___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. ======================= Check ======================== ------------------------------------------------------------ Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Residue missing shifts GLY 35 H QA SER 36 H HA QB ASP 37 H CYS 49 HG PHE 50 HZ CYS 69 HG LEU 84 QD2 GLY 335 H QA SER 336 H HA QB ASP 337 H CYS 349 HG PHE 350 HZ CYS 369 HG LEU 384 QD2 20 missing chemical shifts, completeness 98.0%. ------------------------------------------------------------ Peak list : n15no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. Atom Shift Dev Mean +/- Minimum Maximum HG3 ARG 44 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 44 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 48 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 73 -0.640 4.25 0.72 0.32 -1.03 1.31 HG3 ARG 344 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 344 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 348 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 373 -0.640 4.25 0.72 0.32 -1.03 1.31 8 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 822 0.002 0.003 0.029 0.011 0 0.030 2 1160 0.000 0.000 0.029 0.002 0 0.030 3 1160 0.000 0.000 0.234 0.027 0 0.300 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2612 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2612 0.000 0.002 0.030 0.009 0 0.030 2 3233 0.000 0.000 0.029 0.003 0 0.030 3 3233 0.000 0.001 0.297 0.038 0 0.300 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 152 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 152 0.003 0.004 0.029 0.012 0 0.030 2 228 0.000 0.000 0.000 0.000 0 0.030 3 228 0.000 0.000 0.000 0.000 0 0.300 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 41 0.001 -0.003 0.029 0.014 0 0.030 2 222 0.000 0.000 0.014 0.005 0 0.030 3 222 0.000 -0.006 0.111 0.024 0 0.300 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 38: 32.81 26.98 5.82 0.981 0.019 trans PRO 40: 32.29 27.95 4.34 1.000 0.000 trans PRO 58: 33.13 27.95 5.18 0.998 0.002 trans PRO 75: 32.40 27.63 4.76 0.999 0.001 trans PRO 97: 31.19 28.28 2.91 1.000 0.000 trans PRO 98: 32.61 28.20 4.41 1.000 0.000 trans PRO 109: 32.18 28.28 3.91 1.000 0.000 trans PRO 112: 32.80 28.60 4.20 1.000 0.000 trans PRO 126: 32.16 27.63 4.53 1.000 0.000 trans PRO 338: 32.81 26.98 5.82 0.981 0.019 trans PRO 340: 32.29 27.95 4.34 1.000 0.000 trans PRO 358: 33.13 27.95 5.18 0.998 0.002 trans PRO 375: 32.40 27.63 4.76 0.999 0.001 trans PRO 397: 31.19 28.28 2.91 1.000 0.000 trans PRO 398: 32.61 28.20 4.41 1.000 0.000 trans PRO 409: 32.18 28.28 3.91 1.000 0.000 trans PRO 412: 32.80 28.60 4.20 1.000 0.000 trans PRO 426: 32.16 27.63 4.53 1.000 0.000 trans =================== NOE assignment cycle 2 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2612 assignments. 3506 of 4799 peaks, 3506 of 4799 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 547 15.6% 3.00-3.99 A: 1386 39.5% 4.00-4.99 A: 1228 35.0% 5.00-5.99 A: 341 9.7% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 152 assignments. 281 of 5080 peaks, 281 of 5080 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 5.23E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 109 48.4% 4.00-4.99 A: 110 48.9% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 5305 of 5305 peaks, 5305 of 5305 assignments selected. 75 of 5305 peaks, 75 of 5305 assignments selected. Assignment of 5230 peaks deleted. 5230 of 5305 peaks, 5230 of 5305 assignments selected. Distance constraint file "cycle1.upl" read, 4908 upper limits, 4908 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4413 upper limits added, 35/36 at lower/upper bound, average 4.00 A. 848 duplicate distance constraints deleted. 1366 of 3565 distance constraints, 1785 of 4968 assignments selected. 1366 constraints: 2 unchanged, 1364 combined, 0 deleted. 3565 of 3565 distance constraints, 6749 of 6749 assignments selected. 820 distance constraints deleted. 5594 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5490 upper limits, 11188 assignments. Distance bounds: -2.99 A: 320 5.8% 3.00-3.99 A: 3352 61.1% 4.00-4.99 A: 1616 29.4% 5.00-5.99 A: 196 3.6% 6.00- A: 0 0.0% All: 5490 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle2.upl" read, 5490 upper limits, 11188 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 114 s, f = 244.539. Structure annealed in 112 s, f = 139.859. Structure annealed in 112 s, f = 253.638. Structure annealed in 110 s, f = 126.788. Structure annealed in 113 s, f = 232.475. Structure annealed in 110 s, f = 124.804. Structure annealed in 112 s, f = 198.497. Structure annealed in 112 s, f = 306.849. Structure annealed in 110 s, f = 122.051. Structure annealed in 106 s, f = 112.513. Structure annealed in 110 s, f = 121.722. Structure annealed in 108 s, f = 139.134. Structure annealed in 114 s, f = 130.137. Structure annealed in 115 s, f = 239.500. Structure annealed in 110 s, f = 131.670. Structure annealed in 110 s, f = 230.587. Structure annealed in 104 s, f = 138.379. Structure annealed in 108 s, f = 105.481. Structure annealed in 113 s, f = 125.106. Structure annealed in 108 s, f = 125.966. Structure annealed in 107 s, f = 117.786. Structure annealed in 107 s, f = 112.626. Structure annealed in 112 s, f = 118.021. Structure annealed in 109 s, f = 117.665. Structure annealed in 105 s, f = 269.122. Structure annealed in 113 s, f = 283.646. Structure annealed in 101 s, f = 125.323. Structure annealed in 108 s, f = 119.833. Structure annealed in 108 s, f = 124.170. Structure annealed in 109 s, f = 109.472. Structure annealed in 111 s, f = 281.384. Structure annealed in 114 s, f = 256.466. Structure annealed in 109 s, