31 1 0.7297 5.73 12 4.81 20 0.0199 1.43 3 7.0 0.31 3 0.9074 7.54 13 4.87 22 0.0179 1.15 8 8.0 0.39 0 0.5494 4.60 14 4.88 24 0.0203 1.42 4 6.4 0.31 1 0.5900 5.29 15 5.03 26 0.0203 1.42 4 8.0 0.30 1 0.6646 5.14 16 5.07 30 0.0201 1.41 4 8.1 0.30 1 0.6900 5.02 17 5.21 26 0.0193 1.30 6 9.6 0.30 1 1.0614 11.43 18 5.22 24 0.0213 1.15 4 6.4 0.31 2 0.6361 5.55 19 5.34 29 0.0213 1.16 4 7.5 0.30 0 0.5682 4.13 20 5.35 22 0.0225 1.42 3 5.2 0.30 0 0.4449 3.29 Ave 4.70 23 0.0193 1.32 4 7.1 0.31 1 0.6574 5.63 +/- 0.41 4 0.0014 0.11 1 1.0 0.02 1 0.1625 2.02 Min 3.91 16 0.0172 1.15 3 5.2 0.30 0 0.3745 3.18 Max 5.35 30 0.0225 1.43 8 9.6 0.39 3 1.0614 11.43 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 146 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4089 upper limits, 4089 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 LYS HB2 HB3 1.3911 20 ******************** swapped 19 LYS HG2 HG3 1.6557 20 -------------------- as input 19 LYS HD2 HD3 1.5946 20 -------------------- as input 24 LYS HB2 HB3 1.4079 20 -------------------- as input 24 LYS HG2 HG3 0.7012 20 -------------------- as input 26 LYS HB2 HB3 3.7060 20 -------------------- as input 26 LYS HG2 HG3 2.4366 20 ******************** swapped 27 GLN HB2 HB3 0.7785 20 ******************** swapped 27 GLN HG2 HG3 1.9367 20 -------------------- as input 30 GLU HB2 HB3 2.7759 20 -------------------- as input 32 ILE HG12 HG13 1.5131 20 -------------------- as input 36 LYS HB2 HB3 1.2014 20 -------------------- as input 36 LYS HG2 HG3 0.4290 20 ******************** swapped 36 LYS HD2 HD3 5.3394 20 -------------------- as input 37 ILE HG12 HG13 2.2292 20 -------------------- as input 39 LYS HB2 HB3 0.6662 20 ******************** swapped 39 LYS HG2 HG3 3.0185 20 ******************** swapped 42 LEU HB2 HB3 1.2630 20 ******************** swapped 47 ASP HB2 HB3 0.2235 20 ******************** swapped 48 LEU HB2 HB3 1.5774 20 ******************** swapped 49 LEU HB2 HB3 1.0133 20 -------------------- as input 50 SER HB2 HB3 1.5735 20 -------------------- as input 51 SER HB2 HB3 0.5146 20 ******************** swapped 55 GLU HB2 HB3 2.1084 20 -------------------- as input 56 PRO HB2 HB3 1.5948 20 ******************** swapped 56 PRO HG2 HG3 0.3047 20 -------------------- as input 56 PRO HD2 HD3 1.8768 20 -------------------- as input 58 PRO HG2 HG3 0.7133 20 -------------------- as input 58 PRO HD2 HD3 3.2415 20 -------------------- as input 61 GLN HB2 HB3 0.4308 20 ******************** swapped 62 LEU HB2 HB3 0.9703 20 -------------------- as input 64 ASP HB2 HB3 0.7038 20 ******************** swapped 66 GLY HA2 HA3 6.0168 20 -------------------- as input 67 HIS HB2 HB3 0.2134 20 -------------------- as input 68 GLN HB2 HB3 1.1451 20 ******************** swapped 68 GLN HE21 HE22 3.8897 20 -------------------- as input 69 LEU HB2 HB3 0.9936 20 -------------------- as input 70 LEU HB2 HB3 1.7244 20 -------------------- as input 72 TYR HB2 HB3 0.6484 20 -------------------- as input 73 CYS HB2 HB3 2.4514 20 ******************** swapped 75 GLY HA2 HA3 1.2577 20 -------------------- as input 76 TYR HB2 HB3 1.7562 20 ******************** swapped 80 ILE HG12 HG13 2.9504 20 -------------------- as input 81 PRO HB2 HB3 0.8888 20 ******************** swapped 81 PRO HD2 HD3 0.3068 20 -------------------- as input 82 GLN HB2 HB3 0.8595 20 ******************** swapped 84 ARG HB2 HB3 0.9190 20 ******************** swapped 84 ARG HG2 HG3 0.3566 20 -------------------- as input 85 ASN HB2 HB3 1.3981 20 -------------------- as input 85 ASN HD21 HD22 0.7580 20 ******************** swapped 86 LYS HB2 HB3 1.0636 20 ******************** swapped 86 LYS HG2 HG3 1.4960 20 ******************** swapped 86 LYS HD2 HD3 7.2235 20 -------------------- as input 86 LYS HE2 HE3 2.7186 20 ******************** swapped 87 PHE HB2 HB3 7.2647 20 -------------------- as input 89 PHE HB2 HB3 0.9371 20 -------------------- as input 90 ARG HB2 HB3 0.9288 20 -------------------- as input 90 ARG HG2 HG3 0.5050 20 -------------------- as input 90 ARG HD2 HD3 1.8995 20 -------------------- as input 91 GLU HB2 HB3 2.5513 20 ******************** swapped 91 GLU HG2 HG3 0.5681 20 -------------------- as input 95 LYS HB2 HB3 4.4150 20 -------------------- as input 95 LYS HD2 HD3 0.9873 20 -------------------- as input 96 LEU HB2 HB3 2.5947 20 -------------------- as input 97 GLU HB2 HB3 1.6241 20 -------------------- as input 98 LEU HB2 HB3 1.5720 20 -------------------- as input 100 LEU HB2 HB3 3.6519 20 -------------------- as input 101 GLN HB2 HB3 0.8037 20 ******************** swapped 101 GLN HG2 HG3 3.1024 20 -------------------- as input 101 GLN HE21 HE22 0.2657 20 ******************** swapped 102 GLU HB2 HB3 0.8049 20 ******************** swapped 102 GLU HG2 HG3 1.3998 20 ******************** swapped 103 LEU HB2 HB3 3.5730 20 ******************** swapped 104 GLN HB2 HB3 2.6195 20 -------------------- as input 104 GLN HG2 HG3 2.2571 20 ******************** swapped 104 GLN HE21 HE22 4.5007 20 ******************** swapped 113 PRO HB2 HB3 0.3547 20 ******************** swapped 113 PRO HG2 HG3 1.7395 20 ******************** swapped 113 PRO HD2 HD3 0.6503 20 -------------------- as input 114 GLY HA2 HA3 1.3424 20 -------------------- as input 116 ASN HB2 HB3 1.2174 20 -------------------- as input 116 ASN HD21 HD22 0.4918 20 ******************** swapped 117 PRO HB2 HB3 1.9186 20 ******************** swapped 117 PRO HG2 HG3 0.2231 20 -------------------- as input 119 LEU HB2 HB3 2.2599 20 ******************** swapped 120 ASN HD21 HD22 1.8993 20 -------------------- as input 121 ASN HB2 HB3 1.2617 20 ******************** swapped 121 ASN HD21 HD22 0.4275 20 ******************** swapped 122 LEU HB2 HB3 3.2734 20 -------------------- as input 123 LEU HB2 HB3 1.7247 20 ******************** swapped 127 GLN HB2 HB3 2.4362 20 ******************** swapped 127 GLN HE21 HE22 0.3853 20 ******************** swapped 128 GLU HB2 HB3 3.3238 20 ******************** swapped 129 ILE HG12 HG13 0.4626 20 ******************** swapped 131 ASP HB2 HB3 1.0891 20 -------------------- as input 134 GLN HB2 HB3 0.4053 20 -------------------- as input 134 GLN HG2 HG3 3.8455 20 -------------------- as input 134 GLN HE21 HE22 2.2923 20 ******************** swapped 135 ARG HG2 HG3 0.2031 20 -------------------- as input 99 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 123 stereospecific assignments. Number of modified restraints: 4111 Distance restraint file "final.upl" written, 4111 upper limits, 4111 assignments. Distance bounds: All : 4111 100.0% Intraresidue, |i-j|=0 : 847 20.6% Sequential, |i-j|=1 : 1059 25.8% Short-range, |i-j|<=1 : 1906 46.4% Medium-range, 1<|i-j|<5: 1245 30.3% Long-range, |i-j|>=5 : 960 23.4% Limit -2.99 A : 173 4.2% Limit 3.00-3.99 A : 1119 27.2% Limit 4.00-4.99 A : 1348 32.8% Limit 5.00-5.99 A : 950 23.1% Limit 6.00- A : 521 12.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. 123 stereospecific assignments defined. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 3.64436. Structure annealed in 19 s, f = 3.25949. Structure annealed in 19 s, f = 4.04466. Structure annealed in 19 s, f = 3.19652. Structure annealed in 19 s, f = 4.44822. Structure annealed in 20 s, f = 3.50778. Structure annealed in 20 s, f = 3.10343. Structure annealed in 19 s, f = 4.50521. Structure annealed in 19 s, f = 3.28969. Structure annealed in 20 s, f = 3.31991. Structure annealed in 20 s, f = 5.33700. Structure annealed in 20 s, f = 4.09430. Structure annealed in 20 s, f = 3.63500. Structure annealed in 20 s, f = 4.49498. Structure annealed in 20 s, f = 4.39817. Structure annealed in 19 s, f = 3.70721. Structure annealed in 20 s, f = 4.14471. Structure annealed in 19 s, f = 3.55858. Structure annealed in 19 s, f = 4.93442. Structure annealed in 19 s, f = 3.70376. Structure annealed in 20 s, f = 6.45268. Structure annealed in 20 s, f = 117.306. Structure annealed in 19 s, f = 5.33676. Structure annealed in 19 s, f = 3.32044. Structure annealed in 20 s, f = 3.70844. Structure annealed in 19 s, f = 3.23300. Structure annealed in 19 s, f = 4.05839. Structure annealed in 20 s, f = 3.59357. Structure annealed in 19 s, f = 4.04528. Structure annealed in 20 s, f = 265.577. Structure annealed in 19 s, f = 3.32439. Structure annealed in 19 s, f = 3.02373. Structure annealed in 20 s, f = 3.25770. Structure annealed in 19 s, f = 5.89723. Structure annealed in 19 s, f = 3.44274. Structure annealed in 19 s, f = 3.42273. Structure annealed in 19 s, f = 4.20819. Structure annealed in 20 s, f = 4.70356. Structure annealed in 19 s, f = 7.51517. Structure annealed in 20 s, f = 112.761. Structure annealed in 20 s, f = 112.015. Structure annealed in 19 s, f = 2.94918. Structure annealed in 19 s, f = 4.04735. Structure annealed in 20 s, f = 3.62102. Structure annealed in 20 s, f = 3.76317. Structure annealed in 19 s, f = 3.95428. Structure annealed in 19 s, f = 3.34582. Structure annealed in 19 s, f = 3.45573. Structure annealed in 19 s, f = 3.53296. Structure annealed in 19 s, f = 5.14820. Structure annealed in 19 s, f = 3.39747. Structure annealed in 19 s, f = 4.98650. Structure annealed in 20 s, f = 113.530. Structure annealed in 19 s, f = 3.35961. Structure annealed in 19 s, f = 3.41088. Structure annealed in 19 s, f = 4.86077. Structure annealed in 19 s, f = 3.83694. Structure annealed in 19 s, f = 3.79096. Structure annealed in 19 s, f = 3.43573. Structure annealed in 19 s, f = 4.25006. Structure annealed in 19 s, f = 5.09277. Structure annealed in 19 s, f = 3.78443. Structure annealed in 19 s, f = 3.33194. Structure annealed in 19 s, f = 3.63055. Structure annealed in 20 s, f = 4.25806. Structure annealed in 19 s, f = 5.35302. Structure annealed in 19 s, f = 5.51544. Structure annealed in 19 s, f = 3.63216. Structure annealed in 19 s, f = 3.67702. Structure annealed in 19 s, f = 4.03044. Structure annealed in 19 s, f = 3.41543. Structure annealed in 19 s, f = 4.94903. Structure annealed in 19 s, f = 5.18498. Structure annealed in 20 s, f = 5.18229. Structure annealed in 19 s, f = 4.56077. Structure annealed in 19 s, f = 3.67401. Structure annealed in 20 s, f = 4.89548. Structure annealed in 20 s, f = 3.65261. Structure annealed in 20 s, f = 3.31763. Structure annealed in 19 s, f = 5.26652. Structure annealed in 19 s, f = 4.64774. Structure annealed in 19 s, f = 5.37085. Structure annealed in 19 s, f = 5.32589. Structure annealed in 19 s, f = 3.50798. Structure annealed in 19 s, f = 3.35530. Structure annealed in 20 s, f = 3.98466. Structure annealed in 20 s, f = 4.29059. Structure annealed in 19 s, f = 3.19944. Structure annealed in 19 s, f = 4.37262. Structure annealed in 19 s, f = 4.98086. Structure annealed in 19 s, f = 4.62202. Structure annealed in 19 s, f = 5.77540. Structure annealed in 19 s, f = 3.95185. Structure annealed in 20 s, f = 5.54489. Structure annealed in 19 s, f = 4.83108. Structure annealed in 20 s, f = 5.28097. Structure annealed in 19 s, f = 4.56991. 100 structures finished in 44 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.95 8 0.0140 1.14 4 4.9 0.30 0 0.4566 3.23 2 3.02 10 0.0142 1.14 4 5.1 0.30 0 0.4121 3.47 3 3.10 12 0.0144 1.14 4 5.0 0.30 0 0.4770 3.22 4 3.20 11 0.0147 1.23 4 5.0 0.30 0 0.3872 3.26 5 3.20 13 0.0144 1.14 4 5.1 0.30 0 0.5062 4.69 6 3.23 11 0.0143 1.14 5 5.3 0.30 0 0.3892 3.06 7 3.26 14 0.0145 1.14 4 5.9 0.30 0 0.4657 3.13 8 3.26 11 0.0149 1.23 4 5.0 0.30 0 0.3502 2.84 9 3.29 9 0.0149 1.26 4 5.2 0.30 0 0.3282 2.78 10 3.32 12 0.0146 1.18 4 5.1 0.31 0 0.4780 4.04 11 3.32 12 0.0150 1.23 4 5.0 0.31 0 0.3917 3.29 12 3.32 11 0.0150 1.25 4 5.0 0.30 0 0.3945 3.59 13 3.32 12 0.0147 1.26 4 5.7 0.30 0 0.4361 2.84 14 3.33 12 0.0151 1.25 4 4.9 0.31 0 0.3315 2.84 15 3.35 8 0.0148 1.24 4 5.4 0.30 0 0.3200 2.73 16 3.36 14 0.0152 1.15 4 5.1 0.30 0 0.4801 4.13 17 3.36 13 0.0152 1.25 4 5.1 0.30 0 0.4210 3.02 18 3.40 14 0.0149 1.18 4 5.4 0.30 0 0.5160 4.52 19 3.41 14 0.0153 1.23 4 5.1 0.30 0 0.3638 2.82 20 3.42 13 0.0149 1.23 4 5.8 0.31 0 0.4354 3.53 Ave 3.27 12 0.0147 1.20 4 5.2 0.30 0 0.4170 3.35 +/- 0.12 2 0.0003 0.05 0 0.3 0.00 0 0.0585 0.57 Min 2.95 8 0.0140 1.14 4 4.9 0.30 0 0.3200 2.73 Max 3.42 14 0.0153 1.26 5 5.9 0.31 0 0.5160 4.69 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 100 21 0 0 2 102 19 0 0 3 97 24 0 0 4 102 19 0 0 5 99 22 0 0 6 103 18 0 0 7 104 17 0 0 8 103 18 0 0 9 102 19 0 0 10 101 19 1 0 11 101 20 0 0 12 99 22 0 0 13 101 20 0 0 14 102 19 0 0 15 97 23 1 0 16 101 20 0 0 17 102 19 0 0 18 98 23 0 0 19 101 20 0 0 20 100 21 0 0 all 83.3% 16.7% 0.1% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 56 s Total computation time: 1812 s *** ERROR: Illegal command "~". PRO 81: 32.59 27.30 5.29 0.997 0.003 trans PRO 113: 31.81 27.46 4.34 1.000 0.000 trans =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.41E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 340 14.4% Limit 3.00-3.99 A : 930 39.4% Limit 4.00-4.99 A : 701 29.7% Limit 5.00-5.99 A : 276 11.7% Limit 6.00- A : 115 4.9% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1256 20.8% Limit 3.00-3.99 A : 2073 34.4% Limit 4.00-4.99 A : 1710 28.4% Limit 5.00-5.99 A : 687 11.4% Limit 6.00- A : 300 5.0% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.86E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1234 22.0% Limit 3.00-3.99 A : 1891 33.7% Limit 4.00-4.99 A : 1546 27.6% Limit 5.00-5.99 A : 636 11.4% Limit 6.00- A : 293 5.2% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. CB CG CB-CG Ptrans Pcis Result PRO 56: 29.23 27.58 1.66 1.000 0.000 trans PRO 58: 32.16 27.78 4.38 1.000 0.000 trans PRO 81: 32.59 27.30 5.29 0.997 0.003 trans PRO 113: 31.81 27.46 4.34 1.000 0.000 trans PRO 117: 32.10 27.30 4.80 0.999 0.001 trans =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle1.upl" read, 4043 upper limits, 12730 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12115 upper limits added, 217/544 at lower/upper bound, average 4.40 A. 4959 duplicate distance restraints deleted. 2280 of 7156 distance restraints, 4289 of 17799 assignments selected. 2250 restraints: 2 unchanged, 2248 combined, 0 deleted. 7126 of 7126 distance restraints, 21968 of 21968 assignments selected. 1881 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5245 upper limits, 16130 assignments. Distance bounds: All : 5245 100.0% Intraresidue, |i-j|=0 : 943 18.0% Sequential, |i-j|=1 : 1333 25.4% Short-range, |i-j|<=1 : 2276 43.4% Medium-range, 1<|i-j|<5: 1662 31.7% Long-range, |i-j|>=5 : 1307 24.9% Limit -2.99 A : 179 3.4% Limit 3.00-3.99 A : 2117 40.4% Limit 4.00-4.99 A : 2098 40.0% Limit 5.00-5.99 A : 604 11.5% Limit 6.00- A : 246 4.7% Angle restraint file "cycle.aco" read, 2186 restraints for 414 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 38 s, f = 77.5722. Structure annealed in 38 s, f = 72.9399. Structure annealed in 38 s, f = 83.8122. Structure annealed in 36 s, f = 72.6146. Structure annealed in 38 s, f = 74.2106. Structure annealed in 38 s, f = 75.3779. Structure annealed in 38 s, f = 73.1058. Structure annealed in 39 s, f = 70.0019. Structure annealed in 39 s, f = 75.0297. Structure annealed in 39 s, f = 69.2043. Structure annealed in 39 s, f = 73.3522. Structure annealed in 39 s, f = 76.9759. Structure annealed in 39 s, f = 75.2435. Structure annealed in 39 s, f = 74.6603. Structure annealed in 39 s, f = 71.0140. Structure annealed in 38 s, f = 77.4316. Structure annealed in 40 s, f = 72.7700. Structure annealed in 39 s, f = 80.6851. Structure annealed in 39 s, f = 79.8695. Structure annealed in 41 s, f = 75.2256. Structure annealed in 40 s, f = 71.2738. Structure annealed in 39 s, f = 78.1676. Structure annealed in 39 s, f = 75.2295. Structure annealed in 39 s, f = 78.4499. Structure annealed in 39 s, f = 75.5436. Structure annealed in 42 s, f = 72.2533. Structure annealed in 39 s, f = 70.0114. Structure annealed in 39 s, f = 69.8888. Structure annealed in 39 s, f = 80.2102. Structure annealed in 39 s, f = 76.9275. Structure annealed in 39 s, f = 78.9458. Structure annealed in 39 s, f = 72.8757. Structure annealed in 42 s, f = 81.4054. Structure annealed in 38 s, f = 73.3011. Structure annealed in 39 s, f = 83.0149. Structure annealed in 39 s, f = 68.8127. Structure annealed in 39 s, f = 74.9403. Structure annealed in 38 s, f = 72.4700. Structure annealed in 41 s, f = 77.1243. Structure annealed in 38 s, f = 78.8568. Structure annealed in 40 s, f = 93.0082. Structure annealed in 39 s, f = 76.6384. Structure annealed in 38 s, f = 72.4625. Structure annealed in 39 s, f = 74.5814. Structure annealed in 39 s, f = 83.3994. Structure annealed in 39 s, f = 71.8719. Structure annealed in 39 s, f = 69.2353. Structure annealed in 39 s, f = 75.1753. Structure annealed in 39 s, f = 81.4198. Structure annealed in 38 s, f = 76.7792. Structure annealed in 39 s, f = 75.5826. Structure annealed in 38 s, f = 69.3806. Structure annealed in 38 s, f = 78.4352. Structure annealed in 38 s, f = 76.4726. Structure annealed in 36 s, f = 71.1533. Structure annealed in 36 s, f = 73.5436. Structure annealed in 38 s, f = 73.0847. Structure annealed in 36 s, f = 78.2712. Structure annealed in 38 s, f = 79.1139. Structure annealed in 39 s, f = 70.9992. Structure annealed in 39 s, f = 71.3934. Structure annealed in 38 s, f = 75.8104. Structure annealed in 38 s, f = 73.2337. Structure annealed in 36 s, f = 74.3814. Structure annealed in 39 s, f = 78.2438. Structure annealed in 38 s, f = 70.3256. Structure annealed in 36 s, f = 77.7726. Structure annealed in 39 s, f = 69.7801. Structure annealed in 38 s, f = 77.3463. Structure annealed in 38 s, f = 87.3078. Structure annealed in 36 s, f = 77.2652. Structure annealed in 38 s, f = 69.7114. Structure annealed in 38 s, f = 75.7635. Structure annealed in 38 s, f = 74.7428. Structure annealed in 38 s, f = 78.0740. Structure annealed in 38 s, f = 72.7331. Structure annealed in 39 s, f = 85.1461. Structure annealed in 39 s, f = 76.2456. Structure annealed in 38 s, f = 75.5122. Structure annealed in 38 s, f = 79.4291. Structure annealed in 38 s, f = 70.9785. Structure annealed in 36 s, f = 83.2125. Structure annealed in 38 s, f = 72.5319. Structure annealed in 38 s, f = 88.9476. Structure annealed in 38 s, f = 70.7349. Structure annealed in 39 s, f = 81.9745. Structure annealed in 38 s, f = 73.4803. Structure annealed in 36 s, f = 75.6621. Structure annealed in 38 s, f = 72.5445. Structure annealed in 36 s, f = 72.8631. Structure annealed in 38 s, f = 77.7652. Structure annealed in 37 s, f = 76.6968. Structure annealed in 36 s, f = 74.7106. Structure annealed in 38 s, f = 73.6078. Structure annealed in 38 s, f = 81.9151. Structure annealed in 39 s, f = 71.5124. Structure annealed in 36 s, f = 76.0098. Structure annealed in 39 s, f = 72.2403. 100 structures finished in 82 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 68.81 12 0.0390 1.37 37 41.1 0.46 13 2.2237 10.25 2 69.20 13 0.0396 1.81 32 35.7 0.41 10 2.4904 15.18 3 69.24 11 0.0393 1.44 38 38.9 0.43 17 2.5272 12.44 4 69.38 10 0.0395 1.80 27 35.6 0.40 11 3.4145 30.81 5 69.71 12 0.0395 1.49 35 37.4 0.41 8 2.4903 15.14 6 69.78 12 0.0394 1.62 39 40.1 0.48 8 2.4807 14.20 7 69.89 10 0.0394 1.33 32 39.8 0.47 14 2.7431 13.22 8 70.00 10 0.0398 1.47 31 39.3 0.42 9 2.0999 10.97 9 70.01 10 0.0395 1.45 27 40.8 0.42 9 2.7032 18.49 10 70.33 12 0.0402 1.59 28 36.0 0.38 9 2.1903 10.62 11 70.73 15 0.0398 1.39 34 39.8 0.47 8 1.9887 10.51 12 70.98 13 0.0396 1.35 37 41.3 0.39 13 2.4719 10.60 13 71.00 11 0.0391 1.54 40 42.8 0.45 12 2.9370 20.16 14 71.01 9 0.0397 1.49 38 39.1 0.47 14 2.6519 12.47 15 71.15 11 0.0392 1.41 47 43.2 0.42 17 2.6611 10.98 16 71.27 11 0.0397 1.58 37 38.7 0.43 10 2.6890 18.83 17 71.39 12 0.0403 1.42 29 37.0 0.40 10 2.4694 20.23 18 71.51 14 0.0403 1.52 32 35.9 0.45 12 2.5037 12.85 19 71.87 12 0.0395 1.45 41 41.9 0.43 13 2.6369 16.26 20 72.24 11 0.0401 1.44 38 41.1 0.40 9 2.4094 14.33 Ave 70.48 12 0.0396 1.50 35 39.3 0.43 11 2.5391 14.93 +/- 0.95 1 0.0004 0.13 5 2.3 0.03 3 0.3005 4.84 Min 68.81 9 0.0390 1.33 27 35.6 0.38 8 1.9887 10.25 Max 72.24 15 0.0403 1.81 47 43.2 0.48 17 3.4145 30.81 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 133 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle2.upl" read, 5245 upper limits, 16130 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12024 upper limits added, 217/539 at lower/upper bound, average 4.39 A. 5568 duplicate distance restraints deleted. 1614 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4842 upper limits, 8878 assignments. Distance bounds: All : 4842 100.0% Intraresidue, |i-j|=0 : 927 19.1% Sequential, |i-j|=1 : 1286 26.6% Short-range, |i-j|<=1 : 2213 45.7% Medium-range, 1<|i-j|<5: 1465 30.3% Long-range, |i-j|>=5 : 1164 24.0% Limit -2.99 A : 143 3.0% Limit 3.00-3.99 A : 1380 28.5% Limit 4.00-4.99 A : 1903 39.3% Limit 5.00-5.99 A : 946 19.5% Limit 6.00- A : 470 9.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle3.upl" read, 4842 upper limits, 8878 assignments. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 28 s, f = 155.137. Structure annealed in 28 s, f = 167.669. Structure annealed in 28 s, f = 168.598. Structure annealed in 28 s, f = 169.219. Structure annealed in 28 s, f = 163.726. Structure annealed in 28 s, f = 162.099. Structure annealed in 28 s, f = 184.295. Structure annealed in 27 s, f = 155.316. Structure annealed in 29 s, f = 161.584. Structure annealed in 27 s, f = 156.804. Structure annealed in 27 s, f = 161.072. Structure annealed in 29 s, f = 163.844. Structure annealed in 28 s, f = 167.120. Structure annealed in 27 s, f = 164.196. Structure annealed in 27 s, f = 170.568. Structure annealed in 27 s, f = 165.446. Structure annealed in 27 s, f = 164.279. Structure annealed in 28 s, f = 152.491. Structure annealed in 27 s, f = 180.143. Structure annealed in 28 s, f = 155.612. Structure annealed in 27 s, f = 168.566. Structure annealed in 28 s, f = 172.332. Structure annealed in 28 s, f = 157.363. Structure annealed in 27 s, f = 159.339. Structure annealed in 29 s, f = 169.705. Structure annealed in 27 s, f = 160.542. Structure annealed in 28 s, f = 178.493. Structure annealed in 28 s, f = 162.316. Structure annealed in 27 s, f = 165.572. Structure annealed in 27 s, f = 168.245. Structure annealed in 27 s, f = 169.249. Structure annealed in 28 s, f = 226.586. Structure annealed in 28 s, f = 166.287. Structure annealed in 27 s, f = 159.531. Structure annealed in 27 s, f = 198.390. Structure annealed in 28 s, f = 183.343. Structure annealed in 27 s, f = 169.688. Structure annealed in 27 s, f = 161.668. Structure annealed in 27 s, f = 165.232. Structure annealed in 27 s, f = 166.638. Structure annealed in 28 s, f = 166.977. Structure annealed in 29 s, f = 170.291. Structure annealed in 27 s, f = 168.633. Structure annealed in 28 s, f = 161.295. Structure annealed in 28 s, f = 161.501. Structure annealed in 28 s, f = 173.700. Structure annealed in 27 s, f = 156.881. Structure annealed in 28 s, f = 156.337. Structure annealed in 28 s, f = 171.267. Structure annealed in 27 s, f = 151.615. Structure annealed in 27 s, f = 164.243. Structure annealed in 27 s, f = 165.171. Structure annealed in 28 s, f = 196.022. Structure annealed in 27 s, f = 167.780. Structure annealed in 28 s, f = 155.927. Structure annealed in 27 s, f = 161.864. Structure annealed in 27 s, f = 166.261. Structure annealed in 27 s, f = 172.737. Structure annealed in 28 s, f = 167.048. Structure annealed in 28 s, f = 312.418. Structure annealed in 27 s, f = 173.976. Structure annealed in 27 s, f = 157.758. Structure annealed in 27 s, f = 178.189. Structure annealed in 27 s, f = 170.545. Structure annealed in 27 s, f = 168.706. Structure annealed in 27 s, f = 155.872. Structure annealed in 28 s, f = 237.954. Structure annealed in 28 s, f = 170.380. Structure annealed in 27 s, f = 171.676. Structure annealed in 27 s, f = 161.070. Structure annealed in 27 s, f = 173.212. Structure annealed in 27 s, f = 166.022. Structure annealed in 28 s, f = 194.728. Structure annealed in 27 s, f = 169.575. Structure annealed in 27 s, f = 161.701. Structure annealed in 27 s, f = 181.899. Structure annealed in 28 s, f = 197.020. Structure annealed in 27 s, f = 159.622. Structure annealed in 28 s, f = 165.476. Structure annealed in 27 s, f = 178.959. Structure annealed in 27 s, f = 168.939. Structure annealed in 27 s, f = 167.420. Structure annealed in 27 s, f = 161.705. Structure annealed in 27 s, f = 165.780. Structure annealed in 28 s, f = 168.882. Structure annealed in 27 s, f = 156.789. Structure annealed in 28 s, f = 169.945. Structure annealed in 27 s, f = 164.457. Structure annealed in 27 s, f = 163.495. Structure annealed in 27 s, f = 160.883. Structure annealed in 27 s, f = 193.110. Structure annealed in 28 s, f = 164.134. Structure annealed in 28 s, f = 162.774. Structure annealed in 28 s, f = 161.962. Structure annealed in 28 s, f = 167.273. Structure annealed in 27 s, f = 167.403. Structure annealed in 28 s, f = 181.074. Structure annealed in 27 s, f = 168.698. 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 1 151.62 108 0.0820 1.73 84 62.6 0.53 20 3.3835 18.00 2 152.49 102 0.0817 1.62 83 65.9 0.58 25 3.5828 16.65 3 155.14 112 0.0832 1.36 78 64.1 0.62 20 3.1663 15.38 4 155.20 108 0.0837 1.76 63 61.1 0.58 21 3.0631 16.05 5 155.32 111 0.0829 1.56 74 64.5 0.48 21 3.4064 16.40 6 155.61 106 0.0833 1.67 80 66.2 0.47 22 3.1418 14.05 7 155.87 112 0.0839 1.55 74 61.0 0.52 24 3.1817 17.64 8 155.93 102 0.0828 1.52 85 65.2 0.61 19 3.4917 25.60 9 156.34 105 0.0823 1.63 94 67.6 0.48 21 3.8966 27.47 10 156.79 113 0.0833 1.52 85 65.4 0.51 25 3.5332 17.03 11 156.80 106 0.0834 1.69 88 65.1 0.58 23 3.0879 15.21 12 156.88 110 0.0832 1.40 86 67.0 0.58 24 3.4127 15.37 13 157.36 108 0.0819 1.68 90 70.7 0.76 27 4.2745 24.42 14 157.76 109 0.0827 1.67 88 68.0 0.49 25 3.9659 26.72 15 159.34 113 0.0834 1.66 90 65.3 0.56 22 3.9794 26.33 16 159.53 109 0.0838 1.57 82 68.0 0.58 21 3.3858 16.87 17 159.62 106 0.0837 1.79 99 68.5 0.61 21 3.0911 13.87 18 160.54 104 0.0837 1.66 96 68.4 0.57 25 3.5628 21.36 19 160.88 121 0.0848 1.98 86 65.2 0.54 21 3.3850 17.97 20 161.07 113 0.0842 1.70 85 66.7 0.59 26 3.6927 16.03 Ave 157.00 109 0.0832 1.63 85 65.8 0.56 23 3.4842 18.92 +/- 2.52 4 0.0008 0.13 8 2.4 0.06 2 0.3296 4.46 Min 151.62 102 0.0817 1.36 63 61.0 0.47 19 3.0631 13.87 Max 161.07 121 0.0848 1.98 99 70.7 0.76 27 4.2745 27.47 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 95 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle3.upl" read, 4842 upper limits, 8878 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12038 upper limits added, 212/549 at lower/upper bound, average 4.46 A. 5803 duplicate distance restraints deleted. 1558 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4677 upper limits, 8204 assignments. Distance bounds: All : 4677 100.0% Intraresidue, |i-j|=0 : 901 19.3% Sequential, |i-j|=1 : 1209 25.8% Short-range, |i-j|<=1 : 2110 45.1% Medium-range, 1<|i-j|<5: 1406 30.1% Long-range, |i-j|>=5 : 1161 24.8% Limit -2.99 A : 106 2.3% Limit 3.00-3.99 A : 1174 25.1% Limit 4.00-4.99 A : 1722 36.8% Limit 5.00-5.99 A : 1121 24.0% Limit 6.00- A : 554 11.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 25 s, f = 10.8080. Structure annealed in 25 s, f = 15.0035. Structure annealed in 25 s, f = 13.3623. Structure annealed in 25 s, f = 22.4484. Structure annealed in 25 s, f = 12.9363. Structure annealed in 25 s, f = 140.365. Structure annealed in 25 s, f = 13.6692. Structure annealed in 25 s, f = 15.3126. Structure annealed in 26 s, f = 10.7728. Structure annealed in 25 s, f = 7.06070. Structure annealed in 25 s, f = 10.7757. Structure annealed in 25 s, f = 10.1004. Structure annealed in 25 s, f = 13.0595. Structure annealed in 25 s, f = 10.1141. Structure annealed in 25 s, f = 9.65482. Structure annealed in 25 s, f = 12.5693. Structure annealed in 25 s, f = 13.4509. Structure annealed in 25 s, f = 9.01396. Structure annealed in 25 s, f = 9.07172. Structure annealed in 25 s, f = 13.6268. Structure annealed in 26 s, f = 287.366. Structure annealed in 25 s, f = 15.5946. Structure annealed in 25 s, f = 9.45546. Structure annealed in 26 s, f = 15.2747. Structure annealed in 25 s, f = 12.7286. Structure annealed in 26 s, f = 20.4601. Structure annealed in 25 s, f = 9.50622. Structure annealed in 25 s, f = 20.1484. Structure annealed in 25 s, f = 15.7378. Structure annealed in 25 s, f = 9.65550. Structure annealed in 25 s, f = 8.89381. Structure annealed in 25 s, f = 14.4489. Structure annealed in 25 s, f = 10.8873. Structure annealed in 25 s, f = 8.65170. Structure annealed in 26 s, f = 10.7623. Structure annealed in 26 s, f = 15.3201. Structure annealed in 25 s, f = 16.0446. Structure annealed in 25 s, f = 6.93947. Structure annealed in 25 s, f = 9.51303. Structure annealed in 26 s, f = 11.4536. Structure annealed in 25 s, f = 10.5461. Structure annealed in 25 s, f = 8.55741. Structure annealed in 25 s, f = 13.8766. Structure annealed in 25 s, f = 11.1474. Structure annealed in 25 s, f = 12.0280. Structure annealed in 25 s, f = 9.07155. Structure annealed in 25 s, f = 7.25572. Structure annealed in 25 s, f = 16.8523. Structure annealed in 25 s, f = 20.1704. Structure annealed in 25 s, f = 9.80958. Structure annealed in 25 s, f = 15.6016. Structure annealed in 25 s, f = 13.6408. Structure annealed in 25 s, f = 14.6142. Structure annealed in 25 s, f = 6.69563. Structure annealed in 24 s, f = 18.0712. Structure annealed in 25 s, f = 9.19614. Structure annealed in 25 s, f = 16.4370. Structure annealed in 25 s, f = 12.0210. Structure annealed in 25 s, f = 15.3351. Structure annealed in 26 s, f = 28.2131. Structure annealed in 25 s, f = 13.7188. Structure annealed in 25 s, f = 8.42033. Structure annealed in 25 s, f = 12.8057. Structure annealed in 25 s, f = 9.96964. Structure annealed in 25 s, f = 7.76189. Structure annealed in 25 s, f = 10.7049. Structure annealed in 25 s, f = 10.0241. Structure annealed in 25 s, f = 18.9508. Structure annealed in 25 s, f = 10.4275. Structure annealed in 25 s, f = 9.09987. Structure annealed in 25 s, f = 13.1434. Structure annealed in 26 s, f = 13.4438. Structure annealed in 25 s, f = 18.5611. Structure annealed in 25 s, f = 10.6918. Structure annealed in 25 s, f = 12.6797. Structure annealed in 25 s, f = 8.83031. Structure annealed in 25 s, f = 15.7303. Structure annealed in 25 s, f = 9.35019. Structure annealed in 25 s, f = 12.6986. Structure annealed in 25 s, f = 7.90552. Structure annealed in 25 s, f = 10.1806. Structure annealed in 25 s, f = 10.2247. Structure annealed in 25 s, f = 18.8426. Structure annealed in 25 s, f = 10.1750. Structure annealed in 25 s, f = 12.2954. Structure annealed in 25 s, f = 11.0758. Structure annealed in 25 s, f = 13.2956. Structure annealed in 25 s, f = 12.3743. Structure annealed in 25 s, f = 9.65880. Structure annealed in 25 s, f = 11.2018. Structure annealed in 25 s, f = 11.3348. Structure annealed in 25 s, f = 8.66208. Structure annealed in 25 s, f = 16.4942. Structure annealed in 25 s, f = 17.5267. Structure annealed in 25 s, f = 13.3156. Structure annealed in 25 s, f = 8.28950. Structure annealed in 25 s, f = 13.4289. 100 structures finished in 56 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.70 4 0.0128 0.52 9 16.8 0.33 3 1.3807 10.40 2 6.94 3 0.0129 0.43 9 17.3 0.31 3 1.3502 10.01 3 7.06 6 0.0137 0.53 8 16.6 0.31 4 1.4268 9.49 4 7.26 5 0.0139 0.54 8 16.5 0.33 6 1.5018 9.92 5 7.76 4 0.0129 0.47 10 19.5 0.33 6 1.6288 9.80 6 7.91 3 0.0140 0.47 10 19.1 0.32 3 1.5462 10.59 7 8.29 9 0.0153 0.73 7 18.8 0.30 2 1.3648 9.81 8 8.42 7 0.0151 0.78 9 18.5 0.33 2 1.3679 9.86 9 8.56 13 0.0161 0.83 6 17.7 0.31 3 1.3950 10.21 10 8.65 7 0.0148 0.81 11 19.7 0.33 4 1.5332 10.06 11 8.66 11 0.0161 0.69 7 17.7 0.32 5 1.4962 9.96 12 8.73 6 0.0159 1.16 8 18.6 0.33 3 1.4934 11.54 13 8.83 11 0.0165 0.65 6 18.0 0.33 2 1.3520 10.03 14 8.89 8 0.0147 0.65 14 18.7 0.36 3 1.2896 9.56 15 9.01 10 0.0161 0.49 6 18.2 0.33 6 1.6148 10.07 16 9.07 7 0.0165 1.12 8 18.0 0.33 3 1.5536 12.16 17 9.07 9 0.0154 0.47 10 20.2 0.31 3 1.5871 12.36 18 9.10 7 0.0157 0.53 9 19.1 0.33 7 1.7140 9.85 19 9.20 10 0.0159 0.63 9 19.3 0.33 7 1.7318 10.03 20 9.35 10 0.0159 0.53 10 19.9 0.33 7 1.7128 9.74 Ave 8.37 8 0.0150 0.65 9 18.4 0.33 4 1.5020 10.27 +/- 0.80 3 0.0012 0.20 2 1.1 0.01 2 0.1310 0.78 Min 6.70 3 0.0128 0.43 6 16.5 0.30 2 1.2896 9.49 Max 9.35 13 0.0165 1.16 14 20.2 0.36 7 1.7318 12.36 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 90 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle4.upl" read, 4677 upper limits, 8204 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 12015 upper limits added, 214/559 at lower/upper bound, average 4.46 A. 6095 duplicate distance restraints deleted. 1461 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4459 upper limits, 7125 assignments. Distance bounds: All : 4459 100.0% Intraresidue, |i-j|=0 : 888 19.9% Sequential, |i-j|=1 : 1168 26.2% Short-range, |i-j|<=1 : 2056 46.1% Medium-range, 1<|i-j|<5: 1337 30.0% Long-range, |i-j|>=5 : 1066 23.9% Limit -2.99 A : 105 2.4% Limit 3.00-3.99 A : 1120 25.1% Limit 4.00-4.99 A : 1612 36.2% Limit 5.00-5.99 A : 1068 24.0% Limit 6.00- A : 554 12.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 24 s, f = 3.62016. Structure annealed in 23 s, f = 14.5404. Structure annealed in 23 s, f = 13.2601. Structure annealed in 23 s, f = 4.02984. Structure annealed in 23 s, f = 6.59375. Structure annealed in 23 s, f = 4.38310. Structure annealed in 23 s, f = 12.2242. Structure annealed in 23 s, f = 4.89543. Structure annealed in 23 s, f = 3.55732. Structure annealed in 24 s, f = 5.72981. Structure annealed in 24 s, f = 86.7587. Structure annealed in 24 s, f = 8.56556. Structure annealed in 24 s, f = 4.42399. Structure annealed in 24 s, f = 6.44558. Structure annealed in 24 s, f = 8.29494. Structure annealed in 23 s, f = 4.76566. Structure annealed in 24 s, f = 5.19010. Structure annealed in 23 s, f = 5.66207. Structure annealed in 23 s, f = 6.50864. Structure annealed in 24 s, f = 6.78927. Structure annealed in 23 s, f = 7.04231. Structure annealed in 24 s, f = 10.1559. Structure annealed in 24 s, f = 6.13350. Structure annealed in 23 s, f = 6.54014. Structure annealed in 24 s, f = 10.4802. Structure annealed in 24 s, f = 11.3785. Structure annealed in 24 s, f = 13.0939. Structure annealed in 23 s, f = 9.26155. Structure annealed in 24 s, f = 138.638. Structure annealed in 23 s, f = 8.18355. Structure annealed in 24 s, f = 14.5836. Structure annealed in 23 s, f = 3.36877. Structure annealed in 23 s, f = 2.62093. Structure annealed in 24 s, f = 10.9247. Structure annealed in 24 s, f = 13.5300. Structure annealed in 24 s, f = 9.87879. Structure annealed in 23 s, f = 8.72876. Structure annealed in 24 s, f = 8.35201. Structure annealed in 23 s, f = 4.56473. Structure annealed in 24 s, f = 6.08748. Structure annealed in 24 s, f = 15.0183. Structure annealed in 25 s, f = 17.9478. Structure annealed in 25 s, f = 5.00923. Structure annealed in 24 s, f = 9.46510. Structure annealed in 23 s, f = 3.09078. Structure annealed in 24 s, f = 4.59428. Structure annealed in 23 s, f = 7.34771. Structure annealed in 23 s, f = 3.55418. Structure annealed in 24 s, f = 38.6742. Structure annealed in 24 s, f = 9.76360. Structure annealed in 24 s, f = 4.47946. Structure annealed in 23 s, f = 5.36935. Structure annealed in 23 s, f = 5.83990. Structure annealed in 24 s, f = 9.29273. Structure annealed in 23 s, f = 18.0848. Structure annealed in 23 s, f = 4.81963. Structure annealed in 23 s, f = 9.14177. Structure annealed in 23 s, f = 6.80933. Structure annealed in 23 s, f = 11.1032. Structure annealed in 23 s, f = 6.52152. Structure annealed in 24 s, f = 130.895. Structure annealed in 23 s, f = 4.82757. Structure annealed in 24 s, f = 3.79561. Structure annealed in 23 s, f = 7.53662. Structure annealed in 23 s, f = 4.96457. Structure annealed in 23 s, f = 14.4768. Structure annealed in 23 s, f = 3.96712. Structure annealed in 23 s, f = 3.72915. Structure annealed in 24 s, f = 12.7977. Structure annealed in 23 s, f = 8.95105. Structure annealed in 23 s, f = 3.13605. Structure annealed in 24 s, f = 48.7002. Structure annealed in 24 s, f = 18.0388. Structure annealed in 24 s, f = 28.6644. Structure annealed in 24 s, f = 19.6128. Structure annealed in 23 s, f = 4.04311. Structure annealed in 24 s, f = 11.8623. Structure annealed in 23 s, f = 7.85294. Structure annealed in 24 s, f = 4.87420. Structure annealed in 24 s, f = 21.7498. Structure annealed in 23 s, f = 5.13388. Structure annealed in 23 s, f = 7.09508. Structure annealed in 24 s, f = 14.8406. Structure annealed in 23 s, f = 4.07640. Structure annealed in 24 s, f = 131.573. Structure annealed in 24 s, f = 7.11994. Structure annealed in 23 s, f = 7.93726. Structure annealed in 23 s, f = 4.77116. Structure annealed in 23 s, f = 7.19385. Structure annealed in 23 s, f = 8.84240. Structure annealed in 23 s, f = 8.40917. Structure annealed in 23 s, f = 6.71201. Structure annealed in 24 s, f = 8.49138. Structure annealed in 24 s, f = 42.0038. Structure annealed in 24 s, f = 7.86200. Structure annealed in 23 s, f = 6.15315. Structure annealed in 23 s, f = 6.84589. Structure annealed in 23 s, f = 6.24920. Structure annealed in 23 s, f = 7.58958. 100 structures finished in 53 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.62 16 0.0066 0.30 4 9.2 0.30 3 1.0254 7.95 2 3.09 16 0.0071 0.34 5 10.6 0.33 2 1.0858 7.32 3 3.14 16 0.0082 0.40 4 9.6 0.30 3 1.2210 10.41 4 3.37 21 0.0089 0.45 5 10.2 0.28 3 1.1179 8.13 5 3.55 23 0.0100 0.64 5 9.6 0.33 3 1.1184 7.77 6 3.56 23 0.0089 0.35 4 10.6 0.33 3 1.3153 12.16 7 3.62 21 0.0100 0.50 5 10.2 0.29 3 0.9703 7.83 8 3.73 16 0.0112 0.57 4 8.7 0.31 2 0.8170 7.30 9 3.80 25 0.0094 0.59 4 11.6 0.30 2 1.1173 8.00 10 3.97 9 0.0112 1.00 5 8.9 0.35 2 0.8335 7.33 11 4.03 24 0.0097 0.39 7 11.4 0.30 2 1.0195 7.57 12 4.04 24 0.0113 0.80 6 10.0 0.31 2 1.1370 10.92 13 4.08 21 0.0101 0.59 6 10.5 0.38 2 0.9265 7.59 14 4.38 25 0.0110 0.56 7 11.7 0.30 2 0.9632 7.52 15 4.42 28 0.0114 0.66 6 11.2 0.33 3 1.1963 7.87 16 4.48 18 0.0123 1.00 4 10.3 0.31 3 1.1443 7.55 17 4.56 28 0.0117 0.58 7 10.9 0.33 2 1.0041 10.37 18 4.59 32 0.0123 0.50 7 11.0 0.30 2 1.0158 8.84 19 4.77 19 0.0125 0.89 7 10.8 0.29 2 0.8680 7.68 20 4.77 32 0.0124 0.59 6 10.9 0.35 2 1.1105 10.57 Ave 3.93 22 0.0103 0.59 5 10.4 0.32 2 1.0504 8.53 +/- 0.59 6 0.0017 0.20 1 0.8 0.02 0 0.1274 1.44 Min 2.62 9 0.0066 0.30 4 8.7 0.28 2 0.8170 7.30 Max 4.77 32 0.0125 1.00 7 11.7 0.38 3 1.3153 12.16 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 86 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11988 upper limits added, 212/560 at lower/upper bound, average 4.46 A. 6254 duplicate distance restraints deleted. 1416 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4318 upper limits, 6535 assignments. Distance bounds: All : 4318 100.0% Intraresidue, |i-j|=0 : 871 20.2% Sequential, |i-j|=1 : 1127 26.1% Short-range, |i-j|<=1 : 1998 46.3% Medium-range, 1<|i-j|<5: 1294 30.0% Long-range, |i-j|>=5 : 1026 23.8% Limit -2.99 A : 93 2.2% Limit 3.00-3.99 A : 1072 24.8% Limit 4.00-4.99 A : 1551 35.9% Limit 5.00-5.99 A : 1056 24.5% Limit 6.00- A : 546 12.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 23 s, f = 8.12537. Structure annealed in 23 s, f = 8.07031. Structure annealed in 22 s, f = 6.81246. Structure annealed in 23 s, f = 6.16541. Structure annealed in 23 s, f = 4.01136. Structure annealed in 23 s, f = 8.64482. Structure annealed in 22 s, f = 1.54336. Structure annealed in 23 s, f = 10.0113. Structure annealed in 23 s, f = 6.49469. Structure annealed in 23 s, f = 9.25092. Structure annealed in 23 s, f = 3.77929. Structure annealed in 22 s, f = 1.97105. Structure annealed in 23 s, f = 15.3197. Structure annealed in 23 s, f = 8.07443. Structure annealed in 22 s, f = 5.10025. Structure annealed in 24 s, f = 11.5837. Structure annealed in 22 s, f = 4.41891. Structure annealed in 22 s, f = 9.82715. Structure annealed in 23 s, f = 3.31501. Structure annealed in 23 s, f = 121.801. Structure annealed in 23 s, f = 3.71107. Structure annealed in 22 s, f = 3.57193. Structure annealed in 22 s, f = 3.19979. Structure annealed in 23 s, f = 26.1331. Structure annealed in 22 s, f = 3.58721. Structure annealed in 23 s, f = 4.94476. Structure annealed in 24 s, f = 3.46904. Structure annealed in 23 s, f = 1.88871. Structure annealed in 23 s, f = 16.6621. Structure annealed in 23 s, f = 98.9963. Structure annealed in 23 s, f = 6.93517. Structure annealed in 23 s, f = 3.68825. Structure annealed in 23 s, f = 3.30942. Structure annealed in 23 s, f = 1.62947. Structure annealed in 23 s, f = 1.39259. Structure annealed in 23 s, f = 7.47705. Structure annealed in 23 s, f = 5.14665. Structure annealed in 23 s, f = 3.42342. Structure annealed in 23 s, f = 4.89035. Structure annealed in 23 s, f = 9.84971. Structure annealed in 23 s, f = 13.8221. Structure annealed in 23 s, f = 3.26393. Structure annealed in 22 s, f = 3.66396. Structure annealed in 22 s, f = 5.57957. Structure annealed in 23 s, f = 3.08048. Structure annealed in 23 s, f = 7.98474. Structure annealed in 23 s, f = 122.160. Structure annealed in 23 s, f = 4.03265. Structure annealed in 23 s, f = 10.0674. Structure annealed in 22 s, f = 8.21487. Structure annealed in 23 s, f = 2.89310. Structure annealed in 23 s, f = 4.82707. Structure annealed in 23 s, f = 7.37817. Structure annealed in 23 s, f = 45.1502. Structure annealed in 22 s, f = 7.69560. Structure annealed in 22 s, f = 8.12362. Structure annealed in 23 s, f = 20.3544. Structure annealed in 23 s, f = 8.17186. Structure annealed in 23 s, f = 2.67320. Structure annealed in 23 s, f = 119.780. Structure annealed in 22 s, f = 3.71068. Structure annealed in 22 s, f = 9.12493. Structure annealed in 23 s, f = 3.91606. Structure annealed in 23 s, f = 5.03499. Structure annealed in 23 s, f = 99.2184. Structure annealed in 22 s, f = 2.11807. Structure annealed in 22 s, f = 3.19646. Structure annealed in 23 s, f = 7.72320. Structure annealed in 22 s, f = 4.29844. Structure annealed in 23 s, f = 3.20118. Structure annealed in 23 s, f = 7.92539. Structure annealed in 22 s, f = 1.43557. Structure annealed in 22 s, f = 5.01619. Structure annealed in 23 s, f = 5.23988. Structure annealed in 22 s, f = 18.4555. Structure annealed in 23 s, f = 13.5835. Structure annealed in 22 s, f = 2.00813. Structure annealed in 23 s, f = 6.55236. Structure annealed in 23 s, f = 44.5656. Structure annealed in 22 s, f = 8.57349. Structure annealed in 23 s, f = 9.15100. Structure annealed in 22 s, f = 7.83887. Structure annealed in 22 s, f = 13.8962. Structure annealed in 23 s, f = 12.2585. Structure annealed in 23 s, f = 7.77028. Structure annealed in 23 s, f = 8.38485. Structure annealed in 23 s, f = 8.08257. Structure annealed in 23 s, f = 5.50781. Structure annealed in 23 s, f = 25.4621. Structure annealed in 22 s, f = 4.20599. Structure annealed in 23 s, f = 6.41718. Structure annealed in 23 s, f = 3.98598. Structure annealed in 23 s, f = 5.07713. Structure annealed in 22 s, f = 6.81649. Structure annealed in 23 s, f = 8.59973. Structure annealed in 22 s, f = 5.17193. 100 structures finished in 51 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.39 6 0.0050 0.27 3 6.1 0.29 0 0.6094 4.95 2 1.44 2 0.0042 0.25 3 6.1 0.30 1 0.6317 5.85 3 1.54 9 0.0054 0.22 2 6.7 0.29 2 0.6790 5.82 4 1.63 6 0.0066 0.57 2 5.7 0.29 0 0.5556 4.85 5 1.89 4 0.0066 0.58 4 6.3 0.28 1 0.5645 5.08 6 1.97 7 0.0074 0.60 3 6.4 0.29 0 0.5476 4.82 7 2.01 5 0.0077 0.75 2 6.2 0.29 2 0.7779 7.92 8 2.12 18 0.0080 0.36 3 6.2 0.28 2 0.8003 7.84 9 2.67 18 0.0098 0.54 3 7.2 0.29 2 0.7104 6.05 10 2.89 13 0.0100 0.62 5 6.5 0.30 2 0.8388 8.64 11 3.08 21 0.0106 0.72 5 7.0 0.32 1 0.5563 5.13 12 3.20 23 0.0109 0.38 4 8.0 0.29 2 0.6961 6.13 13 3.20 20 0.0104 0.58 4 7.6 0.36 0 0.5362 4.83 14 3.20 15 0.0107 0.72 5 7.3 0.29 2 0.7529 7.68 15 3.26 17 0.0114 0.64 4 7.6 0.28 2 0.8604 6.77 16 3.31 22 0.0100 0.41 6 9.0 0.30 2 0.6769 5.81 17 3.31 11 0.0110 0.84 5 7.4 0.30 3 1.0586 7.78 18 3.42 15 0.0120 0.93 4 7.3 0.31 1 0.7900 5.57 19 3.47 23 0.0121 0.66 4 7.3 0.28 2 0.7935 6.23 20 3.57 21 0.0108 0.52 6 8.3 0.38 1 0.6268 5.74 Ave 2.63 14 0.0090 0.56 4 7.0 0.30 1 0.7032 6.17 +/- 0.76 7 0.0024 0.19 1 0.8 0.03 1 0.1301 1.17 Min 1.39 2 0.0042 0.22 2 5.7 0.28 0 0.5362 4.82 Max 3.57 23 0.0121 0.93 6 9.0 0.38 3 1.0586 8.64 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 85 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4318 upper limits, 6535 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3050 of 27028 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 3001 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12243 of 27028 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12091 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11735 of 27028 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11484 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11964 upper limits added, 212/566 at lower/upper bound, average 4.46 A. 6252 duplicate distance restraints deleted. 1970 ambiguous distance restraints replaced by 3069 unambiguous ones. 2746 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4065 upper limits, 4065 assignments. Distance bounds: All : 4065 100.0% Intraresidue, |i-j|=0 : 738 18.2% Sequential, |i-j|=1 : 1089 26.8% Short-range, |i-j|<=1 : 1827 44.9% Medium-range, 1<|i-j|<5: 1270 31.2% Long-range, |i-j|>=5 : 968 23.8% Limit -2.99 A : 73 1.8% Limit 3.00-3.99 A : 937 23.1% Limit 4.00-4.99 A : 1315 32.3% Limit 5.00-5.99 A : 1025 25.2% Limit 6.00- A : 715 17.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Distance restraint file "cycle7.upl" read, 4065 upper limits, 4065 assignments. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 1.78614. Structure annealed in 19 s, f = 5.31764. Structure annealed in 20 s, f = 9.76650. Structure annealed in 20 s, f = 9.94614. Structure annealed in 19 s, f = 7.56689. Structure annealed in 20 s, f = 5.39913. Structure annealed in 20 s, f = 10.3543. Structure annealed in 19 s, f = 3.20276. Structure annealed in 19 s, f = 6.54291. Structure annealed in 20 s, f = 5.62727. Structure annealed in 19 s, f = 9.27612. Structure annealed in 19 s, f = 4.32512. Structure annealed in 19 s, f = 6.86379. Structure annealed in 19 s, f = 9.54698. Structure annealed in 19 s, f = 9.86467. Structure annealed in 19 s, f = 1.87024. Structure annealed in 19 s, f = 8.20978. Structure annealed in 20 s, f = 8.46024. Structure annealed in 19 s, f = 4.03480. Structure annealed in 20 s, f = 8.24679. Structure annealed in 19 s, f = 1.88308. Structure annealed in 19 s, f = 9.70260. Structure annealed in 19 s, f = 1.73079. Structure annealed in 19 s, f = 3.30962. Structure annealed in 20 s, f = 1.79380. Structure annealed in 20 s, f = 107.664. Structure annealed in 19 s, f = 4.80033. Structure annealed in 19 s, f = 7.98737. Structure annealed in 19 s, f = 2.99680. Structure annealed in 19 s, f = 2.37888. Structure annealed in 19 s, f = 1.29672. Structure annealed in 19 s, f = 5.67677. Structure annealed in 19 s, f = 2.87896. Structure annealed in 19 s, f = 2.02430. Structure annealed in 19 s, f = 7.36356. Structure annealed in 19 s, f = 5.55733. Structure annealed in 20 s, f = 4.15906. Structure annealed in 20 s, f = 120.446. Structure annealed in 19 s, f = 1.43217. Structure annealed in 19 s, f = 2.77357. Structure annealed in 19 s, f = 3.35305. Structure annealed in 19 s, f = 5.03141. Structure annealed in 20 s, f = 118.061. Structure annealed in 19 s, f = 5.22743. Structure annealed in 19 s, f = 2.70260. Structure annealed in 20 s, f = 6.81289. Structure annealed in 19 s, f = 1.45526. Structure annealed in 19 s, f = 5.15725. Structure annealed in 20 s, f = 4.74113. Structure annealed in 20 s, f = 7.56684. Structure annealed in 20 s, f = 6.15737. Structure annealed in 20 s, f = 114.040. Structure annealed in 20 s, f = 49.4078. Structure annealed in 19 s, f = 8.57944. Structure annealed in 19 s, f = 7.84299. Structure annealed in 19 s, f = 11.0654. Structure annealed in 19 s, f = 5.51199. Structure annealed in 19 s, f = 1.23976. Structure annealed in 19 s, f = 2.90908. Structure annealed in 19 s, f = 13.6345. Structure annealed in 19 s, f = 7.22043. Structure annealed in 19 s, f = 7.05459. Structure annealed in 19 s, f = 6.12390. Structure annealed in 19 s, f = 6.42490. Structure annealed in 19 s, f = 1.72994. Structure annealed in 19 s, f = 4.58361. Structure annealed in 19 s, f = 6.44197. Structure annealed in 19 s, f = 3.16187. Structure annealed in 20 s, f = 7.73875. Structure annealed in 19 s, f = 2.05327. Structure annealed in 19 s, f = 5.43116. Structure annealed in 19 s, f = 2.55045. Structure annealed in 19 s, f = 4.48254. Structure annealed in 19 s, f = 6.83610. Structure annealed in 19 s, f = 6.06615. Structure annealed in 19 s, f = 5.29496. Structure annealed in 19 s, f = 2.04479. Structure annealed in 19 s, f = 1.30394. Structure annealed in 19 s, f = 3.85858. Structure annealed in 19 s, f = 15.8598. Structure annealed in 19 s, f = 8.88772. Structure annealed in 19 s, f = 5.21336. Structure annealed in 19 s, f = 5.97228. Structure annealed in 19 s, f = 9.61147. Structure annealed in 19 s, f = 1.41827. Structure annealed in 19 s, f = 3.29636. Structure annealed in 19 s, f = 11.3187. Structure annealed in 19 s, f = 1.69800. Structure annealed in 20 s, f = 9.60978. Structure annealed in 19 s, f = 9.54479. Structure annealed in 19 s, f = 10.3204. Structure annealed in 19 s, f = 4.01125. Structure annealed in 19 s, f = 2.96080. Structure annealed in 19 s, f = 5.99184. Structure annealed in 19 s, f = 6.24337. Structure annealed in 20 s, f = 5.46881. Structure annealed in 19 s, f = 1.46821. Structure annealed in 19 s, f = 5.78067. 100 structures finished in 44 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.24 5 0.0057 0.22 3 5.1 0.28 0 0.4328 3.88 2 1.30 8 0.0062 0.29 2 4.8 0.29 1 0.6378 6.25 3 1.30 10 0.0063 0.22 3 4.9 0.30 0 0.4382 3.69 4 1.42 13 0.0074 0.28 2 5.4 0.29 0 0.5130 4.76 5 1.43 9 0.0071 0.30 2 5.5 0.29 0 0.4636 3.92 6 1.46 11 0.0085 0.38 3 4.2 0.30 0 0.4829 4.86 7 1.47 13 0.0065 0.17 2 5.9 0.29 0 0.4409 3.45 8 1.48 11 0.0089 0.43 3 4.2 0.28 0 0.3711 3.17 9 1.70 13 0.0079 0.29 4 5.9 0.29 1 0.6745 5.12 10 1.73 13 0.0080 0.30 2 6.1 0.29 2 0.7113 6.35 11 1.73 11 0.0078 0.32 3 6.5 0.29 0 0.5837 4.54 12 1.79 15 0.0087 0.29 2 6.5 0.29 0 0.5414 4.27 13 1.79 12 0.0088 0.41 2 6.7 0.28 0 0.4765 3.46 14 1.87 10 0.0085 0.41 3 6.7 0.29 0 0.5431 4.96 15 1.88 14 0.0090 0.32 2 6.8 0.29 0 0.5691 3.89 16 2.02 6 0.0070 0.35 5 7.0 0.29 1 0.5891 5.42 17 2.04 15 0.0095 0.37 3 6.9 0.30 0 0.6150 4.56 18 2.05 18 0.0099 0.46 2 6.2 0.30 1 0.7079 6.56 19 2.38 22 0.0115 0.43 2 6.6 0.29 0 0.6388 4.21 20 2.55 14 0.0112 0.60 5 6.4 0.28 1 0.6904 6.45 Ave 1.73 12 0.0082 0.34 3 5.9 0.29 0 0.5561 4.69 +/- 0.35 4 0.0015 0.09 1 0.9 0.01 1 0.0993 1.03 Min 1.24 5 0.0057 0.17 2 4.2 0.28 0 0.3711 3.17 Max 2.55 22 0.0115 0.60 5 7.0 0.30 2 0.7113 6.56 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 80 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4065 upper limits, 4065 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 LYS HB2 HB3 0.8981 20 ******************** swapped 27 GLN HB2 HB3 0.9589 20 ******************** swapped 30 GLU HB2 HB3 1.2976 20 -------------------- as input 32 ILE HG12 HG13 2.8921 20 -------------------- as input 36 LYS HB2 HB3 1.2720 20 ******************** swapped 36 LYS HG2 HG3 0.5751 20 -------------------- as input 36 LYS HD2 HD3 1.6634 20 -------------------- as input 37 ILE HG12 HG13 0.9877 20 -------------------- as input 38 SER HB2 HB3 0.3015 20 -------------------- as input 39 LYS HB2 HB3 0.3095 20 -------------------- as input 39 LYS HG2 HG3 0.3498 20 -------------------- as input 42 LEU HB2 HB3 1.6602 20 ******************** swapped 44 GLU HG2 HG3 1.9072 20 ******************** swapped 47 ASP HB2 HB3 0.6593 20 ******************** swapped 49 LEU HB2 HB3 0.8871 20 -------------------- as input 53 LEU HB2 HB3 0.3605 20 ******************** swapped 53 LEU QD1 QD2 16.9358 20 -------------------- as input 55 GLU HB2 HB3 2.7633 20 -------------------- as input 56 PRO HD2 HD3 2.4989 20 -------------------- as input 58 PRO HB2 HB3 0.3295 20 -------------------- as input 58 PRO HG2 HG3 0.6824 20 -------------------- as input 58 PRO HD2 HD3 3.1555 20 -------------------- as input 61 GLN HB2 HB3 1.0661 20 -------------------- as input 62 LEU HB2 HB3 1.4941 20 -------------------- as input 66 GLY HA2 HA3 3.9626 20 -------------------- as input 67 HIS HB2 HB3 0.2596 20 ******************** swapped 68 GLN HB2 HB3 3.6878 20 ******************** swapped 68 GLN HG2 HG3 0.8475 20 -------------------- as input 69 LEU HB2 HB3 3.6155 20 ******************** swapped 70 LEU HB2 HB3 3.0380 20 ******************** swapped 71 ASP HB2 HB3 0.3594 20 -------------------- as input 73 CYS HB2 HB3 0.2963 20 -------------------- as input 75 GLY HA2 HA3 0.3966 20 -------------------- as input 76 TYR HB2 HB3 0.9349 20 ******************** swapped 80 ILE HG12 HG13 1.9674 20 ******************** swapped 81 PRO HB2 HB3 0.9282 20 ******************** swapped 81 PRO HD2 HD3 3.8527 20 -------------------- as input 82 GLN HG2 HG3 1.1925 20 ******************** swapped 84 ARG HB2 HB3 1.6291 20 -------------------- as input 85 ASN HB2 HB3 0.8257 20 ******************** swapped 86 LYS HB2 HB3 0.4945 20 -------------------- as input 86 LYS HG2 HG3 1.0891 20 ******************** swapped 87 PHE HB2 HB3 6.3260 20 -------------------- as input 90 ARG HB2 HB3 0.5593 20 -------------------- as input 90 ARG HG2 HG3 0.8508 20 -------------------- as input 91 GLU HB2 HB3 1.1055 20 ******************** swapped 91 GLU HG2 HG3 0.3279 20 -------------------- as input 95 LYS HB2 HB3 2.0953 20 -------------------- as input 96 LEU HB2 HB3 1.5477 20 -------------------- as input 97 GLU HB2 HB3 2.2140 20 ******************** swapped 97 GLU HG2 HG3 2.0911 20 -------------------- as input 98 LEU HB2 HB3 0.2025 20 -------------------- as input 100 LEU HB2 HB3 3.7738 20 -------------------- as input 101 GLN HB2 HB3 0.3671 20 -------------------- as input 101 GLN HG2 HG3 3.0092 20 ******************** swapped 101 GLN HE21 HE22 0.7811 20 ******************** swapped 102 GLU HB2 HB3 0.5937 20 ******************** swapped 102 GLU HG2 HG3 0.2463 20 ******************** swapped 103 LEU HB2 HB3 4.2180 20 -------------------- as input 104 GLN HB2 HB3 6.0068 20 -------------------- as input 104 GLN HE21 HE22 0.5396 20 ******************** swapped 111 GLY HA2 HA3 0.5091 20 -------------------- as input 113 PRO HB2 HB3 0.3394 20 ******************** swapped 113 PRO HG2 HG3 2.0446 20 ******************** swapped 113 PRO HD2 HD3 1.0311 20 -------------------- as input 114 GLY HA2 HA3 0.5424 20 -------------------- as input 116 ASN HB2 HB3 1.6014 20 -------------------- as input 116 ASN HD21 HD22 5.5848 20 ******************** swapped 117 PRO HB2 HB3 1.7978 20 ******************** swapped 119 LEU HB2 HB3 2.9113 20 ******************** swapped 120 ASN HD21 HD22 0.7960 20 -------------------- as input 121 ASN HD21 HD22 0.5216 20 -------------------- as input 122 LEU HB2 HB3 1.9781 20 ******************** swapped 123 LEU HB2 HB3 1.2190 20 ******************** swapped 125 CYS HB2 HB3 5.1468 20 -------------------- as input 127 GLN HB2 HB3 1.9497 20 ******************** swapped 128 GLU HB2 HB3 1.4100 20 ******************** swapped 129 ILE HG12 HG13 0.4328 20 ******************** swapped 131 ASP HB2 HB3 0.3518 20 -------------------- as input 134 GLN HG2 HG3 2.3164 20 -------------------- as input 134 GLN HE21 HE22 1.6784 20 ******************** swapped 135 ARG HG2 HG3 1.5615 20 -------------------- as input 82 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 106 stereospecific assignments. Number of modified restraints: 4065 Distance restraint file "final.upl" written, 4065 upper limits, 4065 assignments. Distance bounds: All : 4065 100.0% Intraresidue, |i-j|=0 : 768 18.9% Sequential, |i-j|=1 : 1075 26.4% Short-range, |i-j|<=1 : 1843 45.3% Medium-range, 1<|i-j|<5: 1264 31.1% Long-range, |i-j|>=5 : 958 23.6% Limit -2.99 A : 86 2.1% Limit 3.00-3.99 A : 974 24.0% Limit 4.00-4.99 A : 1378 33.9% Limit 5.00-5.99 A : 1005 24.7% Limit 6.00- A : 622 15.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 4.10378. Structure annealed in 20 s, f = 1.20923. Structure annealed in 20 s, f = 2.14001. Structure annealed in 20 s, f = 4.93909. Structure annealed in 20 s, f = 4.27279. Structure annealed in 19 s, f = 1.95882. Structure annealed in 20 s, f = 2.08776. Structure annealed in 20 s, f = 1.71279. Structure annealed in 19 s, f = 1.59627. Structure annealed in 20 s, f = 6.85372. Structure annealed in 19 s, f = 1.48607. Structure annealed in 20 s, f = 1.74049. Structure annealed in 19 s, f = 1.87381. Structure annealed in 19 s, f = 1.75814. Structure annealed in 20 s, f = 3.84858. Structure annealed in 20 s, f = 1.37326. Structure annealed in 20 s, f = 1.16825. Structure annealed in 20 s, f = 1.01709. Structure annealed in 20 s, f = 1.01005. Structure annealed in 20 s, f = 1.12892. Structure annealed in 20 s, f = 1.69072. Structure annealed in 19 s, f = 2.12383. Structure annealed in 19 s, f = 4.81699. Structure annealed in 20 s, f = 0.858978. Structure annealed in 20 s, f = 1.00870. Structure annealed in 19 s, f = 4.09062. Structure annealed in 20 s, f = 3.12768. Structure annealed in 20 s, f = 0.865553. Structure annealed in 20 s, f = 3.39869. Structure annealed in 19 s, f = 1.37946. Structure annealed in 20 s, f = 1.31380. Structure annealed in 20 s, f = 5.71770. Structure annealed in 20 s, f = 8.22481. Structure annealed in 20 s, f = 1.82521. Structure annealed in 20 s, f = 3.45108. Structure annealed in 20 s, f = 1.52446. Structure annealed in 20 s, f = 0.965169. Structure annealed in 20 s, f = 1.25489. Structure annealed in 20 s, f = 1.23190. Structure annealed in 20 s, f = 2.82652. Structure annealed in 20 s, f = 3.13099. Structure annealed in 19 s, f = 2.22771. Structure annealed in 20 s, f = 5.49635. Structure annealed in 19 s, f = 1.08514. Structure annealed in 20 s, f = 1.31813. Structure annealed in 19 s, f = 1.11992. Structure annealed in 20 s, f = 4.94175. Structure annealed in 20 s, f = 2.43350. Structure annealed in 20 s, f = 0.952158. Structure annealed in 19 s, f = 0.893377. Structure annealed in 19 s, f = 1.16552. Structure annealed in 20 s, f = 1.31842. Structure annealed in 20 s, f = 0.976810. Structure annealed in 20 s, f = 1.00528. Structure annealed in 20 s, f = 1.48428. Structure annealed in 19 s, f = 3.32423. Structure annealed in 20 s, f = 3.39576. Structure annealed in 20 s, f = 5.76670. Structure annealed in 19 s, f = 2.98946. Structure annealed in 20 s, f = 1.29163. Structure annealed in 20 s, f = 1.23482. Structure annealed in 19 s, f = 1.29450. Structure annealed in 19 s, f = 1.00403. Structure annealed in 20 s, f = 2.63252. Structure annealed in 20 s, f = 1.54988. Structure annealed in 20 s, f = 4.35995. Structure annealed in 20 s, f = 3.39123. Structure annealed in 20 s, f = 4.33026. Structure annealed in 19 s, f = 1.56606. Structure annealed in 20 s, f = 5.14814. Structure annealed in 20 s, f = 1.41384. Structure annealed in 19 s, f = 1.78226. Structure annealed in 19 s, f = 5.30179. Structure annealed in 19 s, f = 3.18017. Structure annealed in 20 s, f = 1.43808. Structure annealed in 20 s, f = 1.10398. Structure annealed in 19 s, f = 2.74723. Structure annealed in 19 s, f = 4.48481. Structure annealed in 19 s, f = 1.54727. Structure annealed in 20 s, f = 2.97616. Structure annealed in 20 s, f = 124.070. Structure annealed in 20 s, f = 1.04025. Structure annealed in 20 s, f = 19.7939. Structure annealed in 20 s, f = 0.935519. Structure annealed in 19 s, f = 4.99389. Structure annealed in 19 s, f = 1.87299. Structure annealed in 19 s, f = 0.955762. Structure annealed in 20 s, f = 1.19685. Structure annealed in 20 s, f = 1.88146. Structure annealed in 20 s, f = 2.20483. Structure annealed in 20 s, f = 0.873517. Structure annealed in 19 s, f = 1.95955. Structure annealed in 20 s, f = 1.68239. Structure annealed in 20 s, f = 135.436. Structure annealed in 19 s, f = 2.66734. Structure annealed in 19 s, f = 5.29726. Structure annealed in 20 s, f = 18.8416. 100 structures finished in 44 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.86 4 0.0044 0.24 2 3.5 0.28 0 0.3716 3.40 2 0.87 3 0.0036 0.19 2 3.8 0.28 0 0.3728 3.33 3 0.87 4 0.0039 0.20 2 4.0 0.28 0 0.3521 3.15 4 0.89 5 0.0039 0.20 3 3.8 0.27 0 0.3879 3.38 5 0.94 6 0.0052 0.24 2 3.5 0.28 0 0.3856 3.44 6 0.95 5 0.0045 0.22 2 3.9 0.28 0 0.3498 3.08 7 0.96 6 0.0045 0.19 2 4.0 0.28 0 0.4629 3.77 8 0.97 5 0.0049 0.23 3 3.7 0.27 0 0.3967 3.66 9 0.98 7 0.0051 0.24 2 3.8 0.28 0 0.3540 3.25 10 1.00 8 0.0053 0.24 2 3.9 0.27 0 0.4704 4.00 11 1.01 5 0.0041 0.18 3 4.4 0.28 0 0.3394 2.90 12 1.01 8 0.0045 0.17 2 4.5 0.28 0 0.3758 3.33 13 1.01 5 0.0050 0.29 3 3.7 0.28 0 0.3464 3.18 14 1.02 8 0.0053 0.24 2 3.9 0.28 0 0.3884 3.47 15 1.04 5 0.0046 0.19 2 4.2 0.29 0 0.4566 3.53 16 1.09 5 0.0056 0.31 3 4.1 0.28 0 0.3686 3.35 17 1.10 8 0.0053 0.24 2 4.4 0.29 0 0.4552 3.45 18 1.12 8 0.0054 0.22 2 4.3 0.28 0 0.4557 3.70 19 1.13 7 0.0055 0.26 2 4.5 0.28 0 0.4696 3.63 20 1.17 10 0.0054 0.20 2 4.7 0.28 0 0.4606 3.73 Ave 1.00 6 0.0048 0.22 2 4.0 0.28 0 0.4010 3.44 +/- 8.78E-02 2 0.0006 0.04 0 0.3 0.00 0 0.0468 0.26 Min 0.86 3 0.0036 0.17 2 3.5 0.27 0 0.3394 2.90 Max 1.17 10 0.0056 0.31 3 4.7 0.29 0 0.4704 4.00 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 109 12 0 0 2 104 17 0 0 3 105 16 0 0 4 107 14 0 0 5 112 9 0 0 6 105 16 0 0 7 105 16 0 0 8 106 15 0 0 9 106 15 0 0 10 110 11 0 0 11 107 14 0 0 12 108 13 0 0 13 107 14 0 0 14 108 13 0 0 15 109 12 0 0 16 103 18 0 0 17 106 15 0 0 18 110 11 0 0 19 104 17 0 0 20 107 14 0 0 all 88.3% 11.7% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 56 s Total computation time: 626 s *** ERROR: Illegal command "~". Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. CB CG CB-CG Ptrans Pcis Result PRO 56: 29.23 27.58 1.66 1.000 0.000 trans PRO 58: 32.16 27.78 4.38 1.000 0.000 trans =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11969 upper limits added, 214/564 at lower/upper bound, average 4.46 A. 6244 duplicate distance restraints deleted. 1441 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4284 upper limits, 6424 assignments. Distance bounds: All : 4284 100.0% Intraresidue, |i-j|=0 : 881 20.6% Sequential, |i-j|=1 : 1115 26.0% Short-range, |i-j|<=1 : 1996 46.6% Medium-range, 1<|i-j|<5: 1291 30.1% Long-range, |i-j|>=5 : 997 23.3% Limit -2.99 A : 93 2.2% Limit 3.00-3.99 A : 1079 25.2% Limit 4.00-4.99 A : 1514 35.3% Limit 5.00-5.99 A : 1046 24.4% Limit 6.00- A : 552 12.9% Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 22 s, f = 19.0434. Structure annealed in 22 s, f = 10.1207. Structure annealed in 22 s, f = 1.67742. Structure annealed in 22 s, f = 5.60485. Structure annealed in 22 s, f = 2.46820. Structure annealed in 22 s, f = 6.38016. Structure annealed in 22 s, f = 2.04246. Structure annealed in 22 s, f = 3.18970. Structure annealed in 22 s, f = 6.34966. Structure annealed in 22 s, f = 3.38475. Structure annealed in 22 s, f = 6.27294. Structure annealed in 22 s, f = 7.73933. Structure annealed in 22 s, f = 1.45736. Structure annealed in 22 s, f = 7.44563. Structure annealed in 22 s, f = 6.57677. Structure annealed in 22 s, f = 1.44317. Structure annealed in 22 s, f = 6.86025. Structure annealed in 22 s, f = 2.08884. Structure annealed in 22 s, f = 1.94309. Structure annealed in 22 s, f = 2.87545. Structure annealed in 22 s, f = 5.87587. Structure annealed in 22 s, f = 1.03184. Structure annealed in 22 s, f = 3.23005. Structure annealed in 22 s, f = 4.59960. Structure annealed in 22 s, f = 6.51662. Structure annealed in 22 s, f = 2.96035. Structure annealed in 22 s, f = 4.42342. Structure annealed in 23 s, f = 12.1542. Structure annealed in 22 s, f = 3.38640. Structure annealed in 22 s, f = 7.65536. Structure annealed in 22 s, f = 1.67157. Structure annealed in 22 s, f = 7.34775. Structure annealed in 22 s, f = 5.69828. Structure annealed in 22 s, f = 2.41120. Structure annealed in 22 s, f = 3.34586. Structure annealed in 22 s, f = 3.85507. Structure annealed in 22 s, f = 8.15665. Structure annealed in 23 s, f = 11.3278. Structure annealed in 22 s, f = 2.38159. Structure annealed in 22 s, f = 3.23801. Structure annealed in 22 s, f = 2.93186. Structure annealed in 22 s, f = 1.90558. Structure annealed in 22 s, f = 6.18032. Structure annealed in 22 s, f = 5.63801. Structure annealed in 23 s, f = 11.7434. Structure annealed in 23 s, f = 8.79369. Structure annealed in 22 s, f = 4.82785. Structure annealed in 22 s, f = 0.633403. Structure annealed in 22 s, f = 6.01403. Structure annealed in 22 s, f = 5.61386. Structure annealed in 22 s, f = 1.02623. Structure annealed in 22 s, f = 9.98919. Structure annealed in 22 s, f = 3.62057. Structure annealed in 22 s, f = 1.32055. Structure annealed in 22 s, f = 2.19738. Structure annealed in 22 s, f = 14.4532. Structure annealed in 22 s, f = 8.53579. Structure annealed in 22 s, f = 2.94661. Structure annealed in 23 s, f = 3.14452. Structure annealed in 22 s, f = 3.62561. Structure annealed in 22 s, f = 2.50958. Structure annealed in 22 s, f = 5.95037. Structure annealed in 22 s, f = 3.25443. Structure annealed in 23 s, f = 2.83648. Structure annealed in 23 s, f = 3.75688. Structure annealed in 22 s, f = 4.56722. Structure annealed in 22 s, f = 3.18661. Structure annealed in 22 s, f = 6.64114. Structure annealed in 22 s, f = 4.96609. Structure annealed in 22 s, f = 2.69849. Structure annealed in 22 s, f = 2.38280. Structure annealed in 22 s, f = 2.63522. Structure annealed in 22 s, f = 2.02510. Structure annealed in 22 s, f = 6.15261. Structure annealed in 22 s, f = 2.37749. Structure annealed in 22 s, f = 1.28576. Structure annealed in 22 s, f = 3.22301. Structure annealed in 22 s, f = 3.50241. Structure annealed in 22 s, f = 5.05092. Structure annealed in 22 s, f = 1.40608. Structure annealed in 22 s, f = 5.95479. Structure annealed in 22 s, f = 7.22830. Structure annealed in 22 s, f = 6.81865. Structure annealed in 22 s, f = 1.73289. Structure annealed in 22 s, f = 7.78069. Structure annealed in 22 s, f = 3.85975. Structure annealed in 22 s, f = 2.34193. Structure annealed in 22 s, f = 1.95502. Structure annealed in 22 s, f = 1.52052. Structure annealed in 22 s, f = 2.82594. Structure annealed in 22 s, f = 1.09859. Structure annealed in 22 s, f = 2.28444. Structure annealed in 22 s, f = 2.98360. Structure annealed in 23 s, f = 37.1482. Structure annealed in 22 s, f = 1.92178. 100 structures finished in 49 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.63 3 0.0028 0.20 2 2.6 0.30 0 0.2375 2.18 2 1.03 2 0.0055 0.58 2 3.2 0.30 0 0.2537 2.30 3 1.03 10 0.0053 0.37 2 3.9 0.31 0 0.2658 2.41 4 1.10 7 0.0051 0.22 2 4.6 0.31 0 0.4456 4.00 5 1.29 8 0.0071 0.45 2 3.6 0.27 0 0.2760 2.56 6 1.32 6 0.0068 0.55 2 3.2 0.28 1 0.7156 8.00 7 1.41 7 0.0076 0.45 2 3.5 0.28 0 0.2638 2.43 8 1.44 4 0.0071 0.61 2 4.0 0.30 0 0.2635 2.29 9 1.46 8 0.0080 0.59 2 3.8 0.27 0 0.3062 2.83 10 1.52 9 0.0069 0.43 2 4.9 0.27 0 0.3505 2.84 11 1.67 11 0.0077 0.50 2 4.9 0.27 0 0.3651 2.76 12 1.68 8 0.0083 0.63 3 4.0 0.31 0 0.2610 2.37 13 1.73 10 0.0082 0.64 3 4.3 0.31 0 0.2506 2.22 14 1.91 14 0.0082 0.50 2 5.8 0.30 0 0.2856 2.40 15 1.92 13 0.0094 0.61 2 4.2 0.31 0 0.3694 2.55 16 1.94 9 0.0094 0.69 2 4.8 0.31 0 0.2895 2.59 17 1.96 15 0.0080 0.50 3 5.8 0.30 0 0.3074 2.61 18 2.03 9 0.0086 0.53 4 5.3 0.28 0 0.3611 3.00 19 2.04 18 0.0090 0.51 3 5.4 0.31 0 0.2830 2.33 20 2.09 15 0.0102 0.60 2 4.2 0.31 0 0.4106 3.92 Ave 1.56 9 0.0075 0.51 2 4.3 0.29 0 0.3281 2.93 +/- 0.40 4 0.0017 0.13 1 0.9 0.01 0 0.1051 1.26 Min 0.63 2 0.0028 0.20 2 2.6 0.27 0 0.2375 2.18 Max 2.09 18 0.0102 0.69 4 5.8 0.31 1 0.7156 8.00 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 85 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4284 upper limits, 6424 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3054 of 27031 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 3007 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12241 of 27031 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12090 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11736 of 27031 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11481 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11963 upper limits added, 214/563 at lower/upper bound, average 4.46 A. 6236 duplicate distance restraints deleted. 1980 ambiguous distance restraints replaced by 3055 unambiguous ones. 2767 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4035 upper limits, 4035 assignments. Distance bounds: All : 4035 100.0% Intraresidue, |i-j|=0 : 731 18.1% Sequential, |i-j|=1 : 1072 26.6% Short-range, |i-j|<=1 : 1803 44.7% Medium-range, 1<|i-j|<5: 1283 31.8% Long-range, |i-j|>=5 : 949 23.5% Limit -2.99 A : 76 1.9% Limit 3.00-3.99 A : 936 23.2% Limit 4.00-4.99 A : 1304 32.3% Limit 5.00-5.99 A : 1019 25.3% Limit 6.00- A : 700 17.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 100.304. Structure annealed in 19 s, f = 5.22178. Structure annealed in 19 s, f = 3.88949. Structure annealed in 19 s, f = 9.97513. Structure annealed in 19 s, f = 150.776. Structure annealed in 20 s, f = 135.351. Structure annealed in 19 s, f = 4.72829. Structure annealed in 19 s, f = 7.67466. Structure annealed in 19 s, f = 4.17115. Structure annealed in 19 s, f = 2.35959. Structure annealed in 19 s, f = 3.48959. Structure annealed in 19 s, f = 4.95299. Structure annealed in 19 s, f = 10.7400. Structure annealed in 19 s, f = 2.57711. Structure annealed in 19 s, f = 11.6959. Structure annealed in 19 s, f = 4.90257. Structure annealed in 19 s, f = 5.17696. Structure annealed in 19 s, f = 5.17018. Structure annealed in 19 s, f = 6.49990. Structure annealed in 19 s, f = 2.93167. Structure annealed in 19 s, f = 4.40072. Structure annealed in 19 s, f = 5.29167. Structure annealed in 19 s, f = 0.904361. Structure annealed in 19 s, f = 8.48306. Structure annealed in 19 s, f = 11.1167. Structure annealed in 19 s, f = 5.41786. Structure annealed in 19 s, f = 6.58792. Structure annealed in 19 s, f = 6.54533. Structure annealed in 19 s, f = 7.74529. Structure annealed in 19 s, f = 5.76714. Structure annealed in 20 s, f = 348.250. Structure annealed in 20 s, f = 5.61430. Structure annealed in 19 s, f = 9.95750. Structure annealed in 19 s, f = 4.49430. Structure annealed in 19 s, f = 7.40060. Structure annealed in 19 s, f = 1.92856. Structure annealed in 19 s, f = 5.65238. Structure annealed in 19 s, f = 5.13872. Structure annealed in 19 s, f = 5.27473. Structure annealed in 19 s, f = 7.28165. Structure annealed in 19 s, f = 2.06615. Structure annealed in 19 s, f = 2.08618. Structure annealed in 19 s, f = 4.73464. Structure annealed in 19 s, f = 5.63924. Structure annealed in 19 s, f = 2.13942. Structure annealed in 19 s, f = 6.54706. Structure annealed in 19 s, f = 9.73897. Structure annealed in 19 s, f = 3.81149. Structure annealed in 19 s, f = 7.01416. Structure annealed in 19 s, f = 9.34794. Structure annealed in 19 s, f = 4.52014. Structure annealed in 19 s, f = 2.84780. Structure annealed in 19 s, f = 5.85898. Structure annealed in 19 s, f = 2.66204. Structure annealed in 20 s, f = 103.669. Structure annealed in 19 s, f = 4.49671. Structure annealed in 19 s, f = 4.97424. Structure annealed in 19 s, f = 9.19013. Structure annealed in 19 s, f = 10.3142. Structure annealed in 19 s, f = 9.51812. Structure annealed in 19 s, f = 2.29892. Structure annealed in 19 s, f = 10.7442. Structure annealed in 19 s, f = 6.63946. Structure annealed in 19 s, f = 6.78373. Structure annealed in 20 s, f = 13.1148. Structure annealed in 19 s, f = 6.45007. Structure annealed in 19 s, f = 3.59716. Structure annealed in 19 s, f = 1.76021. Structure annealed in 19 s, f = 3.48207. Structure annealed in 19 s, f = 9.11980. Structure annealed in 19 s, f = 4.96076. Structure annealed in 19 s, f = 5.33303. Structure annealed in 19 s, f = 1.52126. Structure annealed in 19 s, f = 1.23333. Structure annealed in 19 s, f = 3.60165. Structure annealed in 19 s, f = 11.5560. Structure annealed in 20 s, f = 104.103. Structure annealed in 19 s, f = 7.40427. Structure annealed in 19 s, f = 8.48772. Structure annealed in 20 s, f = 12.8722. Structure annealed in 19 s, f = 3.49017. Structure annealed in 19 s, f = 4.04673. Structure annealed in 19 s, f = 1.72136. Structure annealed in 19 s, f = 0.984932. Structure annealed in 19 s, f = 7.22624. Structure annealed in 19 s, f = 2.24006. Structure annealed in 19 s, f = 5.07700. Structure annealed in 19 s, f = 5.48924. Structure annealed in 19 s, f = 11.0841. Structure annealed in 19 s, f = 8.25510. Structure annealed in 19 s, f = 3.64539. Structure annealed in 19 s, f = 2.66318. Structure annealed in 19 s, f = 3.00502. Structure annealed in 20 s, f = 110.206. Structure annealed in 19 s, f = 5.26006. Structure annealed in 19 s, f = 7.60881. Structure annealed in 19 s, f = 4.58047. Structure annealed in 19 s, f = 5.10856. 100 structures finished in 46 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.90 2 0.0048 0.32 2 4.2 0.30 0 0.3208 2.04 2 0.98 6 0.0058 0.32 2 4.2 0.30 0 0.2689 1.93 3 1.23 9 0.0075 0.31 2 4.6 0.29 0 0.3760 3.04 4 1.47 12 0.0080 0.26 2 5.7 0.29 0 0.3880 2.91 5 1.52 9 0.0094 0.63 2 4.6 0.30 0 0.4393 3.47 6 1.67 13 0.0091 0.33 2 6.1 0.28 0 0.4363 2.89 7 1.72 12 0.0104 0.63 2 4.7 0.30 0 0.3532 2.54 8 1.76 9 0.0096 0.43 3 5.5 0.29 0 0.2921 2.04 9 1.93 14 0.0110 0.48 3 5.2 0.30 0 0.4359 3.12 10 2.07 14 0.0109 0.44 2 6.8 0.30 0 0.3610 2.15 11 2.09 21 0.0114 0.37 2 6.1 0.30 0 0.3901 2.96 12 2.14 19 0.0108 0.50 2 7.0 0.30 0 0.5836 4.43 13 2.24 16 0.0120 0.64 2 5.6 0.30 0 0.3590 2.93 14 2.30 15 0.0116 0.63 3 5.5 0.30 0 0.4449 4.20 15 2.36 16 0.0124 0.58 2 6.2 0.30 0 0.3859 2.76 16 2.58 19 0.0125 0.62 3 6.7 0.29 0 0.4084 2.74 17 2.66 19 0.0132 0.44 4 5.3 0.33 0 0.2350 1.76 18 2.66 22 0.0127 0.44 3 7.8 0.30 0 0.3922 2.60 19 2.85 21 0.0144 0.64 2 6.6 0.30 0 0.5027 4.23 20 2.93 23 0.0147 0.63 3 5.3 0.30 0 0.3272 3.11 Ave 2.00 15 0.0106 0.48 2 5.7 0.30 0 0.3850 2.89 +/- 0.58 6 0.0026 0.13 1 1.0 0.01 0 0.0775 0.73 Min 0.90 2 0.0048 0.26 2 4.2 0.28 0 0.2350 1.76 Max 2.93 23 0.0147 0.64 4 7.8 0.33 0 0.5836 4.43 Cut 0.10 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, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4035 upper limits, 4035 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 LYS HB2 HB3 2.3571 20 ******************** swapped 26 LYS HB2 HB3 0.5310 20 -------------------- as input 27 GLN HB2 HB3 0.5004 20 ******************** swapped 31 LYS HB2 HB3 0.2542 20 -------------------- as input 32 ILE HG12 HG13 5.0346 20 -------------------- as input 36 LYS HB2 HB3 0.7848 20 ******************** swapped 36 LYS HG2 HG3 0.4651 20 -------------------- as input 36 LYS HD2 HD3 1.4094 20 -------------------- as input 37 ILE HG12 HG13 0.7023 20 -------------------- as input 39 LYS HB2 HB3 0.3201 20 -------------------- as input 42 LEU HB2 HB3 2.4610 20 ******************** swapped 44 GLU HG2 HG3 0.5855 20 ******************** swapped 47 ASP HB2 HB3 0.8520 20 ******************** swapped 49 LEU HB2 HB3 0.6617 20 -------------------- as input 53 LEU HB2 HB3 0.2967 20 ******************** swapped 53 LEU QD1 QD2 18.2648 20 -------------------- as input 55 GLU HB2 HB3 1.5762 20 -------------------- as input 55 GLU HG2 HG3 0.6738 20 -------------------- as input 56 PRO HD2 HD3 2.9805 20 -------------------- as input 58 PRO HG2 HG3 0.6828 20 -------------------- as input 58 PRO HD2 HD3 4.1974 20 -------------------- as input 61 GLN HB2 HB3 0.7926 20 -------------------- as input 62 LEU HB2 HB3 1.1339 20 -------------------- as input 66 GLY HA2 HA3 3.5622 20 -------------------- as input 67 HIS HB2 HB3 0.2109 20 ******************** swapped 68 GLN HB2 HB3 1.4123 20 ******************** swapped 68 GLN HG2 HG3 0.9988 20 -------------------- as input 69 LEU HB2 HB3 3.9012 20 ******************** swapped 70 LEU HB2 HB3 6.2312 20 ******************** swapped 72 TYR HB2 HB3 0.3449 20 -------------------- as input 73 CYS HB2 HB3 0.2836 20 -------------------- as input 76 TYR HB2 HB3 0.8567 20 ******************** swapped 80 ILE HG12 HG13 2.9227 20 ******************** swapped 81 PRO HB2 HB3 0.9179 20 ******************** swapped 81 PRO HD2 HD3 0.2662 20 -------------------- as input 84 ARG HB2 HB3 1.4245 20 -------------------- as input 86 LYS HB2 HB3 2.2721 20 -------------------- as input 87 PHE HB2 HB3 4.0167 20 -------------------- as input 90 ARG HB2 HB3 0.2196 20 -------------------- as input 90 ARG HG2 HG3 0.5759 20 -------------------- as input 91 GLU HB2 HB3 1.4251 20 ******************** swapped 91 GLU HG2 HG3 0.6668 20 -------------------- as input 95 LYS HB2 HB3 4.5277 20 -------------------- as input 96 LEU HB2 HB3 2.0597 20 -------------------- as input 97 GLU HB2 HB3 1.6047 20 ******************** swapped 97 GLU HG2 HG3 1.1714 20 -------------------- as input 100 LEU HB2 HB3 3.1304 20 -------------------- as input 101 GLN HB2 HB3 0.5981 20 -------------------- as input 101 GLN HG2 HG3 0.9607 20 ******************** swapped 101 GLN HE21 HE22 0.5478 20 ******************** swapped 102 GLU HB2 HB3 0.5044 20 ******************** swapped 102 GLU HG2 HG3 0.4060 20 ******************** swapped 103 LEU HB2 HB3 4.0684 20 -------------------- as input 104 GLN HB2 HB3 4.4158 20 -------------------- as input 104 GLN HG2 HG3 1.0374 20 -------------------- as input 104 GLN HE21 HE22 0.3535 20 ******************** swapped 113 PRO HB2 HB3 0.3072 20 ******************** swapped 113 PRO HG2 HG3 1.6172 20 ******************** swapped 113 PRO HD2 HD3 1.6125 20 -------------------- as input 114 GLY HA2 HA3 0.6453 20 -------------------- as input 117 PRO HB2 HB3 1.3608 20 ******************** swapped 117 PRO HG2 HG3 0.3069 20 -------------------- as input 119 LEU HB2 HB3 1.6338 20 ******************** swapped 120 ASN HD21 HD22 0.9129 20 -------------------- as input 121 ASN HB2 HB3 0.7791 20 ******************** swapped 122 LEU HB2 HB3 2.6001 20 ******************** swapped 123 LEU HB2 HB3 1.1388 20 ******************** swapped 127 GLN HB2 HB3 1.9818 20 ******************** swapped 127 GLN HG2 HG3 0.7233 20 -------------------- as input 128 GLU HB2 HB3 3.8569 20 ******************** swapped 128 GLU HG2 HG3 1.9273 20 -------------------- as input 129 ILE HG12 HG13 0.6898 20 ******************** swapped 131 ASP HB2 HB3 0.9992 20 -------------------- as input 134 GLN HB2 HB3 1.0948 20 -------------------- as input 134 GLN HG2 HG3 5.0952 20 -------------------- as input 134 GLN HE21 HE22 1.7392 20 ******************** swapped 135 ARG HG2 HG3 0.3010 20 -------------------- as input 77 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 101 stereospecific assignments. Number of modified restraints: 4014 Distance restraint file "final.upl" written, 4014 upper limits, 4014 assignments. Distance bounds: All : 4014 100.0% Intraresidue, |i-j|=0 : 742 18.5% Sequential, |i-j|=1 : 1064 26.5% Short-range, |i-j|<=1 : 1806 45.0% Medium-range, 1<|i-j|<5: 1263 31.5% Long-range, |i-j|>=5 : 945 23.5% Limit -2.99 A : 86 2.1% Limit 3.00-3.99 A : 983 24.5% Limit 4.00-4.99 A : 1358 33.8% Limit 5.00-5.99 A : 992 24.7% Limit 6.00- A : 595 14.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. 101 stereospecific assignments defined. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 2.08520. Structure annealed in 20 s, f = 1.65250. Structure annealed in 20 s, f = 0.691879. Structure annealed in 20 s, f = 1.73381. Structure annealed in 20 s, f = 1.99283. Structure annealed in 20 s, f = 14.6821. Structure annealed in 20 s, f = 0.499192. Structure annealed in 20 s, f = 0.967919. Structure annealed in 20 s, f = 1.11210. Structure annealed in 20 s, f = 1.38297. Structure annealed in 20 s, f = 1.56476. Structure annealed in 20 s, f = 2.82433. Structure annealed in 20 s, f = 1.46256. Structure annealed in 20 s, f = 0.589534. Structure annealed in 19 s, f = 0.749927. Structure annealed in 20 s, f = 2.72731. Structure annealed in 20 s, f = 5.51700. Structure annealed in 20 s, f = 0.849672. Structure annealed in 20 s, f = 1.10027. Structure annealed in 20 s, f = 1.04474. Structure annealed in 20 s, f = 1.08806. Structure annealed in 20 s, f = 2.58500. Structure annealed in 20 s, f = 2.42564. Structure annealed in 20 s, f = 8.03308. Structure annealed in 20 s, f = 2.55587. Structure annealed in 20 s, f = 0.940326. Structure annealed in 20 s, f = 0.883115. Structure annealed in 20 s, f = 0.783162. Structure annealed in 20 s, f = 2.15136. Structure annealed in 20 s, f = 5.69778. Structure annealed in 20 s, f = 1.44742. Structure annealed in 20 s, f = 1.19805. Structure annealed in 20 s, f = 0.570121. Structure annealed in 20 s, f = 1.32183. Structure annealed in 20 s, f = 1.41334. Structure annealed in 20 s, f = 3.60009. Structure annealed in 20 s, f = 1.73779. Structure annealed in 20 s, f = 0.794177. Structure annealed in 20 s, f = 1.69571. Structure annealed in 20 s, f = 1.54346. Structure annealed in 20 s, f = 0.705981. Structure annealed in 20 s, f = 0.792904. Structure annealed in 19 s, f = 1.68418. Structure annealed in 20 s, f = 0.730358. Structure annealed in 20 s, f = 38.5467. Structure annealed in 20 s, f = 0.741111. Structure annealed in 20 s, f = 13.1203. Structure annealed in 20 s, f = 1.43467. Structure annealed in 20 s, f = 2.63500. Structure annealed in 19 s, f = 1.06275. Structure annealed in 20 s, f = 1.30824. Structure annealed in 20 s, f = 3.47726. Structure annealed in 20 s, f = 1.19807. Structure annealed in 20 s, f = 7.55718. Structure annealed in 20 s, f = 0.864003. Structure annealed in 19 s, f = 3.76162. Structure annealed in 20 s, f = 1.88380. Structure annealed in 20 s, f = 14.1506. Structure annealed in 20 s, f = 1.06230. Structure annealed in 20 s, f = 3.96016. Structure annealed in 19 s, f = 2.21858. Structure annealed in 20 s, f = 1.91368. Structure annealed in 20 s, f = 0.650122. Structure annealed in 20 s, f = 0.995123. Structure annealed in 20 s, f = 2.81724. Structure annealed in 20 s, f = 1.19261. Structure annealed in 20 s, f = 1.11462. Structure annealed in 20 s, f = 0.932252. Structure annealed in 19 s, f = 1.10651. Structure annealed in 19 s, f = 1.36377. Structure annealed in 19 s, f = 3.67264. Structure annealed in 20 s, f = 1.45635. Structure annealed in 20 s, f = 0.562150. Structure annealed in 20 s, f = 1.09062. Structure annealed in 20 s, f = 1.00487. Structure annealed in 20 s, f = 1.26463. Structure annealed in 20 s, f = 2.89772. Structure annealed in 20 s, f = 1.96550. Structure annealed in 20 s, f = 2.00828. Structure annealed in 20 s, f = 4.73877. Structure annealed in 19 s, f = 2.58821. Structure annealed in 20 s, f = 2.86345. Structure annealed in 20 s, f = 1.74467. Structure annealed in 20 s, f = 3.00361. Structure annealed in 20 s, f = 2.25132. Structure annealed in 19 s, f = 3.90004. Structure annealed in 19 s, f = 2.34593. Structure annealed in 20 s, f = 0.693432. Structure annealed in 20 s, f = 1.63902. Structure annealed in 20 s, f = 1.06476. Structure annealed in 20 s, f = 0.721711. Structure annealed in 19 s, f = 2.96011. Structure annealed in 19 s, f = 0.795494. Structure annealed in 20 s, f = 1.42292. Structure annealed in 20 s, f = 0.981835. Structure annealed in 20 s, f = 2.18068. 100 structures finished in 45 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.50 0 0.0014 0.09 2 2.4 0.30 0 0.2314 1.80 2 0.56 1 0.0022 0.11 2 2.7 0.31 0 0.2186 1.65 3 0.57 2 0.0028 0.12 2 2.7 0.31 0 0.2207 1.63 4 0.59 2 0.0027 0.17 2 2.9 0.29 0 0.2509 1.77 5 0.65 3 0.0035 0.18 2 3.3 0.29 0 0.2434 1.79 6 0.69 5 0.0038 0.21 2 3.0 0.31 0 0.2396 1.83 7 0.69 5 0.0041 0.25 2 3.1 0.30 0 0.2988 2.11 8 0.71 4 0.0038 0.21 2 3.3 0.29 0 0.2234 1.59 9 0.72 3 0.0042 0.23 2 3.5 0.30 0 0.2927 2.21 10 0.73 3 0.0035 0.16 2 3.5 0.31 0 0.2409 1.83 11 0.74 3 0.0032 0.21 2 3.4 0.31 0 0.2468 1.71 12 0.75 5 0.0041 0.17 2 3.5 0.29 0 0.2418 1.76 13 0.78 2 0.0033 0.18 3 3.5 0.31 0 0.2953 2.01 14 0.79 6 0.0038 0.17 2 3.4 0.31 0 0.2962 2.27 15 0.79 6 0.0048 0.22 2 3.5 0.29 0 0.2261 1.46 16 0.80 7 0.0044 0.21 2 3.6 0.31 0 0.2688 2.11 17 0.85 6 0.0050 0.23 2 3.6 0.29 0 0.2898 2.11 18 0.86 4 0.0046 0.31 2 3.7 0.29 0 0.2701 1.94 19 0.88 6 0.0051 0.24 2 3.7 0.30 0 0.2403 1.70 20 0.93 8 0.0057 0.27 2 4.0 0.29 0 0.2810 2.20 Ave 0.73 4 0.0038 0.20 2 3.3 0.30 0 0.2558 1.88 +/- 0.11 2 0.0010 0.05 0 0.4 0.01 0 0.0273 0.23 Min 0.50 0 0.0014 0.09 2 2.4 0.29 0 0.2186 1.46 Max 0.93 8 0.0057 0.31 3 4.0 0.31 0 0.2988 2.27 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 109 12 0 0 2 111 10 0 0 3 106 15 0 0 4 109 12 0 0 5 104 17 0 0 6 108 13 0 0 7 105 16 0 0 8 107 14 0 0 9 103 18 0 0 10 106 15 0 0 11 108 13 0 0 12 109 12 0 0 13 106 15 0 0 14 104 17 0 0 15 109 11 1 0 16 107 14 0 0 17 108 13 0 0 18 108 13 0 0 19 107 14 0 0 20 106 15 0 0 all 88.4% 11.5% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 56 s Total computation time: 224 s *** ERROR: Illegal command "~". ======================= Check ======================== Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HD2 HE1 HIS 4 HD2 HE1 HIS 5 H HD2 HE1 HIS 6 H HD2 HE1 HIS 7 H HD2 HE1 HIS 8 H HD2 HE1 SER 9 H HIS 10 H HE1 ASN 13 H GLY 14 H ALA 15 H ALA 16 H GLY 17 H THR 18 H LYS 19 H VAL 20 H LEU 22 H THR 25 H LYS 26 H GLN 27 H ALA 28 H SER 33 H ALA 34 H ASP 35 H LYS 36 H ILE 37 H SER 38 H LYS 39 H CYS 45 HG LEU 53 H ASN 59 H SER 60 H GLN 61 H LEU 62 H VAL 63 H ASP 64 H THR 65 H HIS 67 H HE1 CYS 73 HG TYR 76 H VAL 77 H ASP 78 H CYS 79 H HG GLN 82 H THR 83 H LYS 86 H PHE 87 H HZ PHE 89 H GLN 104 H SER 106 H SER 107 H ALA 108 H ALA 109 H GLY 111 H VAL 112 H GLY 114 H THR 115 H ASN 116 H VAL 118 H LEU 119 H ASN 120 H CYS 125 HG ARG 135 H 84 missing chemical shifts, completeness 88.6%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1851 0.000 0.000 0.295 0.007 1 0.030 2 2362 0.000 0.000 0.118 0.002 1 0.020 3 2362 0.000 0.001 2.628 0.054 1 0.400 Atom Residue Shift Median Deviation Peaks N ARG 84 120.079 120.079 2.628 20 H ARG 84 8.993 8.997 0.118 24 HB3 LEU 123 1.859 1.875 0.295 3 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 11202 2 -0.118 H ARG 84 11202 3 2.628 N ARG 84 11570 1 -0.295 HB3 LEU 123 3 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4247 0.000 0.000 0.016 0.001 0 0.030 2 6026 0.000 0.000 0.016 0.001 0 0.020 3 6026 0.000 0.000 0.001 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 : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atom Shift Dev Mean +/- Minimum Maximum CA PRO 81 40.662 16.20 62.85 1.37 59.50 66.30 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3533 0.000 0.000 0.118 0.003 3 0.030 2 5601 0.000 0.000 0.195 0.008 16 0.020 3 5601 0.000 0.000 0.173 0.007 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 PRO 81 2.139 2.252 0.195 19 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11257 2 0.113 HB2 PRO 81 11258 1 0.118 HB2 PRO 81 11259 1 0.111 HB2 PRO 81 11259 2 0.113 HB2 PRO 81 11260 2 0.113 HB2 PRO 81 11261 2 0.113 HB2 PRO 81 11264 2 0.113 HB2 PRO 81 11265 2 0.113 HB2 PRO 81 11266 2 0.113 HB2 PRO 81 11270 1 0.111 HB2 PRO 81 11270 2 -0.195 HB2 PRO 81 11272 2 0.113 HB2 PRO 81 11274 2 -0.195 HB2 PRO 81 11275 2 -0.195 HB2 PRO 81 11276 2 -0.195 HB2 PRO 81 11277 2 -0.195 HB2 PRO 81 11278 2 -0.195 HB2 PRO 81 11279 2 -0.195 HB2 PRO 81 11281 2 0.113 HB2 PRO 81 19 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 CB CG CB-CG Ptrans Pcis Result PRO 56: 29.23 27.58 1.66 1.000 0.000 trans PRO 58: 32.16 27.78 4.38 1.000 0.000 trans =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11938 upper limits added, 214/559 at lower/upper bound, average 4.46 A. 6242 duplicate distance restraints deleted. 1434 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4262 upper limits, 6409 assignments. Distance bounds: All : 4262 100.0% Intraresidue, |i-j|=0 : 886 20.8% Sequential, |i-j|=1 : 1113 26.1% Short-range, |i-j|<=1 : 1999 46.9% Medium-range, 1<|i-j|<5: 1284 30.1% Long-range, |i-j|>=5 : 979 23.0% Limit -2.99 A : 98 2.3% Limit 3.00-3.99 A : 1078 25.3% Limit 4.00-4.99 A : 1496 35.1% Limit 5.00-5.99 A : 1046 24.5% Limit 6.00- A : 544 12.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Structure annealed in 22 s, f = 2.35942. Structure annealed in 23 s, f = 7.24041. Structure annealed in 22 s, f = 4.27054. Structure annealed in 22 s, f = 5.11629. Structure annealed in 23 s, f = 6.92238. Structure annealed in 22 s, f = 3.54329. Structure annealed in 22 s, f = 1.30030. Structure annealed in 22 s, f = 1.01963. Structure annealed in 23 s, f = 5.19138. Structure annealed in 23 s, f = 6.42733. Structure annealed in 23 s, f = 1.28078. Structure annealed in 23 s, f = 15.3494. Structure annealed in 23 s, f = 10.4756. Structure annealed in 23 s, f = 8.60841. Structure annealed in 22 s, f = 5.50770. Structure annealed in 23 s, f = 2.08161. Structure annealed in 23 s, f = 2.62107. Structure annealed in 22 s, f = 2.26059. Structure annealed in 22 s, f = 0.962208. Structure annealed in 22 s, f = 1.42766. Structure annealed in 22 s, f = 3.56010. Structure annealed in 22 s, f = 2.86949. Structure annealed in 22 s, f = 8.91857. Structure annealed in 22 s, f = 8.67231. Structure annealed in 22 s, f = 1.29523. Structure annealed in 23 s, f = 3.41555. Structure annealed in 22 s, f = 6.49477. Structure annealed in 22 s, f = 7.26124. Structure annealed in 22 s, f = 2.32191. Structure annealed in 23 s, f = 127.653. Structure annealed in 22 s, f = 6.66503. Structure annealed in 22 s, f = 2.74366. Structure annealed in 22 s, f = 2.05722. Structure annealed in 22 s, f = 3.73911. Structure annealed in 22 s, f = 5.17827. Structure annealed in 22 s, f = 2.53584. Structure annealed in 22 s, f = 1.20736. Structure annealed in 23 s, f = 135.562. Structure annealed in 22 s, f = 3.03364. Structure annealed in 22 s, f = 7.64055. Structure annealed in 22 s, f = 7.68630. Structure annealed in 22 s, f = 2.68269. Structure annealed in 22 s, f = 11.7573. Structure annealed in 22 s, f = 5.54913. Structure annealed in 22 s, f = 4.49362. Structure annealed in 23 s, f = 1.07079. Structure annealed in 22 s, f = 1.60156. Structure annealed in 22 s, f = 7.19014. Structure annealed in 22 s, f = 3.77554. Structure annealed in 22 s, f = 1.40539. Structure annealed in 22 s, f = 19.3902. Structure annealed in 22 s, f = 0.636449. Structure annealed in 22 s, f = 2.52151. Structure annealed in 22 s, f = 3.02782. Structure annealed in 22 s, f = 5.86880. Structure annealed in 23 s, f = 5.99783. Structure annealed in 22 s, f = 2.06522. Structure annealed in 22 s, f = 5.47809. Structure annealed in 22 s, f = 6.39950. Structure annealed in 22 s, f = 1.68873. Structure annealed in 22 s, f = 2.49349. Structure annealed in 22 s, f = 5.65044. Structure annealed in 22 s, f = 1.59182. Structure annealed in 22 s, f = 2.07181. Structure annealed in 22 s, f = 4.05110. Structure annealed in 22 s, f = 3.68334. Structure annealed in 22 s, f = 1.32832. Structure annealed in 22 s, f = 12.0799. Structure annealed in 23 s, f = 5.35909. Structure annealed in 22 s, f = 7.69757. Structure annealed in 22 s, f = 5.87036. Structure annealed in 22 s, f = 0.547379. Structure annealed in 22 s, f = 87.4060. Structure annealed in 22 s, f = 3.89766. Structure annealed in 22 s, f = 6.60596. Structure annealed in 23 s, f = 9.03677. Structure annealed in 22 s, f = 17.3869. Structure annealed in 22 s, f = 1.00079. Structure annealed in 22 s, f = 7.32768. Structure annealed in 22 s, f = 7.09971. Structure annealed in 22 s, f = 5.95765. Structure annealed in 23 s, f = 132.495. Structure annealed in 22 s, f = 4.11668. Structure annealed in 22 s, f = 8.10019. Structure annealed in 22 s, f = 4.34855. Structure annealed in 23 s, f = 8.48212. Structure annealed in 22 s, f = 1.53482. Structure annealed in 22 s, f = 2.33074. Structure annealed in 22 s, f = 3.50105. Structure annealed in 22 s, f = 12.5475. Structure annealed in 22 s, f = 5.75826. Structure annealed in 22 s, f = 2.88192. Structure annealed in 22 s, f = 2.51450. 100 structures finished in 54 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.55 0 0.0021 0.08 0 0.0021 0.02 2 2.8 0.29 0 0.2165 1.73 2 0.64 2 0.0025 0.19 0 0.0007 0.01 2 2.8 0.29 0 0.2208 1.68 3 0.64 1 0.0029 0.11 0 0.0012 0.01 2 3.0 0.29 0 0.2173 1.70 4 0.96 6 0.0046 0.27 0 0.0018 0.01 2 3.9 0.29 0 0.2711 2.14 5 1.00 6 0.0051 0.38 0 0.0006 0.00 2 3.8 0.29 0 0.3793 3.42 6 1.02 10 0.0056 0.24 0 0.0012 0.01 2 3.6 0.29 0 0.2152 1.74 7 1.07 7 0.0046 0.21 0 0.0004 0.00 3 4.3 0.29 0 0.2555 2.13 8 1.21 8 0.0062 0.37 0 0.0011 0.01 3 3.8 0.29 0 0.2165 1.68 9 1.28 17 0.0070 0.31 0 0.0030 0.03 2 3.8 0.29 1 0.5111 5.93 10 1.30 11 0.0067 0.38 0 0.0011 0.01 3 3.6 0.30 0 0.2749 1.80 11 1.30 7 0.0057 0.42 0 0.0012 0.01 3 4.4 0.29 0 0.3672 4.04 12 1.33 6 0.0046 0.19 0 0.0020 0.01 5 5.4 0.29 0 0.2197 1.70 13 1.41 7 0.0072 0.63 0 0.0049 0.04 2 4.3 0.29 0 0.2669 1.59 14 1.43 5 0.0062 0.39 0 0.0018 0.02 3 3.9 0.29 0 0.2102 1.69 15 1.53 16 0.0061 0.20 0 0.0022 0.02 2 5.9 0.29 1 0.6163 5.11 16 1.58 9 0.0062 0.37 0 0.0005 0.00 3 5.3 0.32 0 0.2167 1.79 17 1.59 13 0.0070 0.41 0 0.0013 0.01 4 4.9 0.29 0 0.2126 1.81 18 1.60 12 0.0076 0.41 0 0.0022 0.02 2 4.8 0.29 0 0.3931 3.91 19 1.69 7 0.0082 0.63 0 0.0018 0.02 3 4.3 0.29 0 0.2120 1.77 20 1.74 17 0.0083 0.50 0 0.0017 0.01 2 5.2 0.29 0 0.3340 2.25 Ave 1.24 8 0.0057 0.33 0 0.0017 0.01 3 4.2 0.29 0 0.2914 2.48 +/- 0.35 5 0.0017 0.15 0 0.0010 0.01 1 0.8 0.01 0 0.1094 1.25 Min 0.55 0 0.0021 0.08 0 0.0004 0.00 2 2.8 0.29 0 0.2102 1.59 Max 1.74 17 0.0083 0.63 0 0.0049 0.04 5 5.9 0.32 1 0.6163 5.93 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 105 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, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4262 upper limits, 6409 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3054 of 27050 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 3006 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12248 of 27050 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12087 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11748 of 27050 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11481 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11940 upper limits added, 214/562 at lower/upper bound, average 4.46 A. 6209 duplicate distance restraints deleted. 1996 ambiguous distance restraints replaced by 3118 unambiguous ones. 2795 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4058 upper limits, 4058 assignments. Distance bounds: All : 4058 100.0% Intraresidue, |i-j|=0 : 740 18.2% Sequential, |i-j|=1 : 1085 26.7% Short-range, |i-j|<=1 : 1825 45.0% Medium-range, 1<|i-j|<5: 1283 31.6% Long-range, |i-j|>=5 : 950 23.4% Limit -2.99 A : 82 2.0% Limit 3.00-3.99 A : 942 23.2% Limit 4.00-4.99 A : 1291 31.8% Limit 5.00-5.99 A : 1016 25.0% Limit 6.00- A : 727 17.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 174.359. Structure annealed in 19 s, f = 0.924457. Structure annealed in 19 s, f = 0.768319. Structure annealed in 20 s, f = 2.52800. Structure annealed in 19 s, f = 3.52844. Structure annealed in 19 s, f = 4.90235. Structure annealed in 19 s, f = 1.16682. Structure annealed in 19 s, f = 2.36861. Structure annealed in 19 s, f = 8.95164. Structure annealed in 19 s, f = 3.74225. Structure annealed in 19 s, f = 7.25357. Structure annealed in 19 s, f = 2.64281. Structure annealed in 20 s, f = 190.443. Structure annealed in 19 s, f = 5.45122. Structure annealed in 19 s, f = 7.60957. Structure annealed in 19 s, f = 4.92890. Structure annealed in 19 s, f = 3.06852. Structure annealed in 19 s, f = 10.7871. Structure annealed in 19 s, f = 0.755325. Structure annealed in 19 s, f = 7.07710. Structure annealed in 19 s, f = 0.845826. Structure annealed in 19 s, f = 3.98982. Structure annealed in 19 s, f = 19.0866. Structure annealed in 19 s, f = 16.7911. Structure annealed in 19 s, f = 7.70032. Structure annealed in 19 s, f = 1.40949. Structure annealed in 19 s, f = 2.04685. Structure annealed in 19 s, f = 8.76511. Structure annealed in 19 s, f = 5.54166. Structure annealed in 19 s, f = 7.80574. Structure annealed in 20 s, f = 4.57059. Structure annealed in 19 s, f = 1.07514. Structure annealed in 19 s, f = 5.79348. Structure annealed in 19 s, f = 8.96235. Structure annealed in 20 s, f = 14.1866. Structure annealed in 19 s, f = 1.91424. Structure annealed in 19 s, f = 4.98925. Structure annealed in 19 s, f = 2.16854. Structure annealed in 19 s, f = 5.06138. Structure annealed in 19 s, f = 7.41821. Structure annealed in 19 s, f = 10.2818. Structure annealed in 19 s, f = 6.40227. Structure annealed in 19 s, f = 8.52230. Structure annealed in 19 s, f = 0.754946. Structure annealed in 19 s, f = 3.12565. Structure annealed in 19 s, f = 6.13357. Structure annealed in 19 s, f = 5.93293. Structure annealed in 19 s, f = 1.61977. Structure annealed in 19 s, f = 1.84730. Structure annealed in 19 s, f = 3.64037. Structure annealed in 19 s, f = 101.249. Structure annealed in 19 s, f = 8.04314. Structure annealed in 19 s, f = 0.795334. Structure annealed in 19 s, f = 43.0123. Structure annealed in 19 s, f = 3.86619. Structure annealed in 19 s, f = 1.65911. Structure annealed in 19 s, f = 5.31431. Structure annealed in 19 s, f = 6.90190. Structure annealed in 20 s, f = 4.80017. Structure annealed in 19 s, f = 5.20637. Structure annealed in 19 s, f = 18.9809. Structure annealed in 19 s, f = 2.93362. Structure annealed in 19 s, f = 0.601050. Structure annealed in 20 s, f = 7.52707. Structure annealed in 19 s, f = 5.50956. Structure annealed in 19 s, f = 6.49198. Structure annealed in 19 s, f = 5.98937. Structure annealed in 19 s, f = 13.3826. Structure annealed in 19 s, f = 3.34458. Structure annealed in 19 s, f = 3.79840. Structure annealed in 19 s, f = 4.42218. Structure annealed in 19 s, f = 9.11891. Structure annealed in 19 s, f = 0.799371. Structure annealed in 19 s, f = 8.00269. Structure annealed in 19 s, f = 3.72053. Structure annealed in 19 s, f = 4.32984. Structure annealed in 19 s, f = 0.863681. Structure annealed in 19 s, f = 3.25814. Structure annealed in 19 s, f = 5.70811. Structure annealed in 19 s, f = 2.46288. Structure annealed in 19 s, f = 6.04710. Structure annealed in 19 s, f = 2.26949. Structure annealed in 19 s, f = 10.9326. Structure annealed in 19 s, f = 5.50391. Structure annealed in 19 s, f = 3.81753. Structure annealed in 19 s, f = 4.88526. Structure annealed in 19 s, f = 4.94435. Structure annealed in 19 s, f = 0.995955. Structure annealed in 19 s, f = 6.66470. Structure annealed in 19 s, f = 7.77769. Structure annealed in 19 s, f = 0.864956. Structure annealed in 19 s, f = 8.75389. Structure annealed in 19 s, f = 8.64328. Structure annealed in 20 s, f = 411.091. Structure annealed in 19 s, f = 4.75135. Structure annealed in 19 s, f = 3.25280. 100 structures finished in 48 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.60 4 0.0037 0.14 0 0.0006 0.00 2 2.8 0.29 0 0.2069 1.61 2 0.75 6 0.0053 0.28 0 0.0011 0.01 2 2.8 0.29 0 0.2538 1.94 3 0.76 5 0.0042 0.19 0 0.0009 0.01 2 3.4 0.29 0 0.2600 1.79 4 0.77 4 0.0042 0.15 0 0.0008 0.01 2 3.6 0.29 0 0.2150 1.60 5 0.80 8 0.0056 0.32 0 0.0010 0.01 2 2.9 0.29 0 0.2208 1.71 6 0.80 4 0.0057 0.41 0 0.0014 0.01 2 3.0 0.29 0 0.2359 1.92 7 0.85 4 0.0036 0.15 0 0.0011 0.01 3 3.5 0.29 0 0.2482 1.99 8 0.86 5 0.0058 0.42 0 0.0014 0.01 2 2.9 0.29 0 0.2220 1.65 9 0.86 6 0.0062 0.45 0 0.0018 0.01 2 3.1 0.29 0 0.2237 1.54 10 0.92 3 0.0063 0.45 0 0.0010 0.01 2 3.3 0.29 0 0.2052 1.42 11 1.00 5 0.0059 0.30 0 0.0022 0.02 2 4.0 0.29 0 0.2241 1.65 12 1.05 6 0.0078 0.45 0 0.0016 0.01 2 3.1 0.29 0 0.2413 1.88 13 1.08 3 0.0057 0.32 0 0.0019 0.01 3 4.3 0.29 0 0.2587 1.65 14 1.17 11 0.0072 0.27 0 0.0026 0.02 2 4.8 0.30 0 0.3057 2.13 15 1.28 8 0.0061 0.29 0 0.0026 0.02 4 4.3 0.29 0 0.1994 1.32 16 1.41 11 0.0085 0.49 0 0.0013 0.01 2 4.6 0.29 0 0.2532 1.51 17 1.62 12 0.0090 0.34 0 0.0012 0.01 2 5.4 0.29 0 0.2747 1.91 18 1.66 14 0.0098 0.46 0 0.0037 0.03 3 4.5 0.29 0 0.2510 1.41 19 1.78 7 0.0104 0.67 0 0.0013 0.01 3 4.2 0.29 0 0.2124 1.31 20 1.85 16 0.0107 0.52 0 0.0021 0.02 2 4.8 0.29 0 0.2642 1.47 Ave 1.09 7 0.0066 0.35 0 0.0016 0.01 2 3.8 0.29 0 0.2388 1.67 +/- 0.37 4 0.0021 0.14 0 0.0007 0.01 1 0.8 0.00 0 0.0264 0.23 Min 0.60 3 0.0036 0.14 0 0.0006 0.00 2 2.8 0.29 0 0.1994 1.31 Max 1.85 16 0.0107 0.67 0 0.0037 0.03 4 5.4 0.30 0 0.3057 2.13 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 98 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4058 upper limits, 4058 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 LYS HB2 HB3 1.8866 20 ******************** swapped 27 GLN HB2 HB3 0.3087 20 ******************** swapped 27 GLN HG2 HG3 0.3440 20 ******************** swapped 30 GLU HB2 HB3 2.3923 20 -------------------- as input 31 LYS HB2 HB3 0.2255 20 -------------------- as input 32 ILE HG12 HG13 3.4960 20 -------------------- as input 36 LYS HB2 HB3 1.0636 20 ******************** swapped 36 LYS HG2 HG3 0.5939 20 -------------------- as input 36 LYS HD2 HD3 1.4195 20 -------------------- as input 37 ILE HG12 HG13 0.9463 20 -------------------- as input 38 SER HB2 HB3 0.3136 20 -------------------- as input 39 LYS HB2 HB3 0.4223 20 -------------------- as input 42 LEU HB2 HB3 2.2874 20 ******************** swapped 43 LEU HB2 HB3 0.2627 20 -------------------- as input 44 GLU HG2 HG3 0.4042 20 ******************** swapped 47 ASP HB2 HB3 1.1820 20 ******************** swapped 49 LEU HB2 HB3 0.4129 20 -------------------- as input 53 LEU HB2 HB3 0.2508 20 ******************** swapped 53 LEU QD1 QD2 19.0979 20 -------------------- as input 55 GLU HB2 HB3 1.5054 20 -------------------- as input 55 GLU HG2 HG3 0.6570 20 -------------------- as input 56 PRO HD2 HD3 2.6902 20 -------------------- as input 58 PRO HG2 HG3 0.5772 20 -------------------- as input 58 PRO HD2 HD3 3.8359 20 -------------------- as input 61 GLN HB2 HB3 1.0876 20 -------------------- as input 62 LEU HB2 HB3 2.5719 20 -------------------- as input 64 ASP HB2 HB3 1.6692 20 ******************** swapped 66 GLY HA2 HA3 4.4793 20 -------------------- as input 67 HIS HB2 HB3 0.2274 20 ******************** swapped 68 GLN HB2 HB3 1.0899 20 ******************** swapped 68 GLN HG2 HG3 0.8368 20 -------------------- as input 68 GLN HE21 HE22 0.6189 20 -------------------- as input 69 LEU HB2 HB3 2.6240 20 ******************** swapped 70 LEU HB2 HB3 6.6963 20 ******************** swapped 72 TYR HB2 HB3 0.3740 20 -------------------- as input 73 CYS HB2 HB3 0.6084 20 -------------------- as input 75 GLY HA2 HA3 0.5871 20 -------------------- as input 76 TYR HB2 HB3 0.9752 20 ******************** swapped 80 ILE HG12 HG13 0.5821 20 ******************** swapped 81 PRO HB2 HB3 0.9230 20 ******************** swapped 81 PRO HD2 HD3 0.5712 20 -------------------- as input 84 ARG HB2 HB3 0.8779 20 -------------------- as input 85 ASN HB2 HB3 0.2281 20 ******************** swapped 86 LYS HB2 HB3 2.0681 20 -------------------- as input 87 PHE HB2 HB3 6.4761 20 -------------------- as input 90 ARG HG2 HG3 0.8010 20 -------------------- as input 91 GLU HB2 HB3 0.9762 20 ******************** swapped 91 GLU HG2 HG3 0.6141 20 -------------------- as input 95 LYS HB2 HB3 3.2013 20 -------------------- as input 96 LEU HB2 HB3 1.1975 20 ******************** swapped 97 GLU HB2 HB3 1.3179 20 ******************** swapped 97 GLU HG2 HG3 2.3856 20 -------------------- as input 100 LEU HB2 HB3 4.9303 20 -------------------- as input 101 GLN HB2 HB3 0.4955 20 -------------------- as input 101 GLN HG2 HG3 2.8580 20 ******************** swapped 101 GLN HE21 HE22 1.3324 20 ******************** swapped 102 GLU HB2 HB3 0.6816 20 ******************** swapped 102 GLU HG2 HG3 0.4761 20 ******************** swapped 103 LEU HB2 HB3 5.2185 20 -------------------- as input 104 GLN HB2 HB3 5.3110 20 -------------------- as input 104 GLN HG2 HG3 1.4509 20 -------------------- as input 104 GLN HE21 HE22 0.4010 20 ******************** swapped 111 GLY HA2 HA3 1.5843 20 -------------------- as input 113 PRO HB2 HB3 0.3333 20 ******************** swapped 113 PRO HG2 HG3 2.0631 20 ******************** swapped 113 PRO HD2 HD3 1.1939 20 -------------------- as input 114 GLY HA2 HA3 0.9011 20 -------------------- as input 117 PRO HB2 HB3 1.9316 20 ******************** swapped 117 PRO HG2 HG3 0.3197 20 -------------------- as input 119 LEU HB2 HB3 4.0070 20 ******************** swapped 120 ASN HD21 HD22 2.6706 20 -------------------- as input 122 LEU HB2 HB3 2.7812 20 ******************** swapped 123 LEU HB2 HB3 1.2167 20 ******************** swapped 125 CYS HB2 HB3 7.1392 20 -------------------- as input 127 GLN HB2 HB3 1.5297 20 ******************** swapped 127 GLN HE21 HE22 0.2348 20 ******************** swapped 128 GLU HB2 HB3 2.5640 20 ******************** swapped 129 ILE HG12 HG13 0.8594 20 ******************** swapped 131 ASP HB2 HB3 0.7537 20 -------------------- as input 134 GLN HG2 HG3 5.2481 20 -------------------- as input 134 GLN HE21 HE22 1.5213 20 ******************** swapped 81 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 105 stereospecific assignments. Number of modified restraints: 4143 Distance restraint file "final.upl" written, 4061 upper limits, 4061 assignments. Distance bounds: All : 4143 100.0% Intraresidue, |i-j|=0 : 764 18.4% Sequential, |i-j|=1 : 1085 26.2% Short-range, |i-j|<=1 : 1849 44.6% Medium-range, 1<|i-j|<5: 1353 32.7% Long-range, |i-j|>=5 : 941 22.7% Limit -2.99 A : 173 4.2% Limit 3.00-3.99 A : 987 23.8% Limit 4.00-4.99 A : 1356 32.7% Limit 5.00-5.99 A : 996 24.0% Limit 6.00- A : 631 15.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Structure annealed in 20 s, f = 1.51579. Structure annealed in 19 s, f = 1.09023. Structure annealed in 20 s, f = 1.57060. Structure annealed in 20 s, f = 1.11842. Structure annealed in 20 s, f = 0.772231. Structure annealed in 20 s, f = 2.04269. Structure annealed in 20 s, f = 1.66428. Structure annealed in 20 s, f = 0.764296. Structure annealed in 20 s, f = 86.9038. Structure annealed in 20 s, f = 0.885088. Structure annealed in 20 s, f = 3.49700. Structure annealed in 20 s, f = 1.28518. Structure annealed in 19 s, f = 0.884615. Structure annealed in 20 s, f = 1.10674. Structure annealed in 20 s, f = 1.28476. Structure annealed in 20 s, f = 5.21375. Structure annealed in 20 s, f = 91.6666. Structure annealed in 20 s, f = 0.537217. Structure annealed in 20 s, f = 0.990132. Structure annealed in 20 s, f = 0.822298. Structure annealed in 20 s, f = 1.16911. Structure annealed in 20 s, f = 5.35371. Structure annealed in 20 s, f = 146.765. Structure annealed in 20 s, f = 5.24437. Structure annealed in 19 s, f = 1.18536. Structure annealed in 19 s, f = 0.825288. Structure annealed in 20 s, f = 2.16187. Structure annealed in 20 s, f = 1.00489. Structure annealed in 20 s, f = 1.20511. Structure annealed in 20 s, f = 1.22250. Structure annealed in 20 s, f = 0.471970. Structure annealed in 20 s, f = 0.525240. Structure annealed in 20 s, f = 1.17866. Structure annealed in 20 s, f = 5.36457. Structure annealed in 20 s, f = 1.98141. Structure annealed in 20 s, f = 4.53516. Structure annealed in 21 s, f = 453.302. Structure annealed in 20 s, f = 2.04969. Structure annealed in 20 s, f = 0.682254. Structure annealed in 19 s, f = 1.45400. Structure annealed in 20 s, f = 1.59404. Structure annealed in 19 s, f = 1.52380. Structure annealed in 19 s, f = 1.24073. Structure annealed in 20 s, f = 4.90971. Structure annealed in 20 s, f = 3.95730. Structure annealed in 20 s, f = 1.56390. Structure annealed in 20 s, f = 4.76899. Structure annealed in 20 s, f = 1.33341. Structure annealed in 19 s, f = 6.40027. Structure annealed in 20 s, f = 0.878910. Structure annealed in 20 s, f = 1.57193. Structure annealed in 19 s, f = 3.21998. Structure annealed in 19 s, f = 1.41610. Structure annealed in 20 s, f = 4.33067. Structure annealed in 20 s, f = 1.25510. Structure annealed in 20 s, f = 0.792156. Structure annealed in 20 s, f = 1.63862. Structure annealed in 20 s, f = 0.774928. Structure annealed in 20 s, f = 0.638378. Structure annealed in 19 s, f = 1.46190. Structure annealed in 20 s, f = 1.61608. Structure annealed in 20 s, f = 1.13240. Structure annealed in 20 s, f = 0.644518. Structure annealed in 20 s, f = 1.22986. Structure annealed in 20 s, f = 0.670801. Structure annealed in 20 s, f = 0.541870. Structure annealed in 20 s, f = 0.797353. Structure annealed in 20 s, f = 1.25717. Structure annealed in 20 s, f = 0.994868. Structure annealed in 20 s, f = 0.901346. Structure annealed in 20 s, f = 1.39524. Structure annealed in 20 s, f = 2.12227. Structure annealed in 20 s, f = 1.33290. Structure annealed in 20 s, f = 1.36246. Structure annealed in 19 s, f = 4.18908. Structure annealed in 20 s, f = 1.28585. Structure annealed in 20 s, f = 1.52960. Structure annealed in 20 s, f = 1.20997. Structure annealed in 20 s, f = 0.782406. Structure annealed in 20 s, f = 4.48832. Structure annealed in 19 s, f = 2.64052. Structure annealed in 19 s, f = 1.07013. Structure annealed in 19 s, f = 1.35780. Structure annealed in 20 s, f = 0.729939. Structure annealed in 19 s, f = 0.627295. Structure annealed in 19 s, f = 1.28361. Structure annealed in 19 s, f = 0.822148. Structure annealed in 20 s, f = 3.05100. Structure annealed in 20 s, f = 1.37158. Structure annealed in 20 s, f = 0.675753. Structure annealed in 20 s, f = 0.861128. Structure annealed in 20 s, f = 5.90740. Structure annealed in 20 s, f = 2.37617. Structure annealed in 20 s, f = 0.809258. Structure annealed in 20 s, f = 0.661285. Structure annealed in 19 s, f = 0.990541. 100 structures finished in 48 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.47 0 0.0021 0.08 0 0.0011 0.01 2 2.3 0.29 0 0.1752 1.32 2 0.53 0 0.0026 0.09 0 0.0011 0.01 2 2.5 0.29 0 0.1887 1.22 3 0.54 0 0.0020 0.08 0 0.0009 0.01 2 2.6 0.29 0 0.1864 1.34 4 0.54 0 0.0024 0.10 0 0.0004 0.00 2 2.5 0.29 0 0.2187 1.94 5 0.63 2 0.0034 0.13 0 0.0011 0.01 2 3.0 0.29 0 0.2046 1.50 6 0.64 3 0.0040 0.25 0 0.0009 0.01 2 2.6 0.29 0 0.1641 1.15 7 0.64 2 0.0030 0.13 0 0.0018 0.01 2 3.0 0.29 0 0.2010 1.47 8 0.66 1 0.0040 0.28 0 0.0006 0.00 2 2.9 0.29 0 0.2261 1.44 9 0.67 3 0.0041 0.23 0 0.0008 0.01 2 2.9 0.29 0 0.2153 1.70 10 0.68 2 0.0037 0.23 0 0.0006 0.00 2 2.8 0.29 0 0.2139 1.52 11 0.68 1 0.0041 0.29 0 0.0004 0.00 2 3.0 0.29 0 0.2488 1.58 12 0.73 1 0.0043 0.33 0 0.0003 0.00 2 2.9 0.29 0 0.2625 1.70 13 0.76 4 0.0042 0.24 0 0.0006 0.00 2 3.2 0.29 0 0.1889 1.58 14 0.77 2 0.0044 0.34 0 0.0019 0.02 2 3.3 0.29 0 0.2127 1.65 15 0.77 3 0.0048 0.31 0 0.0002 0.00 2 2.8 0.29 0 0.1951 1.35 16 0.78 7 0.0050 0.21 0 0.0012 0.01 2 3.0 0.29 0 0.2866 1.72 17 0.79 2 0.0057 0.41 0 0.0013 0.01 2 2.9 0.29 0 0.1884 1.34 18 0.80 6 0.0051 0.21 0 0.0017 0.01 2 3.1 0.29 0 0.2255 1.58 19 0.81 6 0.0055 0.25 0 0.0011 0.01 2 3.1 0.29 0 0.2077 1.58 20 0.82 3 0.0056 0.43 0 0.0008 0.01 2 3.1 0.29 0 0.2300 1.90 Ave 0.69 2 0.0040 0.23 0 0.0009 0.01 2 2.9 0.29 0 0.2120 1.53 +/- 0.10 2 0.0011 0.10 0 0.0005 0.00 0 0.3 0.00 0 0.0288 0.20 Min 0.47 0 0.0020 0.08 0 0.0002 0.00 2 2.3 0.29 0 0.1641 1.15 Max 0.82 7 0.0057 0.43 0 0.0019 0.02 2 3.3 0.29 0 0.2866 1.94 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 108 13 0 0 2 105 16 0 0 3 108 13 0 0 4 104 17 0 0 5 109 12 0 0 6 108 13 0 0 7 106 15 0 0 8 105 16 0 0 9 108 13 0 0 10 109 12 0 0 11 107 14 0 0 12 106 15 0 0 13 107 14 0 0 14 106 15 0 0 15 108 13 0 0 16 106 15 0 0 17 103 18 0 0 18 107 14 0 0 19 109 12 0 0 20 105 16 0 0 all 88.2% 11.8% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 72 s Total computation time: 276 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw CB CG CB-CG Ptrans Pcis Result PRO 56: 29.23 27.58 1.66 1.000 0.000 trans PRO 117: 32.10 27.30 4.80 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, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O ALA 92 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11943 upper limits added, 215/558 at lower/upper bound, average 4.46 A. 6224 duplicate distance restraints deleted. 1445 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4274 upper limits, 6394 assignments. Distance bounds: All : 4274 100.0% Intraresidue, |i-j|=0 : 884 20.7% Sequential, |i-j|=1 : 1128 26.4% Short-range, |i-j|<=1 : 2012 47.1% Medium-range, 1<|i-j|<5: 1279 29.9% Long-range, |i-j|>=5 : 983 23.0% Limit -2.99 A : 98 2.3% Limit 3.00-3.99 A : 1081 25.3% Limit 4.00-4.99 A : 1508 35.3% Limit 5.00-5.99 A : 1022 23.9% Limit 6.00- A : 565 13.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Structure annealed in 22 s, f = 4.67295. Structure annealed in 22 s, f = 6.11658. Structure annealed in 22 s, f = 3.17367. Structure annealed in 22 s, f = 1.27563. Structure annealed in 22 s, f = 8.81109. Structure annealed in 22 s, f = 1.90733. Structure annealed in 22 s, f = 2.20069. Structure annealed in 23 s, f = 2.51242. Structure annealed in 22 s, f = 3.06199. Structure annealed in 23 s, f = 6.68739. Structure annealed in 22 s, f = 2.68692. Structure annealed in 22 s, f = 0.949135. Structure annealed in 22 s, f = 2.03353. Structure annealed in 23 s, f = 154.937. Structure annealed in 22 s, f = 2.34726. Structure annealed in 22 s, f = 1.18606. Structure annealed in 23 s, f = 8.44497. Structure annealed in 23 s, f = 147.101. Structure annealed in 22 s, f = 7.33957. Structure annealed in 22 s, f = 2.55105. Structure annealed in 22 s, f = 5.69815. Structure annealed in 22 s, f = 2.75963. Structure annealed in 22 s, f = 8.79269. Structure annealed in 22 s, f = 6.06804. Structure annealed in 22 s, f = 15.2712. Structure annealed in 22 s, f = 1.18942. Structure annealed in 23 s, f = 264.102. Structure annealed in 22 s, f = 16.4165. Structure annealed in 22 s, f = 0.999288. Structure annealed in 22 s, f = 5.45298. Structure annealed in 22 s, f = 1.94312. Structure annealed in 22 s, f = 4.17277. Structure annealed in 22 s, f = 7.40831. Structure annealed in 22 s, f = 2.64061. Structure annealed in 22 s, f = 2.71804. Structure annealed in 22 s, f = 7.46590. Structure annealed in 22 s, f = 2.41150. Structure annealed in 22 s, f = 1.60379. Structure annealed in 22 s, f = 1.93101. Structure annealed in 22 s, f = 0.943628. Structure annealed in 23 s, f = 0.897317. Structure annealed in 22 s, f = 2.42202. Structure annealed in 22 s, f = 5.09624. Structure annealed in 22 s, f = 7.27959. Structure annealed in 22 s, f = 2.98770. Structure annealed in 22 s, f = 7.69490. Structure annealed in 23 s, f = 9.20222. Structure annealed in 22 s, f = 10.4896. Structure annealed in 22 s, f = 2.11019. Structure annealed in 22 s, f = 3.48963. Structure annealed in 22 s, f = 0.467590. Structure annealed in 22 s, f = 1.63101. Structure annealed in 22 s, f = 2.71630. Structure annealed in 22 s, f = 1.74033. Structure annealed in 22 s, f = 6.71623. Structure annealed in 22 s, f = 4.20657. Structure annealed in 22 s, f = 1.60282. Structure annealed in 22 s, f = 4.60453. Structure annealed in 22 s, f = 3.34908. Structure annealed in 22 s, f = 4.73420. Structure annealed in 22 s, f = 4.47900. Structure annealed in 22 s, f = 4.57991. Structure annealed in 23 s, f = 14.4866. Structure annealed in 22 s, f = 4.87428. Structure annealed in 22 s, f = 1.40215. Structure annealed in 22 s, f = 6.06926. Structure annealed in 22 s, f = 2.53233. Structure annealed in 22 s, f = 4.55050. Structure annealed in 22 s, f = 3.56105. Structure annealed in 22 s, f = 4.44203. Structure annealed in 22 s, f = 2.44651. Structure annealed in 22 s, f = 6.02355. Structure annealed in 22 s, f = 1.17903. Structure annealed in 22 s, f = 1.58764. Structure annealed in 22 s, f = 4.09315. Structure annealed in 22 s, f = 1.84155. Structure annealed in 22 s, f = 16.3359. Structure annealed in 22 s, f = 3.07880. Structure annealed in 22 s, f = 5.21567. Structure annealed in 22 s, f = 2.74768. Structure annealed in 22 s, f = 4.28692. Structure annealed in 22 s, f = 1.74913. Structure annealed in 22 s, f = 0.693149. Structure annealed in 22 s, f = 0.964767. Structure annealed in 22 s, f = 1.53888. Structure annealed in 22 s, f = 1.94459. Structure annealed in 22 s, f = 1.78431. Structure annealed in 22 s, f = 3.59458. 100 structures finished in 54 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.47 0 0.0015 0.06 0 0.0000 0.00 2 2.3 0.29 0 0.1510 0.89 2 0.69 3 0.0045 0.42 0 0.0007 0.01 2 2.3 0.29 0 0.1771 1.59 3 0.90 5 0.0053 0.36 0 0.0002 0.00 2 2.7 0.29 0 0.1652 1.26 4 0.94 4 0.0043 0.34 0 0.0003 0.00 3 3.1 0.29 0 0.1956 1.22 5 0.95 8 0.0052 0.32 0 0.0000 0.00 2 2.9 0.29 0 0.2011 1.17 6 0.96 6 0.0050 0.28 0 0.0003 0.00 3 3.1 0.29 0 0.1773 1.11 7 1.00 9 0.0052 0.31 0 0.0009 0.01 3 3.7 0.29 0 0.2770 1.76 8 1.02 3 0.0038 0.26 0 0.0006 0.01 4 3.2 0.30 0 0.2553 1.96 9 1.18 7 0.0064 0.43 0 0.0007 0.01 2 3.4 0.29 0 0.1448 0.75 10 1.19 12 0.0069 0.40 0 0.0009 0.01 2 3.2 0.29 0 0.4027 3.42 11 1.19 8 0.0064 0.35 0 0.0004 0.00 2 3.8 0.29 0 0.2114 1.58 12 1.28 5 0.0074 0.61 0 0.0001 0.00 2 2.9 0.29 0 0.1876 1.17 13 1.40 8 0.0067 0.34 0 0.0004 0.00 3 3.8 0.29 0 0.2106 1.54 14 1.51 9 0.0074 0.61 0 0.0010 0.01 2 4.0 0.29 1 0.5891 6.06 15 1.54 14 0.0077 0.41 0 0.0000 0.00 2 4.0 0.30 0 0.2872 2.84 16 1.59 9 0.0083 0.53 0 0.0008 0.01 3 3.3 0.29 0 0.2582 1.78 17 1.60 10 0.0065 0.36 0 0.0006 0.01 4 4.3 0.31 0 0.1809 1.23 18 1.60 15 0.0081 0.43 0 0.0000 0.00 2 4.7 0.29 0 0.4561 3.40 19 1.63 6 0.0076 0.52 0 0.0000 0.00 3 3.9 0.36 0 0.1820 1.27 20 1.71 10 0.0065 0.46 0 0.0013 0.01 5 5.2 0.29 1 0.5549 6.23 Ave 1.22 8 0.0060 0.39 0 0.0005 0.00 3 3.5 0.30 0 0.2633 2.11 +/- 0.34 4 0.0016 0.12 0 0.0004 0.00 1 0.7 0.02 0 0.1290 1.53 Min 0.47 0 0.0015 0.06 0 0.0000 0.00 2 2.3 0.29 0 0.1448 0.75 Max 1.71 15 0.0083 0.61 0 0.0013 0.01 5 5.2 0.36 1 0.5891 6.23 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 102 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, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O ALA 92 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4274 upper limits, 6394 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3031 of 27010 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 2986 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12232 of 27010 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12073 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11747 of 27010 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11485 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11950 upper limits added, 215/559 at lower/upper bound, average 4.46 A. 6235 duplicate distance restraints deleted. 1962 ambiguous distance restraints replaced by 3014 unambiguous ones. 2740 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4027 upper limits, 4027 assignments. Distance bounds: All : 4027 100.0% Intraresidue, |i-j|=0 : 734 18.2% Sequential, |i-j|=1 : 1075 26.7% Short-range, |i-j|<=1 : 1809 44.9% Medium-range, 1<|i-j|<5: 1267 31.5% Long-range, |i-j|>=5 : 951 23.6% Limit -2.99 A : 80 2.0% Limit 3.00-3.99 A : 943 23.4% Limit 4.00-4.99 A : 1283 31.9% Limit 5.00-5.99 A : 1013 25.2% Limit 6.00- A : 708 17.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Structure annealed in 19 s, f = 5.33207. Structure annealed in 19 s, f = 7.57592. Structure annealed in 19 s, f = 0.685723. Structure annealed in 19 s, f = 2.16931. Structure annealed in 20 s, f = 0.578170. Structure annealed in 19 s, f = 2.11614. Structure annealed in 19 s, f = 2.77310. Structure annealed in 20 s, f = 1.25588. Structure annealed in 20 s, f = 1.57351. Structure annealed in 19 s, f = 5.54179. Structure annealed in 19 s, f = 12.7077. Structure annealed in 19 s, f = 2.36099. Structure annealed in 19 s, f = 7.41217. Structure annealed in 19 s, f = 5.62855. Structure annealed in 19 s, f = 7.80419. Structure annealed in 19 s, f = 2.01235. Structure annealed in 19 s, f = 1.98578. Structure annealed in 19 s, f = 4.30189. Structure annealed in 19 s, f = 1.09437. Structure annealed in 19 s, f = 5.55421. Structure annealed in 19 s, f = 3.60663. Structure annealed in 19 s, f = 1.91330. Structure annealed in 19 s, f = 2.96702. Structure annealed in 19 s, f = 1.00597. Structure annealed in 19 s, f = 1.12791. Structure annealed in 19 s, f = 4.76599. Structure annealed in 19 s, f = 0.931652. Structure annealed in 19 s, f = 0.801373. Structure annealed in 19 s, f = 2.53504. Structure annealed in 19 s, f = 1.48104. Structure annealed in 20 s, f = 171.963. Structure annealed in 19 s, f = 0.992305. Structure annealed in 19 s, f = 11.3132. Structure annealed in 19 s, f = 4.57996. Structure annealed in 19 s, f = 0.881743. Structure annealed in 20 s, f = 173.162. Structure annealed in 19 s, f = 0.882325. Structure annealed in 20 s, f = 414.438. Structure annealed in 19 s, f = 8.49736. Structure annealed in 19 s, f = 3.17038. Structure annealed in 20 s, f = 8.65526. Structure annealed in 19 s, f = 4.90819. Structure annealed in 19 s, f = 7.59009. Structure annealed in 19 s, f = 4.11005. Structure annealed in 19 s, f = 4.57509. Structure annealed in 19 s, f = 5.45824. Structure annealed in 19 s, f = 3.50868. Structure annealed in 19 s, f = 3.46347. Structure annealed in 19 s, f = 3.86422. Structure annealed in 19 s, f = 6.46105. Structure annealed in 19 s, f = 2.39698. Structure annealed in 19 s, f = 3.15641. Structure annealed in 19 s, f = 2.45308. Structure annealed in 19 s, f = 4.19591. Structure annealed in 19 s, f = 6.45099. Structure annealed in 20 s, f = 6.69460. Structure annealed in 19 s, f = 1.10708. Structure annealed in 19 s, f = 0.924984. Structure annealed in 19 s, f = 0.775598. Structure annealed in 19 s, f = 7.29599. Structure annealed in 20 s, f = 5.68342. Structure annealed in 19 s, f = 6.64949. Structure annealed in 19 s, f = 5.06861. Structure annealed in 19 s, f = 13.4151. Structure annealed in 19 s, f = 0.874739. Structure annealed in 19 s, f = 5.68456. Structure annealed in 19 s, f = 5.11909. Structure annealed in 19 s, f = 4.42813. Structure annealed in 19 s, f = 6.90424. Structure annealed in 19 s, f = 1.62593. Structure annealed in 19 s, f = 3.86482. Structure annealed in 21 s, f = 575.442. Structure annealed in 19 s, f = 7.03274. Structure annealed in 19 s, f = 4.34738. Structure annealed in 19 s, f = 5.31557. Structure annealed in 19 s, f = 1.32046. Structure annealed in 19 s, f = 1.87965. Structure annealed in 19 s, f = 9.72251. Structure annealed in 19 s, f = 13.1527. Structure annealed in 19 s, f = 5.70196. Structure annealed in 19 s, f = 8.91469. Structure annealed in 19 s, f = 4.49841. Structure annealed in 19 s, f = 9.57105. Structure annealed in 19 s, f = 10.4117. Structure annealed in 19 s, f = 0.913371. Structure annealed in 19 s, f = 10.7184. Structure annealed in 19 s, f = 5.28264. Structure annealed in 19 s, f = 8.33516. Structure annealed in 19 s, f = 1.90932. Structure annealed in 19 s, f = 4.40385. Structure annealed in 19 s, f = 0.645327. Structure annealed in 19 s, f = 4.38587. Structure annealed in 19 s, f = 7.63494. Structure annealed in 19 s, f = 4.86352. Structure annealed in 19 s, f = 3.23439. Structure annealed in 19 s, f = 5.11382. Structure annealed in 19 s, f = 5.51826. 100 structures finished in 47 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.58 3 0.0033 0.13 0 0.0002 0.00 2 2.6 0.29 0 0.1946 1.16 2 0.65 3 0.0040 0.21 0 0.0004 0.00 2 2.6 0.29 0 0.1781 1.06 3 0.69 4 0.0048 0.30 0 0.0004 0.00 2 2.7 0.29 0 0.1985 1.32 4 0.78 5 0.0054 0.28 0 0.0004 0.00 2 3.1 0.29 0 0.1928 1.43 5 0.80 7 0.0049 0.29 0 0.0003 0.00 3 2.9 0.29 0 0.1733 1.73 6 0.87 6 0.0059 0.30 0 0.0006 0.01 2 2.8 0.29 0 0.1652 1.08 7 0.88 8 0.0066 0.35 0 0.0004 0.00 2 2.8 0.28 0 0.1980 1.11 8 0.88 9 0.0062 0.31 0 0.0008 0.01 2 3.2 0.29 0 0.2196 1.68 9 0.91 6 0.0055 0.30 0 0.0004 0.00 3 3.0 0.29 0 0.1357 1.02 10 0.92 6 0.0054 0.24 0 0.0005 0.00 3 3.0 0.30 0 0.1636 1.09 11 0.93 9 0.0059 0.30 0 0.0021 0.02 2 3.7 0.28 0 0.2455 1.46 12 0.99 7 0.0062 0.22 0 0.0009 0.01 2 4.1 0.28 0 0.2821 2.05 13 1.01 6 0.0069 0.41 0 0.0009 0.01 2 3.3 0.28 0 0.2415 1.59 14 1.09 13 0.0075 0.29 0 0.0008 0.01 2 3.5 0.28 0 0.2980 2.25 15 1.11 8 0.0071 0.30 0 0.0005 0.00 2 3.8 0.28 0 0.2154 1.29 16 1.13 7 0.0070 0.30 0 0.0010 0.01 2 3.7 0.29 1 0.6443 7.27 17 1.26 5 0.0049 0.23 0 0.0007 0.00 5 3.7 0.33 0 0.2530 1.73 18 1.32 14 0.0079 0.31 0 0.0016 0.01 2 4.6 0.28 0 0.3248 2.17 19 1.48 12 0.0103 0.67 0 0.0015 0.01 2 3.3 0.28 0 0.1802 1.25 20 1.57 19 0.0099 0.40 0 0.0021 0.01 3 4.3 0.29 0 0.2683 1.80 Ave 0.99 8 0.0063 0.31 0 0.0008 0.01 2 3.3 0.29 0 0.2386 1.78 +/- 0.26 4 0.0017 0.10 0 0.0006 0.00 1 0.6 0.01 0 0.1048 1.31 Min 0.58 3 0.0033 0.13 0 0.0002 0.00 2 2.6 0.28 0 0.1357 1.02 Max 1.57 19 0.0103 0.67 0 0.0021 0.02 5 4.6 0.33 1 0.6443 7.27 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 100 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H LYS 86 - O GLN 82 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LYS 95 - O ALA 92 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4027 upper limits, 4027 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 GLY HA2 HA3 0.9200 20 -------------------- as input 19 LYS HB2 HB3 1.6961 20 ******************** swapped 27 GLN HB2 HB3 1.1436 20 ******************** swapped 27 GLN HG2 HG3 2.1879 20 ******************** swapped 32 ILE HG12 HG13 3.2696 20 -------------------- as input 36 LYS HB2 HB3 0.7866 20 ******************** swapped 36 LYS HG2 HG3 0.5683 20 -------------------- as input 36 LYS HD2 HD3 1.9348 20 -------------------- as input 37 ILE HG12 HG13 0.9165 20 -------------------- as input 38 SER HB2 HB3 0.2707 20 -------------------- as input 39 LYS HB2 HB3 0.3500 20 -------------------- as input 40 GLU HB2 HB3 0.3954 20 ******************** swapped 42 LEU HB2 HB3 2.3254 20 ******************** swapped 43 LEU HB2 HB3 0.4145 20 -------------------- as input 44 GLU HG2 HG3 0.5161 20 ******************** swapped 47 ASP HB2 HB3 1.3700 20 ******************** swapped 48 LEU HB2 HB3 0.2573 20 ******************** swapped 49 LEU HB2 HB3 0.5656 20 -------------------- as input 53 LEU QD1 QD2 19.0241 20 -------------------- as input 55 GLU HB2 HB3 1.4687 20 -------------------- as input 55 GLU HG2 HG3 0.7155 20 -------------------- as input 56 PRO HD2 HD3 2.6371 20 -------------------- as input 58 PRO HG2 HG3 0.8906 20 -------------------- as input 58 PRO HD2 HD3 3.4940 20 -------------------- as input 61 GLN HB2 HB3 0.6893 20 -------------------- as input 62 LEU HB2 HB3 1.0611 20 ******************** swapped 64 ASP HB2 HB3 1.7215 20 ******************** swapped 66 GLY HA2 HA3 2.8079 20 -------------------- as input 68 GLN HB2 HB3 1.5798 20 ******************** swapped 68 GLN HG2 HG3 0.7744 20 -------------------- as input 68 GLN HE21 HE22 0.5182 20 -------------------- as input 69 LEU HB2 HB3 2.7467 20 ******************** swapped 70 LEU HB2 HB3 2.7210 20 ******************** swapped 72 TYR HB2 HB3 0.2076 20 -------------------- as input 73 CYS HB2 HB3 1.1855 20 -------------------- as input 75 GLY HA2 HA3 0.6086 20 -------------------- as input 76 TYR HB2 HB3 0.9428 20 ******************** swapped 80 ILE HG12 HG13 0.3143 20 ******************** swapped 81 PRO HB2 HB3 0.8991 20 ******************** swapped 82 GLN HB2 HB3 0.3295 20 ******************** swapped 84 ARG HB2 HB3 1.5289 20 -------------------- as input 85 ASN HB2 HB3 2.4148 20 -------------------- as input 86 LYS HB2 HB3 2.3089 20 -------------------- as input 87 PHE HB2 HB3 8.5275 20 -------------------- as input 90 ARG HG2 HG3 0.8238 20 -------------------- as input 91 GLU HB2 HB3 0.8816 20 ******************** swapped 91 GLU HG2 HG3 1.1078 20 -------------------- as input 95 LYS HB2 HB3 1.0822 20 -------------------- as input 96 LEU HB2 HB3 0.2199 20 ******************** swapped 97 GLU HB2 HB3 2.1587 20 ******************** swapped 97 GLU HG2 HG3 0.7426 20 ******************** swapped 98 LEU HB2 HB3 0.4266 20 -------------------- as input 100 LEU HB2 HB3 5.7277 20 -------------------- as input 101 GLN HB2 HB3 0.6007 20 -------------------- as input 101 GLN HG2 HG3 4.6864 20 ******************** swapped 101 GLN HE21 HE22 1.6551 20 ******************** swapped 102 GLU HB2 HB3 0.7582 20 ******************** swapped 102 GLU HG2 HG3 0.5561 20 ******************** swapped 103 LEU HB2 HB3 4.2474 20 -------------------- as input 104 GLN HB2 HB3 5.9233 20 -------------------- as input 104 GLN HG2 HG3 1.8071 20 -------------------- as input 104 GLN HE21 HE22 0.4563 20 ******************** swapped 111 GLY HA2 HA3 1.3668 20 -------------------- as input 113 PRO HB2 HB3 0.3024 20 ******************** swapped 113 PRO HG2 HG3 1.5524 20 ******************** swapped 113 PRO HD2 HD3 0.9889 20 -------------------- as input 114 GLY HA2 HA3 0.9654 20 -------------------- as input 117 PRO HB2 HB3 1.9393 20 ******************** swapped 119 LEU HB2 HB3 4.7550 20 ******************** swapped 121 ASN HB2 HB3 4.5222 20 ******************** swapped 121 ASN HD21 HD22 2.2422 20 ******************** swapped 122 LEU HB2 HB3 2.0221 20 ******************** swapped 123 LEU HB2 HB3 1.0154 20 ******************** swapped 124 SER HB2 HB3 1.9533 20 ******************** swapped 125 CYS HB2 HB3 7.3461 20 -------------------- as input 127 GLN HB2 HB3 2.3137 20 ******************** swapped 127 GLN HG2 HG3 0.6572 20 -------------------- as input 128 GLU HB2 HB3 3.5693 20 ******************** swapped 128 GLU HG2 HG3 1.2196 20 -------------------- as input 129 ILE HG12 HG13 1.2036 20 ******************** swapped 134 GLN HG2 HG3 5.1959 20 -------------------- as input 134 GLN HE21 HE22 2.4017 20 ******************** swapped 135 ARG HG2 HG3 0.3521 20 -------------------- as input 135 ARG HD2 HD3 0.6504 20 ******************** swapped 84 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 108 stereospecific assignments. Number of modified restraints: 4137 Distance restraint file "final.upl" written, 4047 upper limits, 4047 assignments. Distance bounds: All : 4137 100.0% Intraresidue, |i-j|=0 : 757 18.3% Sequential, |i-j|=1 : 1079 26.1% Short-range, |i-j|<=1 : 1836 44.4% Medium-range, 1<|i-j|<5: 1356 32.8% Long-range, |i-j|>=5 : 945 22.8% Limit -2.99 A : 177 4.3% Limit 3.00-3.99 A : 988 23.9% Limit 4.00-4.99 A : 1353 32.7% Limit 5.00-5.99 A : 1002 24.2% Limit 6.00- A : 617 14.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Angle restraint file "final.aco" read, 1242 restraints for 414 angles. Structure annealed in 19 s, f = 2.95476. Structure annealed in 20 s, f = 13.5289. Structure annealed in 19 s, f = 0.417402. Structure annealed in 20 s, f = 2.14191. Structure annealed in 20 s, f = 0.725554. Structure annealed in 20 s, f = 4.40888. Structure annealed in 20 s, f = 1.00880. Structure annealed in 19 s, f = 0.793508. Structure annealed in 20 s, f = 1.49419. Structure annealed in 20 s, f = 2.88740. Structure annealed in 21 s, f = 3.43818. Structure annealed in 20 s, f = 1.03323. Structure annealed in 20 s, f = 0.956056. Structure annealed in 20 s, f = 0.954443. Structure annealed in 19 s, f = 1.00504. Structure annealed in 20 s, f = 0.536502. Structure annealed in 20 s, f = 1.13528. Structure annealed in 20 s, f = 0.614315. Structure annealed in 20 s, f = 1.24040. Structure annealed in 20 s, f = 0.856833. Structure annealed in 19 s, f = 0.394562. Structure annealed in 20 s, f = 1.31751. Structure annealed in 20 s, f = 164.441. Structure annealed in 20 s, f = 0.521676. Structure annealed in 20 s, f = 1.12427. Structure annealed in 20 s, f = 165.345. Structure annealed in 20 s, f = 1.30522. Structure annealed in 20 s, f = 0.418843. Structure annealed in 20 s, f = 1.35681. Structure annealed in 20 s, f = 1.37286. Structure annealed in 20 s, f = 0.925138. Structure annealed in 20 s, f = 4.94956. Structure annealed in 20 s, f = 0.547928. Structure annealed in 19 s, f = 2.82830. Structure annealed in 20 s, f = 2.49413. Structure annealed in 19 s, f = 0.659394. Structure annealed in 20 s, f = 1.15336. Structure annealed in 20 s, f = 0.637963. Structure annealed in 20 s, f = 1.67007. Structure annealed in 19 s, f = 1.88674. Structure annealed in 20 s, f = 0.399181. Structure annealed in 20 s, f = 1.04914. Structure annealed in 20 s, f = 0.693949. Structure annealed in 20 s, f = 0.880328. Structure annealed in 20 s, f = 2.08249. Structure annealed in 20 s, f = 1.72366. Structure annealed in 20 s, f = 0.887625. Structure annealed in 20 s, f = 0.413516. Structure annealed in 20 s, f = 1.23170. Structure annealed in 19 s, f = 2.18175. Structure annealed in 21 s, f = 354.620. Structure annealed in 20 s, f = 1.35613. Structure annealed in 20 s, f = 0.690386. Structure annealed in 20 s, f = 1.29335. Structure annealed in 20 s, f = 0.512432. Structure annealed in 19 s, f = 1.29497. Structure annealed in 20 s, f = 2.69155. Structure annealed in 20 s, f = 0.797263. Structure annealed in 20 s, f = 1.12801. Structure annealed in 20 s, f = 1.21526. Structure annealed in 19 s, f = 3.12241. Structure annealed in 20 s, f = 0.735871. Structure annealed in 20 s, f = 1.30579. Structure annealed in 20 s, f = 4.81237. Structure annealed in 20 s, f = 1.86379. Structure annealed in 20 s, f = 1.27912. Structure annealed in 20 s, f = 1.00872. Structure annealed in 20 s, f = 0.903336. Structure annealed in 20 s, f = 1.15524. Structure annealed in 20 s, f = 0.598343. Structure annealed in 19 s, f = 2.20104. Structure annealed in 20 s, f = 0.550541. Structure annealed in 20 s, f = 0.699920. Structure annealed in 19 s, f = 1.53533. Structure annealed in 20 s, f = 12.9874. Structure annealed in 20 s, f = 1.05552. Structure annealed in 19 s, f = 1.17640. Structure annealed in 20 s, f = 0.552436. Structure annealed in 20 s, f = 6.56832. Structure annealed in 20 s, f = 0.594815. Structure annealed in 19 s, f = 0.597091. Structure annealed in 19 s, f = 2.21466. Structure annealed in 20 s, f = 1.25721. Structure annealed in 19 s, f = 0.777449. Structure annealed in 19 s, f = 0.721060. Structure annealed in 20 s, f = 5.98761. Structure annealed in 20 s, f = 0.517880. Structure annealed in 19 s, f = 0.957492. Structure annealed in 20 s, f = 0.886740. Structure annealed in 20 s, f = 0.520636. Structure annealed in 20 s, f = 1.47461. Structure annealed in 20 s, f = 0.466103. Structure annealed in 20 s, f = 1.92086. Structure annealed in 20 s, f = 0.753352. Structure annealed in 19 s, f = 0.417524. Structure annealed in 20 s, f = 0.683122. 100 structures finished in 48 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.39 0 0.0010 0.04 0 0.0002 0.00 2 1.5 0.29 0 0.1289 0.88 2 0.40 0 0.0012 0.05 0 0.0002 0.00 2 1.6 0.29 0 0.1204 0.87 3 0.41 0 0.0011 0.06 0 0.0002 0.00 2 1.7 0.29 0 0.1074 0.72 4 0.42 1 0.0017 0.11 0 0.0001 0.00 2 1.7 0.29 0 0.1278 1.08 5 0.42 1 0.0017 0.11 0 0.0001 0.00 2 1.7 0.29 0 0.1303 0.97 6 0.42 0 0.0013 0.04 0 0.0006 0.00 2 1.7 0.29 0 0.1786 1.30 7 0.47 1 0.0020 0.11 0 0.0003 0.00 2 2.0 0.29 0 0.1409 1.23 8 0.51 2 0.0020 0.13 0 0.0000 0.00 2 1.9 0.29 0 0.1074 0.80 9 0.52 1 0.0024 0.11 0 0.0008 0.01 2 2.1 0.29 0 0.2158 1.60 10 0.52 1 0.0023 0.11 0 0.0002 0.00 2 2.3 0.29 0 0.1984 1.67 11 0.52 4 0.0033 0.18 0 0.0001 0.00 2 1.9 0.29 0 0.1756 1.31 12 0.54 1 0.0019 0.13 0 0.0002 0.00 2 2.2 0.29 0 0.2271 1.81 13 0.55 0 0.0023 0.08 0 0.0011 0.01 2 2.4 0.29 0 0.2169 1.55 14 0.55 2 0.0034 0.27 0 0.0014 0.01 2 2.1 0.29 0 0.1464 1.08 15 0.55 2 0.0033 0.27 0 0.0001 0.00 2 2.1 0.29 0 0.1297 1.02 16 0.59 3 0.0038 0.24 0 0.0003 0.00 2 2.3 0.29 0 0.2051 1.43 17 0.60 3 0.0035 0.22 0 0.0008 0.01 2 2.3 0.28 0 0.2076 1.57 18 0.60 4 0.0037 0.22 0 0.0003 0.00 2 2.3 0.28 0 0.1503 1.13 19 0.61 5 0.0039 0.22 0 0.0005 0.00 2 2.4 0.28 0 0.1479 0.98 20 0.64 3 0.0034 0.23 0 0.0006 0.00 2 2.6 0.28 0 0.1461 0.92 Ave 0.51 2 0.0025 0.15 0 0.0004 0.00 2 2.0 0.29 0 0.1604 1.20 +/- 7.68E-02 1 0.0010 0.08 0 0.0004 0.00 0 0.3 0.00 0 0.0381 0.31 Min 0.39 0 0.0010 0.04 0 0.0000 0.00 2 1.5 0.28 0 0.1074 0.72 Max 0.64 5 0.0039 0.27 0 0.0014 0.01 2 2.6 0.29 0 0.2271 1.81 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 105 16 0 0 2 103 18 0 0 3 104 17 0 0 4 107 14 0 0 5 103 18 0 0 6 110 11 0 0 7 107 14 0 0 8 106 15 0 0 9 105 16 0 0 10 107 14 0 0 11 107 14 0 0 12 105 16 0 0 13 103 18 0 0 14 107 14 0 0 15 103 18 0 0 16 104 17 0 0 17 106 15 0 0 18 104 17 0 0 19 106 15 0 0 20 104 17 0 0 all 87.0% 13.0% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 74 s Total computation time: 277 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HD2 HE1 HIS 4 HD2 HE1 HIS 5 H HD2 HE1 HIS 6 H HD2 HE1 HIS 7 H HD2 HE1 HIS 8 H HD2 HE1 SER 9 H HIS 10 H HE1 ASN 13 H GLY 14 H ALA 15 H ALA 16 H GLY 17 H THR 18 H LYS 19 H VAL 20 H LEU 22 H THR 25 H LYS 26 H GLN 27 H ALA 28 H SER 33 H ALA 34 H ASP 35 H LYS 36 H ILE 37 H SER 38 H LYS 39 H CYS 45 HG LEU 53 H ASN 59 H SER 60 H GLN 61 H LEU 62 H VAL 63 H ASP 64 H THR 65 H HIS 67 H HE1 CYS 73 HG TYR 76 H VAL 77 H ASP 78 H CYS 79 H HG GLN 82 H THR 83 H LYS 86 H PHE 87 H HZ PHE 89 H GLN 104 H SER 106 H SER 107 H ALA 108 H ALA 109 H GLY 111 H VAL 112 H GLY 114 H THR 115 H ASN 116 H VAL 118 H LEU 119 H ASN 120 H CYS 125 HG ARG 135 H 84 missing chemical shifts, completeness 88.6%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1851 0.000 0.000 0.295 0.007 1 0.030 2 2362 0.000 0.000 0.118 0.002 1 0.020 3 2362 0.000 0.001 2.628 0.054 1 0.400 Atom Residue Shift Median Deviation Peaks N ARG 84 120.079 120.079 2.628 20 H ARG 84 8.993 8.997 0.118 24 HB3 LEU 123 1.859 1.875 0.295 3 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 11202 2 -0.118 H ARG 84 11202 3 2.628 N ARG 84 11570 1 -0.295 HB3 LEU 123 3 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4247 0.000 0.000 0.016 0.001 0 0.030 2 6026 0.000 0.000 0.016 0.001 0 0.020 3 6026 0.000 0.000 0.001 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 : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atom Shift Dev Mean +/- Minimum Maximum CA PRO 81 40.662 16.20 62.85 1.37 59.50 66.30 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3533 0.000 0.000 0.118 0.003 3 0.030 2 5601 0.000 0.000 0.195 0.008 16 0.020 3 5601 0.000 0.000 0.173 0.007 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 PRO 81 2.139 2.252 0.195 19 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11257 2 0.113 HB2 PRO 81 11258 1 0.118 HB2 PRO 81 11259 1 0.111 HB2 PRO 81 11259 2 0.113 HB2 PRO 81 11260 2 0.113 HB2 PRO 81 11261 2 0.113 HB2 PRO 81 11264 2 0.113 HB2 PRO 81 11265 2 0.113 HB2 PRO 81 11266 2 0.113 HB2 PRO 81 11270 1 0.111 HB2 PRO 81 11270 2 -0.195 HB2 PRO 81 11272 2 0.113 HB2 PRO 81 11274 2 -0.195 HB2 PRO 81 11275 2 -0.195 HB2 PRO 81 11276 2 -0.195 HB2 PRO 81 11277 2 -0.195 HB2 PRO 81 11278 2 -0.195 HB2 PRO 81 11279 2 -0.195 HB2 PRO 81 11281 2 0.113 HB2 PRO 81 19 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 PRO 113: 31.81 27.46 4.34 1.000 0.000 trans PRO 117: 32.10 27.30 4.80 0.999 0.001 trans =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11943 upper limits added, 215/558 at lower/upper bound, average 4.46 A. 6224 duplicate distance restraints deleted. 1445 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4274 upper limits, 6394 assignments. Distance bounds: All : 4274 100.0% Intraresidue, |i-j|=0 : 884 20.7% Sequential, |i-j|=1 : 1128 26.4% Short-range, |i-j|<=1 : 2012 47.1% Medium-range, 1<|i-j|<5: 1279 29.9% Long-range, |i-j|>=5 : 983 23.0% Limit -2.99 A : 98 2.3% Limit 3.00-3.99 A : 1081 25.3% Limit 4.00-4.99 A : 1508 35.3% Limit 5.00-5.99 A : 1022 23.9% Limit 6.00- A : 565 13.2% Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Structure annealed in 22 s, f = 5.68112. Structure annealed in 22 s, f = 2.76179. Structure annealed in 22 s, f = 0.566828. Structure annealed in 23 s, f = 1.15272. Structure annealed in 22 s, f = 4.84876. Structure annealed in 22 s, f = 1.38321. Structure annealed in 23 s, f = 1.13384. Structure annealed in 22 s, f = 8.31777. Structure annealed in 22 s, f = 2.15678. Structure annealed in 22 s, f = 0.773674. Structure annealed in 22 s, f = 1.60489. Structure annealed in 22 s, f = 4.04991. Structure annealed in 22 s, f = 1.79990. Structure annealed in 22 s, f = 6.62427. Structure annealed in 22 s, f = 1.35329. Structure annealed in 22 s, f = 1.64387. Structure annealed in 22 s, f = 1.24006. Structure annealed in 22 s, f = 2.68304. Structure annealed in 22 s, f = 1.51229. Structure annealed in 22 s, f = 2.09190. Structure annealed in 22 s, f = 2.60553. Structure annealed in 22 s, f = 2.41981. Structure annealed in 22 s, f = 8.39293. Structure annealed in 22 s, f = 2.14271. Structure annealed in 22 s, f = 0.638697. Structure annealed in 22 s, f = 7.07128. Structure annealed in 22 s, f = 4.07449. Structure annealed in 22 s, f = 8.96090. Structure annealed in 22 s, f = 0.851952. Structure annealed in 23 s, f = 6.00056. Structure annealed in 24 s, f = 0.920530. Structure annealed in 22 s, f = 15.7536. Structure annealed in 22 s, f = 1.35943. Structure annealed in 22 s, f = 6.25211. Structure annealed in 23 s, f = 351.068. Structure annealed in 22 s, f = 3.29944. Structure annealed in 22 s, f = 2.36341. Structure annealed in 22 s, f = 0.930817. Structure annealed in 22 s, f = 5.75227. Structure annealed in 22 s, f = 1.17301. Structure annealed in 22 s, f = 3.14936. Structure annealed in 22 s, f = 7.81031. Structure annealed in 22 s, f = 3.00694. Structure annealed in 22 s, f = 2.23522. Structure annealed in 22 s, f = 4.10172. Structure annealed in 22 s, f = 1.90762. Structure annealed in 22 s, f = 5.47088. Structure annealed in 22 s, f = 1.69179. Structure annealed in 22 s, f = 0.565300. Structure annealed in 22 s, f = 8.99325. Structure annealed in 22 s, f = 2.00519. Structure annealed in 22 s, f = 6.34426. Structure annealed in 22 s, f = 2.79024. Structure annealed in 22 s, f = 16.6564. Structure annealed in 22 s, f = 9.15343. Structure annealed in 22 s, f = 2.09434. Structure annealed in 22 s, f = 7.38930. Structure annealed in 22 s, f = 3.00345. Structure annealed in 22 s, f = 1.93924. Structure annealed in 22 s, f = 126.134. Structure annealed in 22 s, f = 1.74415. Structure annealed in 22 s, f = 2.37438. Structure annealed in 22 s, f = 7.07527. Structure annealed in 22 s, f = 3.69416. Structure annealed in 22 s, f = 1.16864. Structure annealed in 22 s, f = 1.40924. Structure annealed in 22 s, f = 2.07011. Structure annealed in 22 s, f = 4.16738. Structure annealed in 23 s, f = 1.08268. Structure annealed in 22 s, f = 5.37232. Structure annealed in 22 s, f = 5.89683. Structure annealed in 22 s, f = 8.23169. Structure annealed in 23 s, f = 4.07277. Structure annealed in 22 s, f = 5.71312. Structure annealed in 22 s, f = 14.2591. Structure annealed in 22 s, f = 0.671313. Structure annealed in 22 s, f = 2.75588. Structure annealed in 22 s, f = 1.14264. Structure annealed in 22 s, f = 7.31443. Structure annealed in 22 s, f = 2.17229. Structure annealed in 22 s, f = 1.70051. Structure annealed in 22 s, f = 4.23595. Structure annealed in 22 s, f = 0.869632. Structure annealed in 22 s, f = 6.13464. Structure annealed in 22 s, f = 128.434. Structure annealed in 23 s, f = 0.760613. Structure annealed in 23 s, f = 3.59664. Structure annealed in 22 s, f = 5.11137. Structure annealed in 22 s, f = 1.19821. Structure annealed in 22 s, f = 1.01838. Structure annealed in 22 s, f = 2.15763. Structure annealed in 22 s, f = 4.07988. Structure annealed in 22 s, f = 1.76128. Structure annealed in 22 s, f = 1.06791. Structure annealed in 22 s, f = 0.698999. Structure annealed in 22 s, f = 1.59334. 100 structures finished in 53 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.45 0 0.0014 0.06 0 0.0000 0.00 2 2.1 0.29 0 0.1616 1.08 2 0.57 2 0.0025 0.23 0 0.0001 0.00 2 2.1 0.29 0 0.1103 0.76 3 0.57 2 0.0022 0.15 0 0.0008 0.01 2 2.7 0.29 0 0.2080 1.36 4 0.64 4 0.0036 0.28 0 0.0003 0.00 2 2.5 0.30 0 0.1345 0.88 5 0.67 3 0.0032 0.23 0 0.0002 0.00 2 2.8 0.29 0 0.1588 0.91 6 0.70 4 0.0039 0.32 0 0.0002 0.00 2 2.4 0.29 0 0.1366 0.96 7 0.76 5 0.0037 0.20 0 0.0008 0.01 2 3.2 0.29 0 0.2880 2.46 8 0.77 3 0.0040 0.29 0 0.0008 0.01 2 3.0 0.29 0 0.2351 2.00 9 0.85 6 0.0045 0.30 0 0.0002 0.00 2 3.0 0.29 0 0.1237 0.80 10 0.87 8 0.0047 0.28 0 0.0007 0.01 2 3.3 0.29 0 0.1438 0.88 11 0.92 6 0.0052 0.30 0 0.0004 0.00 2 3.2 0.29 0 0.2060 1.28 12 0.93 8 0.0056 0.39 0 0.0002 0.00 2 2.7 0.29 0 0.1404 1.14 13 1.02 8 0.0055 0.31 0 0.0005 0.00 2 3.3 0.29 0 0.2753 2.33 14 1.07 8 0.0057 0.34 0 0.0011 0.01 2 3.6 0.29 0 0.1600 0.96 15 1.08 9 0.0052 0.25 0 0.0061 0.06 2 4.0 0.29 0 0.2496 1.89 16 1.13 9 0.0061 0.33 0 0.0009 0.01 3 3.6 0.29 0 0.1888 1.61 17 1.14 10 0.0059 0.31 0 0.0007 0.01 2 4.0 0.29 0 0.1743 1.44 18 1.15 7 0.0058 0.32 0 0.0004 0.00 3 3.3 0.29 0 0.2227 1.54 19 1.17 10 0.0055 0.35 0 0.0009 0.01 3 3.8 0.29 0 0.2336 1.83 20 1.17 7 0.0072 0.44 0 0.0004 0.00 2 2.8 0.29 0 0.1780 1.53 Ave 0.88 6 0.0046 0.28 0 0.0008 0.01 2 3.1 0.29 0 0.1865 1.38 +/- 0.23 3 0.0014 0.08 0 0.0013 0.01 0 0.5 0.00 0 0.0501 0.50 Min 0.45 0 0.0014 0.06 0 0.0000 0.00 2 2.1 0.29 0 0.1103 0.76 Max 1.17 10 0.0072 0.44 0 0.0061 0.06 3 4.0 0.30 0 0.2880 2.46 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 100 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, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4274 upper limits, 6394 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3036 of 27023 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 2988 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12248 of 27023 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12088 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11739 of 27023 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11474 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11943 upper limits added, 215/560 at lower/upper bound, average 4.46 A. 6219 duplicate distance restraints deleted. 1967 ambiguous distance restraints replaced by 3043 unambiguous ones. 2762 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4038 upper limits, 4038 assignments. Distance bounds: All : 4038 100.0% Intraresidue, |i-j|=0 : 741 18.4% Sequential, |i-j|=1 : 1083 26.8% Short-range, |i-j|<=1 : 1824 45.2% Medium-range, 1<|i-j|<5: 1265 31.3% Long-range, |i-j|>=5 : 949 23.5% Limit -2.99 A : 85 2.1% Limit 3.00-3.99 A : 947 23.5% Limit 4.00-4.99 A : 1293 32.0% Limit 5.00-5.99 A : 1008 25.0% Limit 6.00- A : 704 17.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 0.605978. Structure annealed in 19 s, f = 5.38427. Structure annealed in 19 s, f = 5.96255. Structure annealed in 19 s, f = 0.837672. Structure annealed in 19 s, f = 8.77068. Structure annealed in 19 s, f = 6.64441. Structure annealed in 19 s, f = 3.78464. Structure annealed in 19 s, f = 2.49427. Structure annealed in 19 s, f = 5.18000. Structure annealed in 19 s, f = 11.0820. Structure annealed in 19 s, f = 4.48521. Structure annealed in 19 s, f = 5.74595. Structure annealed in 19 s, f = 8.51041. Structure annealed in 19 s, f = 2.15666. Structure annealed in 19 s, f = 1.38427. Structure annealed in 20 s, f = 8.17494. Structure annealed in 19 s, f = 6.74792. Structure annealed in 19 s, f = 3.17270. Structure annealed in 19 s, f = 0.917804. Structure annealed in 20 s, f = 169.429. Structure annealed in 20 s, f = 169.343. Structure annealed in 19 s, f = 1.90401. Structure annealed in 19 s, f = 3.53742. Structure annealed in 19 s, f = 2.51768. Structure annealed in 20 s, f = 4.87322. Structure annealed in 19 s, f = 1.62740. Structure annealed in 19 s, f = 4.01386. Structure annealed in 20 s, f = 306.791. Structure annealed in 19 s, f = 5.22406. Structure annealed in 19 s, f = 0.769846. Structure annealed in 19 s, f = 3.50415. Structure annealed in 19 s, f = 16.4597. Structure annealed in 19 s, f = 6.86439. Structure annealed in 19 s, f = 2.02962. Structure annealed in 19 s, f = 4.64522. Structure annealed in 19 s, f = 3.72827. Structure annealed in 19 s, f = 2.67001. Structure annealed in 19 s, f = 4.00776. Structure annealed in 19 s, f = 2.07660. Structure annealed in 19 s, f = 3.78243. Structure annealed in 19 s, f = 7.90632. Structure annealed in 19 s, f = 4.84950. Structure annealed in 19 s, f = 1.81618. Structure annealed in 21 s, f = 650.296. Structure annealed in 19 s, f = 8.84769. Structure annealed in 19 s, f = 7.20112. Structure annealed in 20 s, f = 174.754. Structure annealed in 19 s, f = 3.92039. Structure annealed in 19 s, f = 5.82435. Structure annealed in 19 s, f = 4.70185. Structure annealed in 19 s, f = 7.48905. Structure annealed in 19 s, f = 3.15699. Structure annealed in 19 s, f = 5.94376. Structure annealed in 19 s, f = 4.48829. Structure annealed in 19 s, f = 7.22751. Structure annealed in 19 s, f = 2.26993. Structure annealed in 20 s, f = 23.3483. Structure annealed in 19 s, f = 4.16097. Structure annealed in 19 s, f = 3.21554. Structure annealed in 19 s, f = 3.12415. Structure annealed in 19 s, f = 8.49840. Structure annealed in 19 s, f = 2.49718. Structure annealed in 19 s, f = 9.95294. Structure annealed in 19 s, f = 6.49818. Structure annealed in 20 s, f = 309.049. Structure annealed in 19 s, f = 3.22831. Structure annealed in 19 s, f = 4.08167. Structure annealed in 19 s, f = 6.47948. Structure annealed in 19 s, f = 8.53221. Structure annealed in 19 s, f = 3.85893. Structure annealed in 19 s, f = 2.18685. Structure annealed in 19 s, f = 11.3010. Structure annealed in 19 s, f = 3.80592. Structure annealed in 19 s, f = 2.54118. Structure annealed in 19 s, f = 5.19841. Structure annealed in 19 s, f = 5.02699. Structure annealed in 19 s, f = 5.77974. Structure annealed in 19 s, f = 2.22963. Structure annealed in 19 s, f = 10.4627. Structure annealed in 19 s, f = 5.77871. Structure annealed in 19 s, f = 7.14431. Structure annealed in 19 s, f = 3.33512. Structure annealed in 19 s, f = 1.55467. Structure annealed in 19 s, f = 4.60344. Structure annealed in 19 s, f = 4.05253. Structure annealed in 19 s, f = 4.51470. Structure annealed in 19 s, f = 0.845847. Structure annealed in 19 s, f = 5.38381. Structure annealed in 19 s, f = 5.63966. Structure annealed in 19 s, f = 2.73864. Structure annealed in 19 s, f = 1.76733. Structure annealed in 20 s, f = 416.939. Structure annealed in 19 s, f = 5.18131. Structure annealed in 19 s, f = 4.55516. 100 structures finished in 45 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.61 5 0.0044 0.16 0 0.0019 0.02 2 2.3 0.29 0 0.2353 2.12 2 0.77 6 0.0058 0.30 0 0.0006 0.00 2 2.5 0.28 0 0.1814 1.16 3 0.84 9 0.0063 0.26 0 0.0014 0.01 2 3.0 0.28 0 0.1919 1.22 4 0.85 7 0.0059 0.30 0 0.0003 0.00 2 2.8 0.29 0 0.1718 1.24 5 0.92 8 0.0055 0.24 0 0.0010 0.01 3 3.5 0.28 0 0.2106 1.41 6 1.38 9 0.0095 0.47 0 0.0031 0.03 2 3.6 0.29 0 0.2648 1.86 7 1.55 13 0.0093 0.45 0 0.0015 0.01 2 4.6 0.29 0 0.3663 3.37 8 1.63 16 0.0101 0.41 0 0.0010 0.01 3 4.1 0.29 0 0.2231 1.30 9 1.77 14 0.0111 0.44 0 0.0019 0.01 3 3.8 0.29 0 0.3912 3.45 10 1.82 19 0.0106 0.55 0 0.0014 0.01 3 4.9 0.30 0 0.3085 2.59 11 1.90 15 0.0113 0.66 0 0.0014 0.01 3 3.9 0.28 0 0.2179 1.33 12 1.92 16 0.0103 0.41 0 0.0009 0.01 3 4.7 0.30 0 0.3649 3.23 13 2.03 18 0.0126 0.51 0 0.0022 0.02 2 4.0 0.28 0 0.2982 2.21 14 2.08 10 0.0095 0.47 0 0.0006 0.00 5 5.0 0.33 0 0.3606 3.59 15 2.16 22 0.0119 0.45 0 0.0011 0.01 3 5.2 0.28 0 0.3934 3.23 16 2.19 13 0.0134 0.79 0 0.0007 0.01 2 3.8 0.29 0 0.2410 1.85 17 2.23 11 0.0111 0.57 0 0.0018 0.02 5 5.8 0.28 0 0.3900 3.62 18 2.27 23 0.0118 0.58 0 0.0009 0.01 3 5.7 0.28 0 0.2644 2.05 19 2.49 12 0.0144 0.91 0 0.0014 0.01 2 3.6 0.29 0 0.3226 2.64 20 2.50 10 0.0134 0.92 0 0.0014 0.01 3 4.5 0.28 0 0.4480 4.06 Ave 1.69 13 0.0099 0.49 0 0.0013 0.01 3 4.1 0.29 0 0.2923 2.38 +/- 0.59 5 0.0029 0.20 0 0.0006 0.01 1 0.9 0.01 0 0.0812 0.94 Min 0.61 5 0.0044 0.16 0 0.0003 0.00 2 2.3 0.28 0 0.1718 1.16 Max 2.50 23 0.0144 0.92 0 0.0031 0.03 5 5.8 0.33 0 0.4480 4.06 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 99 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H CYS 45 - O ALA 41 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4038 upper limits, 4038 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 LYS HB2 HB3 1.8065 20 ******************** swapped 26 LYS HB2 HB3 1.0398 20 -------------------- as input 27 GLN HB2 HB3 0.8562 20 ******************** swapped 27 GLN HG2 HG3 1.8884 20 ******************** swapped 32 ILE HG12 HG13 2.6221 20 -------------------- as input 36 LYS HB2 HB3 0.6697 20 ******************** swapped 36 LYS HG2 HG3 0.6660 20 -------------------- as input 36 LYS HD2 HD3 1.3895 20 -------------------- as input 37 ILE HG12 HG13 0.7939 20 -------------------- as input 38 SER HB2 HB3 0.6248 20 -------------------- as input 40 GLU HB2 HB3 0.7208 20 ******************** swapped 42 LEU HB2 HB3 1.8201 20 ******************** swapped 43 LEU HB2 HB3 0.2802 20 -------------------- as input 44 GLU HG2 HG3 0.3782 20 ******************** swapped 47 ASP HB2 HB3 1.2676 20 ******************** swapped 48 LEU HB2 HB3 0.2645 20 ******************** swapped 49 LEU HB2 HB3 0.6576 20 -------------------- as input 53 LEU QD1 QD2 20.1227 20 -------------------- as input 55 GLU HB2 HB3 1.4071 20 -------------------- as input 55 GLU HG2 HG3 1.0837 20 -------------------- as input 56 PRO HD2 HD3 2.7509 20 -------------------- as input 58 PRO HG2 HG3 1.1001 20 -------------------- as input 58 PRO HD2 HD3 3.5744 20 -------------------- as input 61 GLN HB2 HB3 0.8608 20 -------------------- as input 62 LEU HB2 HB3 0.6778 20 ******************** swapped 64 ASP HB2 HB3 1.4193 20 ******************** swapped 66 GLY HA2 HA3 3.1921 20 -------------------- as input 68 GLN HB2 HB3 1.8345 20 ******************** swapped 68 GLN HG2 HG3 0.7351 20 -------------------- as input 68 GLN HE21 HE22 2.8039 20 -------------------- as input 69 LEU HB2 HB3 4.0322 20 ******************** swapped 70 LEU HB2 HB3 2.6116 20 ******************** swapped 72 TYR HB2 HB3 0.3789 20 -------------------- as input 73 CYS HB2 HB3 0.8064 20 -------------------- as input 75 GLY HA2 HA3 0.2921 20 -------------------- as input 76 TYR HB2 HB3 0.8863 20 ******************** swapped 78 ASP HB2 HB3 0.8382 20 -------------------- as input 80 ILE HG12 HG13 0.2392 20 ******************** swapped 81 PRO HB2 HB3 0.8904 20 ******************** swapped 84 ARG HB2 HB3 2.3225 20 -------------------- as input 85 ASN HB2 HB3 1.7744 20 -------------------- as input 86 LYS HB2 HB3 1.9673 20 -------------------- as input 90 ARG HG2 HG3 0.5098 20 -------------------- as input 91 GLU HB2 HB3 1.2251 20 ******************** swapped 91 GLU HG2 HG3 1.1104 20 -------------------- as input 95 LYS HB2 HB3 1.1860 20 -------------------- as input 95 LYS HD2 HD3 0.7929 20 -------------------- as input 96 LEU HB2 HB3 0.9820 20 ******************** swapped 97 GLU HB2 HB3 2.1653 20 ******************** swapped 97 GLU HG2 HG3 0.8221 20 ******************** swapped 98 LEU HB2 HB3 0.3966 20 -------------------- as input 100 LEU HB2 HB3 4.7458 20 -------------------- as input 101 GLN HB2 HB3 0.4985 20 -------------------- as input 101 GLN HG2 HG3 3.1335 20 ******************** swapped 101 GLN HE21 HE22 0.7865 20 ******************** swapped 102 GLU HB2 HB3 0.6335 20 ******************** swapped 102 GLU HG2 HG3 0.3334 20 ******************** swapped 103 LEU HB2 HB3 4.3818 20 -------------------- as input 104 GLN HB2 HB3 5.5627 20 -------------------- as input 104 GLN HG2 HG3 1.9040 20 -------------------- as input 104 GLN HE21 HE22 0.4023 20 ******************** swapped 111 GLY HA2 HA3 1.4345 20 -------------------- as input 113 PRO HB2 HB3 0.2934 20 ******************** swapped 113 PRO HG2 HG3 1.4684 20 ******************** swapped 113 PRO HD2 HD3 1.6841 20 -------------------- as input 114 GLY HA2 HA3 0.8777 20 -------------------- as input 117 PRO HB2 HB3 1.9887 20 ******************** swapped 119 LEU HB2 HB3 4.4697 20 ******************** swapped 121 ASN HB2 HB3 4.3082 20 ******************** swapped 121 ASN HD21 HD22 1.9554 20 ******************** swapped 122 LEU HB2 HB3 2.1295 20 ******************** swapped 123 LEU HB2 HB3 1.1533 20 ******************** swapped 124 SER HB2 HB3 1.9666 20 ******************** swapped 125 CYS HB2 HB3 9.3084 20 -------------------- as input 127 GLN HB2 HB3 2.1845 20 ******************** swapped 127 GLN HE21 HE22 0.2360 20 ******************** swapped 128 GLU HB2 HB3 1.1061 20 ******************** swapped 129 ILE HG12 HG13 0.6829 20 ******************** swapped 134 GLN HG2 HG3 5.1269 20 -------------------- as input 134 GLN HE21 HE22 2.1127 20 ******************** swapped 80 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 104 stereospecific assignments. Number of modified restraints: 4124 Distance restraint file "final.upl" written, 4038 upper limits, 4038 assignments. Distance bounds: All : 4124 100.0% Intraresidue, |i-j|=0 : 755 18.3% Sequential, |i-j|=1 : 1082 26.2% Short-range, |i-j|<=1 : 1837 44.5% Medium-range, 1<|i-j|<5: 1345 32.6% Long-range, |i-j|>=5 : 942 22.8% Limit -2.99 A : 176 4.3% Limit 3.00-3.99 A : 996 24.2% Limit 4.00-4.99 A : 1350 32.7% Limit 5.00-5.99 A : 999 24.2% Limit 6.00- A : 603 14.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Structure annealed in 20 s, f = 0.703880. Structure annealed in 20 s, f = 2.19718. Structure annealed in 20 s, f = 0.836134. Structure annealed in 20 s, f = 1.43079. Structure annealed in 20 s, f = 0.819336. Structure annealed in 20 s, f = 1.10491. Structure annealed in 20 s, f = 3.09989. Structure annealed in 20 s, f = 0.668486. Structure annealed in 20 s, f = 0.583710. Structure annealed in 19 s, f = 2.99157. Structure annealed in 21 s, f = 188.152. Structure annealed in 20 s, f = 145.851. Structure annealed in 20 s, f = 1.27249. Structure annealed in 20 s, f = 0.704775. Structure annealed in 20 s, f = 88.3759. Structure annealed in 20 s, f = 1.55807. Structure annealed in 20 s, f = 1.52181. Structure annealed in 20 s, f = 0.754987. Structure annealed in 20 s, f = 0.626648. Structure annealed in 20 s, f = 0.534420. Structure annealed in 19 s, f = 0.524036. Structure annealed in 20 s, f = 0.819726. Structure annealed in 20 s, f = 1.89043. Structure annealed in 20 s, f = 1.55497. Structure annealed in 20 s, f = 2.56383. Structure annealed in 20 s, f = 1.59375. Structure annealed in 20 s, f = 2.08130. Structure annealed in 19 s, f = 0.766676. Structure annealed in 19 s, f = 0.589336. Structure annealed in 20 s, f = 0.900710. Structure annealed in 20 s, f = 2.08418. Structure annealed in 20 s, f = 0.513760. Structure annealed in 20 s, f = 0.656985. Structure annealed in 21 s, f = 327.832. Structure annealed in 20 s, f = 1.43587. Structure annealed in 19 s, f = 1.78488. Structure annealed in 20 s, f = 1.93311. Structure annealed in 20 s, f = 2.73902. Structure annealed in 20 s, f = 4.10533. Structure annealed in 20 s, f = 0.668439. Structure annealed in 20 s, f = 0.443029. Structure annealed in 20 s, f = 0.477426. Structure annealed in 20 s, f = 1.30695. Structure annealed in 19 s, f = 2.32770. Structure annealed in 20 s, f = 2.75999. Structure annealed in 20 s, f = 4.59762. Structure annealed in 20 s, f = 1.01445. Structure annealed in 19 s, f = 0.565775. Structure annealed in 20 s, f = 1.66372. Structure annealed in 20 s, f = 0.558302. Structure annealed in 20 s, f = 2.92954. Structure annealed in 20 s, f = 0.851836. Structure annealed in 20 s, f = 0.822372. Structure annealed in 20 s, f = 1.30093. Structure annealed in 19 s, f = 1.66825. Structure annealed in 20 s, f = 0.627691. Structure annealed in 20 s, f = 0.812065. Structure annealed in 20 s, f = 0.821724. Structure annealed in 20 s, f = 1.02968. Structure annealed in 20 s, f = 2.53744. Structure annealed in 20 s, f = 1.75794. Structure annealed in 20 s, f = 0.578797. Structure annealed in 20 s, f = 1.90082. Structure annealed in 20 s, f = 0.742333. Structure annealed in 20 s, f = 1.53264. Structure annealed in 20 s, f = 2.25595. Structure annealed in 20 s, f = 1.36428. Structure annealed in 20 s, f = 0.765144. Structure annealed in 20 s, f = 1.31824. Structure annealed in 20 s, f = 4.05104. Structure annealed in 20 s, f = 3.17851. Structure annealed in 19 s, f = 0.515374. Structure annealed in 20 s, f = 85.5345. Structure annealed in 20 s, f = 0.836114. Structure annealed in 20 s, f = 1.31834. Structure annealed in 20 s, f = 2.91647. Structure annealed in 20 s, f = 0.903624. Structure annealed in 19 s, f = 1.09184. Structure annealed in 19 s, f = 0.527059. Structure annealed in 20 s, f = 1.36625. Structure annealed in 20 s, f = 0.522660. Structure annealed in 19 s, f = 0.914913. Structure annealed in 19 s, f = 1.08378. Structure annealed in 20 s, f = 1.85607. Structure annealed in 20 s, f = 2.80066. Structure annealed in 20 s, f = 3.38869. Structure annealed in 20 s, f = 1.42976. Structure annealed in 20 s, f = 0.630808. Structure annealed in 19 s, f = 1.40547. Structure annealed in 20 s, f = 1.66427. Structure annealed in 20 s, f = 0.495040. Structure annealed in 20 s, f = 2.55147. Structure annealed in 20 s, f = 2.55107. 100 structures finished in 49 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.44 0 0.0016 0.07 0 0.0004 0.00 2 2.0 0.29 0 0.1181 0.80 2 0.48 1 0.0020 0.11 0 0.0007 0.01 2 2.5 0.29 0 0.1478 0.96 3 0.50 2 0.0027 0.14 0 0.0006 0.00 2 2.4 0.29 0 0.1225 0.89 4 0.51 1 0.0023 0.13 0 0.0000 0.00 2 2.2 0.29 0 0.1380 1.05 5 0.51 2 0.0030 0.25 0 0.0004 0.00 2 2.1 0.29 0 0.1528 1.36 6 0.52 1 0.0027 0.16 0 0.0007 0.01 2 2.5 0.29 0 0.1417 0.93 7 0.52 2 0.0027 0.14 0 0.0012 0.01 2 2.4 0.28 0 0.1987 1.69 8 0.52 1 0.0014 0.10 0 0.0003 0.00 2 2.2 0.29 0 0.0993 0.73 9 0.53 1 0.0024 0.12 0 0.0004 0.00 2 2.3 0.29 0 0.1810 1.64 10 0.53 2 0.0031 0.16 0 0.0005 0.00 2 2.1 0.29 0 0.1414 0.97 11 0.56 1 0.0023 0.11 0 0.0004 0.00 2 2.4 0.29 0 0.1218 0.96 12 0.57 1 0.0031 0.18 0 0.0008 0.01 2 2.5 0.29 0 0.1692 1.10 13 0.58 3 0.0028 0.13 0 0.0006 0.00 2 2.8 0.29 0 0.1434 0.98 14 0.58 2 0.0037 0.27 0 0.0001 0.00 2 2.2 0.29 0 0.1535 1.09 15 0.59 2 0.0025 0.13 0 0.0004 0.00 2 2.4 0.29 0 0.1199 0.84 16 0.63 4 0.0038 0.18 0 0.0004 0.00 2 2.6 0.29 0 0.1190 0.87 17 0.63 4 0.0041 0.22 0 0.0007 0.00 2 2.6 0.29 0 0.1428 1.11 18 0.63 2 0.0047 0.43 0 0.0002 0.00 2 1.8 0.29 0 0.0968 0.64 19 0.66 1 0.0029 0.14 0 0.0001 0.00 2 2.9 0.29 0 0.1602 1.11 20 0.67 1 0.0027 0.21 0 0.0007 0.01 3 2.7 0.29 0 0.1989 2.17 Ave 0.56 2 0.0028 0.17 0 0.0005 0.00 2 2.4 0.29 0 0.1433 1.09 +/- 6.04E-02 1 0.0008 0.08 0 0.0003 0.00 0 0.3 0.00 0 0.0279 0.36 Min 0.44 0 0.0014 0.07 0 0.0000 0.00 2 1.8 0.28 0 0.0968 0.64 Max 0.67 4 0.0047 0.43 0 0.0012 0.01 3 2.9 0.29 0 0.1989 2.17 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 107 14 0 0 2 109 11 0 1 (ALA 16) 3 102 19 0 0 4 108 13 0 0 5 106 15 0 0 6 105 16 0 0 7 102 19 0 0 8 108 13 0 0 9 104 17 0 0 10 107 14 0 0 11 106 15 0 0 12 103 18 0 0 13 106 15 0 0 14 105 16 0 0 15 105 16 0 0 16 104 17 0 0 17 102 19 0 0 18 104 17 0 0 19 106 15 0 0 20 104 17 0 0 all 86.9% 13.1% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 72 s Total computation time: 273 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 HD2 HE1 HIS 4 HD2 HE1 HIS 5 HD2 HE1 HIS 6 H HD2 HE1 HIS 7 HD2 HE1 HIS 8 HD2 HE1 HIS 10 HE1 CYS 45 HG HIS 67 HE1 CYS 79 HG CYS 125 HG 24 missing chemical shifts, completeness 96.7%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HD2 HE1 HIS 4 HD2 HE1 HIS 5 H HD2 HE1 HIS 6 H HD2 HE1 HIS 7 H HD2 HE1 HIS 8 H HD2 HE1 SER 9 H HIS 10 H HE1 ASN 13 H GLY 14 H ALA 15 H ALA 16 H GLY 17 H THR 18 H LYS 19 H VAL 20 H LEU 22 H THR 25 H LYS 26 H GLN 27 H ALA 28 H SER 33 H ALA 34 H ASP 35 H LYS 36 H ILE 37 H SER 38 H LYS 39 H CYS 45 HG LEU 53 H ASN 59 H SER 60 H GLN 61 H LEU 62 H VAL 63 H ASP 64 H THR 65 H HIS 67 H HE1 CYS 73 HG TYR 76 H VAL 77 H ASP 78 H CYS 79 H HG GLN 82 H THR 83 H LYS 86 H PHE 87 H HZ PHE 89 H GLN 104 H SER 106 H SER 107 H ALA 108 H ALA 109 H GLY 111 H VAL 112 H GLY 114 H THR 115 H ASN 116 H VAL 118 H LEU 119 H ASN 120 H CYS 125 HG ARG 135 H 84 missing chemical shifts, completeness 88.6%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1851 0.000 0.000 0.295 0.007 1 0.030 2 2362 0.000 0.000 0.118 0.002 1 0.020 3 2362 0.000 0.001 2.628 0.054 1 0.400 Atom Residue Shift Median Deviation Peaks N ARG 84 120.079 120.079 2.628 20 H ARG 84 8.993 8.997 0.118 24 HB3 LEU 123 1.859 1.875 0.295 3 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 11202 2 -0.118 H ARG 84 11202 3 2.628 N ARG 84 11570 1 -0.295 HB3 LEU 123 3 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4247 0.000 0.000 0.016 0.001 0 0.030 2 6026 0.000 0.000 0.016 0.001 0 0.020 3 6026 0.000 0.000 0.001 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 : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atom Shift Dev Mean +/- Minimum Maximum CA PRO 81 40.662 16.20 62.85 1.37 59.50 66.30 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3533 0.000 0.000 0.118 0.003 3 0.030 2 5601 0.000 0.000 0.195 0.008 16 0.020 3 5601 0.000 0.000 0.173 0.007 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 PRO 81 2.139 2.252 0.195 19 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11257 2 0.113 HB2 PRO 81 11258 1 0.118 HB2 PRO 81 11259 1 0.111 HB2 PRO 81 11259 2 0.113 HB2 PRO 81 11260 2 0.113 HB2 PRO 81 11261 2 0.113 HB2 PRO 81 11264 2 0.113 HB2 PRO 81 11265 2 0.113 HB2 PRO 81 11266 2 0.113 HB2 PRO 81 11270 1 0.111 HB2 PRO 81 11270 2 -0.195 HB2 PRO 81 11272 2 0.113 HB2 PRO 81 11274 2 -0.195 HB2 PRO 81 11275 2 -0.195 HB2 PRO 81 11276 2 -0.195 HB2 PRO 81 11277 2 -0.195 HB2 PRO 81 11278 2 -0.195 HB2 PRO 81 11279 2 -0.195 HB2 PRO 81 11281 2 0.113 HB2 PRO 81 19 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Deviation of -2.605 ppm in atom CA HIS 4 Deviation of 0.438 ppm in atom CA SER 38 Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Deviation of 24.080 ppm in atom CA PRO 81 Deviation of 0.479 ppm in atom CB GLN 82 4 significant deviations, average deviation 0.063 ppm. New proton list should be shifted by 0.046 ppm. Chemical shift list "d2oc_sw.prot" read, 0 chemical shifts. PRO 58: 32.16 27.78 4.38 1.000 0.000 trans PRO 81: 32.59 27.30 5.29 0.997 0.003 trans PRO 113: 31.81 27.46 4.34 1.000 0.000 trans PRO 117: 32.10 27.30 4.80 0.999 0.001 trans =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle5.upl" read, 4459 upper limits, 7125 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 11943 upper limits added, 215/558 at lower/upper bound, average 4.46 A. 6224 duplicate distance restraints deleted. 1445 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4274 upper limits, 6394 assignments. Distance bounds: All : 4274 100.0% Intraresidue, |i-j|=0 : 884 20.7% Sequential, |i-j|=1 : 1128 26.4% Short-range, |i-j|<=1 : 2012 47.1% Medium-range, 1<|i-j|<5: 1279 29.9% Long-range, |i-j|>=5 : 983 23.0% Limit -2.99 A : 98 2.3% Limit 3.00-3.99 A : 1081 25.3% Limit 4.00-4.99 A : 1508 35.3% Limit 5.00-5.99 A : 1022 23.9% Limit 6.00- A : 565 13.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. Structure annealed in 22 s, f = 0.921588. Structure annealed in 22 s, f = 8.60196. Structure annealed in 22 s, f = 2.19701. Structure annealed in 23 s, f = 4.50621. Structure annealed in 22 s, f = 0.969643. Structure annealed in 22 s, f = 4.61021. Structure annealed in 22 s, f = 1.32228. Structure annealed in 22 s, f = 1.97626. Structure annealed in 23 s, f = 1.37334. Structure annealed in 23 s, f = 133.510. Structure annealed in 23 s, f = 2.74474. Structure annealed in 22 s, f = 7.99262. Structure annealed in 22 s, f = 3.06778. Structure annealed in 22 s, f = 6.40882. Structure annealed in 23 s, f = 3.61530. Structure annealed in 22 s, f = 4.13102. Structure annealed in 22 s, f = 7.69228. Structure annealed in 22 s, f = 4.60207. Structure annealed in 22 s, f = 1.55797. Structure annealed in 22 s, f = 3.65747. Structure annealed in 22 s, f = 4.51740. Structure annealed in 23 s, f = 18.9250. Structure annealed in 22 s, f = 6.06597. Structure annealed in 22 s, f = 3.10881. Structure annealed in 24 s, f = 2.58814. Structure annealed in 22 s, f = 3.03788. Structure annealed in 22 s, f = 2.58139. Structure annealed in 22 s, f = 1.93520. Structure annealed in 22 s, f = 5.45152. Structure annealed in 23 s, f = 10.7067. Structure annealed in 22 s, f = 3.07381. Structure annealed in 22 s, f = 3.88386. Structure annealed in 22 s, f = 14.1227. Structure annealed in 22 s, f = 6.11237. Structure annealed in 22 s, f = 5.16005. Structure annealed in 22 s, f = 5.48694. Structure annealed in 23 s, f = 9.48852. Structure annealed in 23 s, f = 8.98255. Structure annealed in 22 s, f = 6.71801. Structure annealed in 22 s, f = 5.91504. Structure annealed in 22 s, f = 126.000. Structure annealed in 22 s, f = 2.67766. Structure annealed in 22 s, f = 3.30759. Structure annealed in 22 s, f = 1.66982. Structure annealed in 22 s, f = 8.70324. Structure annealed in 22 s, f = 5.85176. Structure annealed in 22 s, f = 7.81774. Structure annealed in 22 s, f = 2.50060. Structure annealed in 22 s, f = 2.64675. Structure annealed in 22 s, f = 0.787677. Structure annealed in 22 s, f = 4.17679. Structure annealed in 22 s, f = 5.62875. Structure annealed in 22 s, f = 3.57871. Structure annealed in 22 s, f = 1.42555. Structure annealed in 22 s, f = 2.36827. Structure annealed in 22 s, f = 1.21060. Structure annealed in 22 s, f = 2.36614. Structure annealed in 22 s, f = 1.58994. Structure annealed in 22 s, f = 1.30273. Structure annealed in 22 s, f = 5.66017. Structure annealed in 22 s, f = 1.32997. Structure annealed in 22 s, f = 5.76378. Structure annealed in 22 s, f = 0.757690. Structure annealed in 22 s, f = 5.22985. Structure annealed in 22 s, f = 2.16802. Structure annealed in 22 s, f = 0.830999. Structure annealed in 22 s, f = 1.72833. Structure annealed in 22 s, f = 6.76613. Structure annealed in 23 s, f = 7.86136. Structure annealed in 22 s, f = 2.67233. Structure annealed in 22 s, f = 0.929479. Structure annealed in 22 s, f = 6.65225. Structure annealed in 23 s, f = 3.06745. Structure annealed in 22 s, f = 4.93553. Structure annealed in 22 s, f = 2.58794. Structure annealed in 22 s, f = 4.40175. Structure annealed in 22 s, f = 14.4386. Structure annealed in 22 s, f = 1.19562. Structure annealed in 23 s, f = 8.93318. Structure annealed in 22 s, f = 3.86509. Structure annealed in 22 s, f = 5.03678. Structure annealed in 22 s, f = 0.813858. Structure annealed in 22 s, f = 5.78622. Structure annealed in 23 s, f = 19.7806. Structure annealed in 22 s, f = 2.26633. Structure annealed in 22 s, f = 3.40129. Structure annealed in 22 s, f = 2.53802. Structure annealed in 22 s, f = 6.08547. Structure annealed in 22 s, f = 2.79486. Structure annealed in 22 s, f = 6.87951. Structure annealed in 22 s, f = 2.46724. Structure annealed in 23 s, f = 2.86786. Structure annealed in 22 s, f = 4.74435. Structure annealed in 22 s, f = 5.43500. Structure annealed in 22 s, f = 1.02439. Structure annealed in 22 s, f = 3.50795. 100 structures finished in 51 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.76 5 0.0042 0.30 0 0.0004 0.00 2 2.6 0.29 0 0.1596 1.46 2 0.79 6 0.0044 0.23 0 0.0011 0.01 2 3.1 0.30 0 0.2057 1.29 3 0.81 3 0.0041 0.31 0 0.0004 0.00 2 2.9 0.29 0 0.1423 1.11 4 0.83 4 0.0040 0.25 0 0.0003 0.00 3 3.0 0.29 0 0.2571 2.23 5 0.92 5 0.0046 0.32 0 0.0006 0.01 3 3.1 0.29 0 0.1484 1.18 6 0.93 4 0.0052 0.33 0 0.0016 0.01 2 3.5 0.29 0 0.2026 1.31 7 0.97 8 0.0053 0.24 0 0.0008 0.01 2 2.9 0.29 0 0.3390 2.71 8 1.02 7 0.0061 0.42 0 0.0011 0.01 2 2.8 0.29 0 0.2239 1.22 9 1.20 8 0.0062 0.31 0 0.0006 0.01 3 3.4 0.29 0 0.1974 1.44 10 1.21 9 0.0067 0.43 0 0.0001 0.00 2 3.0 0.29 0 0.1409 1.08 11 1.30 11 0.0067 0.31 0 0.0003 0.00 3 3.7 0.29 0 0.1406 1.15 12 1.32 7 0.0080 0.67 0 0.0002 0.00 2 2.4 0.29 0 0.1438 1.28 13 1.33 10 0.0072 0.43 0 0.0020 0.02 2 3.2 0.29 0 0.2087 1.45 14 1.37 11 0.0061 0.31 0 0.0016 0.01 2 4.7 0.29 0 0.3966 2.77 15 1.43 11 0.0080 0.48 0 0.0000 0.00 3 3.0 0.29 0 0.1874 1.18 16 1.56 12 0.0082 0.62 0 0.0004 0.00 4 3.3 0.29 0 0.1557 1.13 17 1.59 10 0.0065 0.39 0 0.0014 0.01 2 5.0 0.29 0 0.3494 2.81 18 1.67 13 0.0082 0.56 0 0.0009 0.01 2 4.2 0.30 0 0.2136 1.17 19 1.73 10 0.0071 0.56 0 0.0026 0.02 3 4.7 0.39 0 0.2649 2.19 20 1.94 13 0.0101 0.54 0 0.0007 0.01 2 3.7 0.28 0 0.2709 2.21 Ave 1.23 8 0.0063 0.40 0 0.0009 0.01 2 3.4 0.30 0 0.2174 1.62 +/- 0.34 3 0.0016 0.13 0 0.0007 0.01 1 0.7 0.02 0 0.0733 0.60 Min 0.76 3 0.0040 0.23 0 0.0000 0.00 2 2.4 0.28 0 0.1406 1.08 Max 1.94 13 0.0101 0.67 0 0.0026 0.02 4 5.0 0.39 0 0.3966 2.81 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 100 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, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. 2363 of 2363 peaks, 2363 of 2363 assignments selected. Volume of 2363 peaks set. Calibration constant for peak list 1: 7.46E+06 Upper limit set for 2363 peaks. Distance bounds: All : 2363 100.0% Intraresidue, |i-j|=0 : 830 35.1% Sequential, |i-j|=1 : 733 31.0% Short-range, |i-j|<=1 : 1563 66.1% Medium-range, 1<|i-j|<5: 287 12.1% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 258 10.9% Limit 3.00-3.99 A : 718 30.4% Limit 4.00-4.99 A : 820 34.7% Limit 5.00-5.99 A : 397 16.8% Limit 6.00- A : 170 7.2% Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. 6029 of 8392 peaks, 6029 of 8392 assignments selected. Volume of 6029 peaks set. Calibration constant for peak list 2: 1.11E+07 Upper limit set for 6029 peaks. Distance bounds: All : 6029 100.0% Intraresidue, |i-j|=0 : 3497 58.0% Sequential, |i-j|=1 : 493 8.2% Short-range, |i-j|<=1 : 3990 66.2% Medium-range, 1<|i-j|<5: 257 4.3% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 877 14.5% Limit 3.00-3.99 A : 1721 28.5% Limit 4.00-4.99 A : 2117 35.1% Limit 5.00-5.99 A : 849 14.1% Limit 6.00- A : 465 7.7% Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. 5603 of 13995 peaks, 5603 of 13995 assignments selected. Volume of 5603 peaks set. Calibration constant for peak list 3: 1.88E+07 Upper limit set for 5603 peaks. Distance bounds: All : 5603 100.0% Intraresidue, |i-j|=0 : 3119 55.7% Sequential, |i-j|=1 : 166 3.0% Short-range, |i-j|<=1 : 3285 58.6% Medium-range, 1<|i-j|<5: 248 4.4% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 860 15.3% Limit 3.00-3.99 A : 1668 29.8% Limit 4.00-4.99 A : 1881 33.6% Limit 5.00-5.99 A : 766 13.7% Limit 6.00- A : 428 7.6% 13995 of 13995 peaks, 13995 of 13995 assignments selected. 0 of 13995 peaks, 0 of 13995 assignments selected. Assignment of 13995 peaks deleted. 13995 of 13995 peaks, 13995 of 13995 assignments selected. Distance restraint file "cycle6.upl" read, 4274 upper limits, 6394 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7229 upper limits, 7229 assignments. 2363 of 13995 peaks, 3039 of 27048 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2363 peaks, 2991 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2363 peaks, 1850 assignments. 6029 of 13995 peaks, 12244 of 27048 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 6029 peaks, 12083 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 6029 peaks, 4246 assignments. 5603 of 13995 peaks, 11765 of 27048 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5603 peaks, 11506 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5603 peaks, 3533 assignments. 11948 upper limits added, 215/559 at lower/upper bound, average 4.46 A. 6223 duplicate distance restraints deleted. 1972 ambiguous distance restraints replaced by 3034 unambiguous ones. 2750 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4037 upper limits, 4037 assignments. Distance bounds: All : 4037 100.0% Intraresidue, |i-j|=0 : 736 18.2% Sequential, |i-j|=1 : 1076 26.7% Short-range, |i-j|<=1 : 1812 44.9% Medium-range, 1<|i-j|<5: 1270 31.5% Long-range, |i-j|>=5 : 955 23.7% Limit -2.99 A : 82 2.0% Limit 3.00-3.99 A : 941 23.3% Limit 4.00-4.99 A : 1288 31.9% Limit 5.00-5.99 A : 992 24.6% Limit 6.00- A : 734 18.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 9.06542. Structure annealed in 20 s, f = 9.68664. Structure annealed in 19 s, f = 8.17818. Structure annealed in 19 s, f = 1.48866. Structure annealed in 19 s, f = 0.760575. Structure annealed in 19 s, f = 1.90202. Structure annealed in 19 s, f = 2.71773. Structure annealed in 19 s, f = 5.65355. Structure annealed in 19 s, f = 4.88300. Structure annealed in 19 s, f = 10.9745. Structure annealed in 19 s, f = 10.7791. Structure annealed in 19 s, f = 3.46223. Structure annealed in 19 s, f = 8.11698. Structure annealed in 20 s, f = 21.2264. Structure annealed in 19 s, f = 7.02429. Structure annealed in 19 s, f = 6.96241. Structure annealed in 19 s, f = 3.76729. Structure annealed in 19 s, f = 8.35776. Structure annealed in 19 s, f = 0.826861. Structure annealed in 20 s, f = 155.649. Structure annealed in 19 s, f = 3.23113. Structure annealed in 19 s, f = 5.23348. Structure annealed in 19 s, f = 4.29635. Structure annealed in 19 s, f = 4.18927. Structure annealed in 19 s, f = 3.90694. Structure annealed in 19 s, f = 0.860702. Structure annealed in 19 s, f = 0.992745. Structure annealed in 20 s, f = 176.281. Structure annealed in 19 s, f = 7.34198. Structure annealed in 19 s, f = 3.41947. Structure annealed in 19 s, f = 4.37013. Structure annealed in 19 s, f = 3.77758. Structure annealed in 20 s, f = 95.9703. Structure annealed in 19 s, f = 5.50316. Structure annealed in 19 s, f = 2.78026. Structure annealed in 21 s, f = 436.982. Structure annealed in 19 s, f = 0.835483. Structure annealed in 19 s, f = 26.6446. Structure annealed in 19 s, f = 2.14683. Structure annealed in 19 s, f = 8.43368. Structure annealed in 19 s, f = 5.92471. Structure annealed in 19 s, f = 4.56981. Structure annealed in 19 s, f = 5.99568. Structure annealed in 20 s, f = 80.8633. Structure annealed in 19 s, f = 10.7537. Structure annealed in 20 s, f = 6.32318. Structure annealed in 19 s, f = 0.671717. Structure annealed in 20 s, f = 8.01889. Structure annealed in 19 s, f = 3.77148. Structure annealed in 19 s, f = 2.59792. Structure annealed in 19 s, f = 4.38427. Structure annealed in 19 s, f = 2.88841. Structure annealed in 19 s, f = 2.67687. Structure annealed in 19 s, f = 5.14922. Structure annealed in 19 s, f = 20.8211. Structure annealed in 20 s, f = 170.279. Structure annealed in 19 s, f = 4.44498. Structure annealed in 19 s, f = 5.15781. Structure annealed in 19 s, f = 0.796760. Structure annealed in 19 s, f = 0.983009. Structure annealed in 19 s, f = 2.18016. Structure annealed in 19 s, f = 2.02255. Structure annealed in 19 s, f = 2.26698. Structure annealed in 19 s, f = 17.8955. Structure annealed in 19 s, f = 2.25823. Structure annealed in 19 s, f = 5.92615. Structure annealed in 19 s, f = 7.59681. Structure annealed in 19 s, f = 3.42837. Structure annealed in 19 s, f = 2.74474. Structure annealed in 20 s, f = 94.3825. Structure annealed in 19 s, f = 4.04388. Structure annealed in 19 s, f = 1.89432. Structure annealed in 19 s, f = 4.00966. Structure annealed in 19 s, f = 0.804588. Structure annealed in 19 s, f = 0.667649. Structure annealed in 19 s, f = 7.21761. Structure annealed in 19 s, f = 14.3138. Structure annealed in 19 s, f = 6.84775. Structure annealed in 19 s, f = 0.491957. Structure annealed in 19 s, f = 5.41979. Structure annealed in 19 s, f = 6.92318. Structure annealed in 19 s, f = 6.84475. Structure annealed in 19 s, f = 1.20305. Structure annealed in 19 s, f = 8.98686. Structure annealed in 19 s, f = 9.32550. Structure annealed in 20 s, f = 203.848. Structure annealed in 19 s, f = 16.2050. Structure annealed in 19 s, f = 0.960417. Structure annealed in 19 s, f = 4.10766. Structure annealed in 19 s, f = 1.09747. Structure annealed in 19 s, f = 6.31000. Structure annealed in 19 s, f = 3.06919. Structure annealed in 19 s, f = 4.66386. Structure annealed in 19 s, f = 1.06518. 100 structures finished in 47 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.49 2 0.0031 0.19 0 0.0000 0.00 2 2.0 0.29 0 0.1629 1.08 2 0.67 3 0.0047 0.27 0 0.0009 0.01 2 2.8 0.29 0 0.2177 1.28 3 0.67 5 0.0046 0.25 0 0.0004 0.00 2 3.0 0.29 0 0.1861 1.23 4 0.76 6 0.0051 0.25 0 0.0019 0.02 2 2.9 0.29 0 0.2897 2.11 5 0.80 3 0.0051 0.32 0 0.0016 0.01 2 3.3 0.29 0 0.2114 1.20 6 0.80 4 0.0047 0.20 0 0.0009 0.01 2 3.5 0.29 0 0.2873 2.23 7 0.81 6 0.0048 0.24 0 0.0000 0.00 2 3.4 0.29 0 0.1896 1.34 8 0.83 4 0.0046 0.17 0 0.0013 0.01 2 3.4 0.29 0 0.1838 1.19 9 0.84 7 0.0057 0.29 0 0.0004 0.00 2 3.2 0.29 0 0.1759 1.24 10 0.86 7 0.0059 0.28 0 0.0014 0.01 2 3.2 0.28 0 0.2082 1.45 11 0.96 8 0.0068 0.31 0 0.0000 0.00 2 3.3 0.29 0 0.1769 1.08 12 0.98 6 0.0056 0.29 0 0.0012 0.01 2 3.8 0.28 0 0.2253 1.43 13 0.99 6 0.0072 0.42 0 0.0010 0.01 2 3.2 0.29 0 0.1756 1.40 14 1.07 11 0.0072 0.32 0 0.0015 0.01 2 3.6 0.29 0 0.2668 2.20 15 1.09 8 0.0083 0.42 0 0.0004 0.00 2 2.8 0.29 0 0.1545 1.08 16 1.10 7 0.0083 0.42 0 0.0004 0.00 2 2.8 0.29 0 0.1514 1.00 17 1.20 6 0.0074 0.40 0 0.0000 0.00 4 3.2 0.29 0 0.1185 0.83 18 1.33 8 0.0076 0.37 0 0.0017 0.01 3 4.2 0.29 0 0.1761 1.50 19 1.49 7 0.0096 0.75 0 0.0002 0.00 3 3.1 0.29 0 0.1494 1.19 20 1.50 13 0.0086 0.36 0 0.0009 0.01 2 4.9 0.30 0 0.3561 3.86 Ave 0.96 6 0.0062 0.33 0 0.0008 0.01 2 3.3 0.29 0 0.2032 1.50 +/- 0.26 3 0.0017 0.12 0 0.0006 0.01 1 0.6 0.00 0 0.0563 0.66 Min 0.49 2 0.0031 0.17 0 0.0000 0.00 2 2.0 0.28 0 0.1185 0.83 Max 1.50 13 0.0096 0.75 0 0.0019 0.02 4 4.9 0.30 0 0.3561 3.86 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 98 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 43 - O LYS 39 added. Restraints for hydrogen bond H GLU 44 - O GLU 40 added. Restraints for hydrogen bond H ALA 46 - O LEU 42 added. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H SER 51 - O ASP 47 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H LEU 53 - O LEU 49 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H VAL 63 - O ASN 59 added. Restraints for hydrogen bond H ASP 64 - O SER 60 added. Restraints for hydrogen bond H THR 65 - O GLN 61 added. Restraints for hydrogen bond H GLY 66 - O LEU 62 added. Restraints for hydrogen bond H HIS 67 - O VAL 63 added. Restraints for hydrogen bond H TYR 72 - O GLN 68 added. Restraints for hydrogen bond H CYS 73 - O LEU 69 added. Restraints for hydrogen bond H SER 74 - O LEU 70 added. Restraints for hydrogen bond H GLY 75 - O ASP 71 added. Restraints for hydrogen bond H TYR 76 - O TYR 72 added. Restraints for hydrogen bond H VAL 77 - O CYS 73 added. Restraints for hydrogen bond H PHE 87 - O THR 83 added. Restraints for hydrogen bond H PHE 89 - O ASN 85 added. Restraints for hydrogen bond H ARG 90 - O LYS 86 added. Restraints for hydrogen bond H GLU 91 - O PHE 87 added. Restraints for hydrogen bond H VAL 93 - O PHE 89 added. Restraints for hydrogen bond H SER 94 - O ARG 90 added. Restraints for hydrogen bond H LEU 96 - O ALA 92 added. Restraints for hydrogen bond H GLU 97 - O VAL 93 added. Restraints for hydrogen bond H SER 99 - O LYS 95 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Restraints for hydrogen bond H GLU 102 - O LEU 98 added. Restraints for hydrogen bond H GLN 104 - O LEU 100 added. Restraints for hydrogen bond H ASN 121 - O PRO 117 added. Restraints for hydrogen bond H LEU 122 - O VAL 118 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Restraints for hydrogen bond H GLN 127 - O LEU 123 added. Restraints for hydrogen bond H GLU 128 - O SER 124 added. Restraints for hydrogen bond H ILE 129 - O CYS 125 added. Restraints for hydrogen bond H SER 130 - O VAL 126 added. Restraints for hydrogen bond H ASP 131 - O GLN 127 added. Restraints for hydrogen bond H VAL 132 - O GLU 128 added. 3 stereospecific assignments added. 7 stereospecific assignments added. 6 stereospecific assignments added. 8 stereospecific assignments added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4037 upper limits, 4037 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11202. Peak list "nnoeabs.peaks" read, 2363 peaks, 1850 assignments. Chemical shift list "noec_sw.prot" read, 1307 chemical shifts. Peak list "cnoeabs.peaks" read, 6029 peaks, 4247 assignments. Chemical shift list "d2oc_sw.prot" read, 1077 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 11740. Peak list "aliabs.peaks" read, 5603 peaks, 3533 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 GLY HA2 HA3 0.7628 20 -------------------- as input 19 LYS HB2 HB3 1.4526 20 ******************** swapped 26 LYS HB2 HB3 1.4471 20 -------------------- as input 27 GLN HB2 HB3 1.0427 20 ******************** swapped 27 GLN HG2 HG3 2.0033 20 ******************** swapped 32 ILE HG12 HG13 3.7527 20 -------------------- as input 36 LYS HB2 HB3 1.8460 20 ******************** swapped 36 LYS HG2 HG3 0.6341 20 -------------------- as input 36 LYS HD2 HD3 1.8594 20 -------------------- as input 37 ILE HG12 HG13 0.8286 20 -------------------- as input 38 SER HB2 HB3 0.3547 20 -------------------- as input 42 LEU HB2 HB3 1.7911 20 ******************** swapped 44 GLU HG2 HG3 0.3157 20 ******************** swapped 47 ASP HB2 HB3 0.8404 20 ******************** swapped 48 LEU HB2 HB3 0.4024 20 ******************** swapped 49 LEU HB2 HB3 0.5649 20 -------------------- as input 53 LEU QD1 QD2 20.5690 20 -------------------- as input 55 GLU HB2 HB3 1.3140 20 -------------------- as input 55 GLU HG2 HG3 0.5475 20 -------------------- as input 56 PRO HD2 HD3 2.5896 20 -------------------- as input 58 PRO HG2 HG3 0.7913 20 -------------------- as input 58 PRO HD2 HD3 3.6134 20 -------------------- as input 61 GLN HB2 HB3 0.4682 20 -------------------- as input 62 LEU HB2 HB3 0.9455 20 ******************** swapped 64 ASP HB2 HB3 1.6478 20 ******************** swapped 66 GLY HA2 HA3 2.8515 20 -------------------- as input 68 GLN HB2 HB3 1.1198 20 ******************** swapped 68 GLN HG2 HG3 0.6400 20 -------------------- as input 68 GLN HE21 HE22 0.4372 20 -------------------- as input 69 LEU HB2 HB3 5.5418 20 ******************** swapped 70 LEU HB2 HB3 4.9839 20 ******************** swapped 72 TYR HB2 HB3 0.5379 20 -------------------- as input 73 CYS HB2 HB3 0.9544 20 -------------------- as input 75 GLY HA2 HA3 0.2274 20 -------------------- as input 76 TYR HB2 HB3 0.9883 20 ******************** swapped 80 ILE HG12 HG13 0.2767 20 ******************** swapped 81 PRO HB2 HB3 0.9007 20 ******************** swapped 81 PRO HD2 HD3 0.2852 20 -------------------- as input 84 ARG HB2 HB3 1.7955 20 -------------------- as input 85 ASN HB2 HB3 2.9608 20 -------------------- as input 85 ASN HD21 HD22 0.5722 20 ******************** swapped 86 LYS HB2 HB3 1.7794 20 -------------------- as input 87 PHE HB2 HB3 7.6842 20 -------------------- as input 90 ARG HG2 HG3 0.8292 20 -------------------- as input 91 GLU HB2 HB3 1.6773 20 ******************** swapped 91 GLU HG2 HG3 0.6227 20 -------------------- as input 95 LYS HB2 HB3 1.5532 20 -------------------- as input 97 GLU HB2 HB3 3.0914 20 ******************** swapped 97 GLU HG2 HG3 1.0246 20 ******************** swapped 100 LEU HB2 HB3 6.1201 20 -------------------- as input 101 GLN HB2 HB3 0.5958 20 -------------------- as input 101 GLN HG2 HG3 3.4245 20 ******************** swapped 101 GLN HE21 HE22 1.5787 20 ******************** swapped 102 GLU HB2 HB3 0.7080 20 ******************** swapped 102 GLU HG2 HG3 0.6399 20 ******************** swapped 103 LEU HB2 HB3 4.6628 20 -------------------- as input 104 GLN HB2 HB3 6.2757 20 -------------------- as input 104 GLN HG2 HG3 1.6712 20 -------------------- as input 104 GLN HE21 HE22 0.5352 20 ******************** swapped 111 GLY HA2 HA3 1.5086 20 -------------------- as input 113 PRO HB2 HB3 0.3203 20 ******************** swapped 113 PRO HG2 HG3 1.5137 20 ******************** swapped 113 PRO HD2 HD3 0.9856 20 -------------------- as input 114 GLY HA2 HA3 0.9206 20 -------------------- as input 117 PRO HB2 HB3 1.9194 20 ******************** swapped 119 LEU HB2 HB3 4.0943 20 ******************** swapped 121 ASN HB2 HB3 3.6534 20 ******************** swapped 121 ASN HD21 HD22 2.6440 20 ******************** swapped 122 LEU HB2 HB3 2.1350 20 ******************** swapped 123 LEU HB2 HB3 1.0014 20 ******************** swapped 125 CYS HB2 HB3 8.3338 20 -------------------- as input 127 GLN HB2 HB3 2.4106 20 ******************** swapped 127 GLN HG2 HG3 0.5137 20 -------------------- as input 127 GLN HE21 HE22 0.3056 20 ******************** swapped 128 GLU HB2 HB3 3.6435 20 ******************** swapped 128 GLU HG2 HG3 1.6305 20 -------------------- as input 129 ILE HG12 HG13 0.8543 20 ******************** swapped 131 ASP HB2 HB3 1.8618 20 -------------------- as input 134 GLN HG2 HG3 5.2293 20 -------------------- as input 134 GLN HE21 HE22 2.3606 20 ******************** swapped 135 ARG HB2 HB3 0.2199 20 -------------------- as input 81 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1307 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1077 chemical shifts. Macro file "finalstereo.cya" written, 105 stereospecific assignments. Number of modified restraints: 4149 Distance restraint file "final.upl" written, 4065 upper limits, 4065 assignments. Distance bounds: All : 4149 100.0% Intraresidue, |i-j|=0 : 753 18.1% Sequential, |i-j|=1 : 1078 26.0% Short-range, |i-j|<=1 : 1831 44.1% Medium-range, 1<|i-j|<5: 1356 32.7% Long-range, |i-j|>=5 : 962 23.2% Limit -2.99 A : 171 4.1% Limit 3.00-3.99 A : 993 23.9% Limit 4.00-4.99 A : 1356 32.7% Limit 5.00-5.99 A : 995 24.0% Limit 6.00- A : 634 15.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 135 residues. Restraints for hydrogen bond H LEU 42 - O SER 38 added. Restraints for hydrogen bond H LEU 62 - O PRO 58 added. Restraints for hydrogen bond H CYS 125 - O ASN 121 added. Restraints for hydrogen bond H VAL 126 - O LEU 122 added. Angle restraint file "talos2.aco" read, 172 restraints for 172 angles. Restraints for hydrogen bond H ASP 47 - O LEU 43 added. Restraints for hydrogen bond H ALA 52 - O LEU 48 added. Restraints for hydrogen bond H GLN 101 - O GLU 97 added. Structure annealed in 20 s, f = 1.42736. Structure annealed in 20 s, f = 1.18993. Structure annealed in 20 s, f = 0.429444. Structure annealed in 20 s, f = 0.520667. Structure annealed in 19 s, f = 0.515919. Structure annealed in 20 s, f = 0.905114. Structure annealed in 20 s, f = 1.02086. Structure annealed in 20 s, f = 2.38953. Structure annealed in 20 s, f = 3.51241. Structure annealed in 20 s, f = 0.976871. Structure annealed in 20 s, f = 3.30154. Structure annealed in 20 s, f = 0.484294. Structure annealed in 19 s, f = 1.14150. Structure annealed in 21 s, f = 461.659. Structure annealed in 20 s, f = 0.589992. Structure annealed in 20 s, f = 2.36709. Structure annealed in 20 s, f = 0.586668. Structure annealed in 20 s, f = 0.589314. Structure annealed in 20 s, f = 0.951363. Structure annealed in 20 s, f = 0.723988. Structure annealed in 20 s, f = 0.709509. Structure annealed in 20 s, f = 1.16134. Structure annealed in 20 s, f = 0.837204. Structure annealed in 20 s, f = 2.20876. Structure annealed in 20 s, f = 0.426264. Structure annealed in 20 s, f = 1.23473. Structure annealed in 20 s, f = 0.620860. Structure annealed in 20 s, f = 0.759772. Structure annealed in 20 s, f = 0.621547. Structure annealed in 20 s, f = 144.644. Structure annealed in 20 s, f = 0.511862. Structure annealed in 20 s, f = 2.26505. Structure annealed in 20 s, f = 0.514055. Structure annealed in 19 s, f = 0.419731. Structure annealed in 20 s, f = 1.96788. Structure annealed in 20 s, f = 1.23776. Structure annealed in 20 s, f = 0.635471. Structure annealed in 20 s, f = 1.36402. Structure annealed in 20 s, f = 3.92152. Structure annealed in 20 s, f = 0.666929. Structure annealed in 20 s, f = 1.08320. Structure annealed in 20 s, f = 0.581008. Structure annealed in 20 s, f = 0.762900. Structure annealed in 20 s, f = 1.87361. Structure annealed in 19 s, f = 0.870281. Structure annealed in 20 s, f = 0.553663. Structure annealed in 20 s, f = 1.87119. Structure annealed in 19 s, f = 1.82004. Structure annealed in 19 s, f = 0.871127. Structure annealed in 20 s, f = 0.470250. Structure annealed in 20 s, f = 0.689039. Structure annealed in 20 s, f = 0.510081. Structure annealed in 20 s, f = 6.13649. Structure annealed in 19 s, f = 0.697920. Structure annealed in 20 s, f = 0.632663. Structure annealed in 19 s, f = 0.870152. Structure annealed in 20 s, f = 0.575849. Structure annealed in 20 s, f = 1.40318. Structure annealed in 20 s, f = 2.31109. Structure annealed in 20 s, f = 0.900265. Structure annealed in 20 s, f = 1.31730. Structure annealed in 19 s, f = 2.04052. Structure annealed in 20 s, f = 1.61841. Structure annealed in 19 s, f = 1.02369. Structure annealed in 19 s, f = 1.59697. Structure annealed in 20 s, f = 0.406333. Structure annealed in 20 s, f = 0.579748. Structure annealed in 20 s, f = 3.72955. Structure annealed in 19 s, f = 1.47865. 100 structures finished in 48 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.41 0 0.0014 0.07 0 0.0002 0.00 2 1.7 0.29 0 0.1105 0.69 2 0.42 0 0.0014 0.05 0 0.0003 0.00 2 1.8 0.29 0 0.1317 0.95 3 0.43 0 0.0015 0.07 0 0.0004 0.00 2 1.9 0.29 0 0.1211 0.90 4 0.43 0 0.0016 0.07 0 0.0002 0.00 2 1.8 0.29 0 0.1328 1.09 5 0.47 1 0.0020 0.11 0 0.0001 0.00 2 2.1 0.29 0 0.1449 1.15 6 0.47 1 0.0022 0.11 0 0.0003 0.00 2 2.1 0.29 0 0.1597 1.06 7 0.48 1 0.0023 0.15 0 0.0001 0.00 2 2.1 0.29 0 0.1200 0.74 8 0.48 1 0.0017 0.11 0 0.0002 0.00 2 2.2 0.29 0 0.1198 0.75 9 0.51 1 0.0024 0.14 0 0.0007 0.00 2 2.4 0.28 0 0.1500 1.20 10 0.51 3 0.0030 0.15 0 0.0004 0.00 2 2.2 0.29 0 0.1774 1.29 11 0.51 2 0.0026 0.13 0 0.0013 0.01 2 2.5 0.29 0 0.1472 1.06 12 0.52 2 0.0025 0.12 0 0.0006 0.00 2 2.5 0.30 0 0.1387 0.95 13 0.52 1 0.0026 0.11 0 0.0001 0.00 2 2.4 0.29 0 0.1611 1.07 14 0.55 0 0.0019 0.09 0 0.0003 0.00 2 2.4 0.29 0 0.1761 1.52 15 0.55 3 0.0030 0.11 0 0.0003 0.00 2 2.5 0.29 0 0.1390 1.11 16 0.55 2 0.0034 0.18 0 0.0002 0.00 2 2.2 0.30 0 0.1956 1.67 17 0.58 3 0.0030 0.12 0 0.0002 0.00 2 2.7 0.29 0 0.1358 0.84 18 0.58 3 0.0035 0.26 0 0.0001 0.00 2 2.4 0.29 0 0.1699 1.46 19 0.58 2 0.0031 0.12 0 0.0004 0.00 2 2.6 0.29 0 0.1549 1.29 20 0.58 3 0.0036 0.16 0 0.0003 0.00 2 2.5 0.29 0 0.1693 1.23 Ave 0.51 1 0.0024 0.12 0 0.0003 0.00 2 2.3 0.29 0 0.1478 1.10 +/- 5.53E-02 1 0.0007 0.04 0 0.0003 0.00 0 0.3 0.00 0 0.0221 0.26 Min 0.41 0 0.0014 0.05 0 0.0001 0.00 2 1.7 0.28 0 0.1105 0.69 Max 0.58 3 0.0036 0.26 0 0.0013 0.01 2 2.7 0.30 0 0.1956 1.67 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 108 13 0 0 2 110 11 0 0 3 103 18 0 0 4 105 16 0 0 5 105 16 0 0 6 109 12 0 0 7 107 14 0 0 8 100 21 0 0 9 106 15 0 0 10 107 14 0 0 11 102 19 0 0 12 108 13 0 0 13 105 16 0 0 14 105 16 0 0 15 106 15 0 0 16 105 16 0 0 17 105 16 0 0 18 109 12 0 0 19 104 16 0 1 (ALA 12) 20 105 16 0 0 all 87.4% 12.6% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 74 s Total computation time: 273 s *** ERROR: Illegal command "~".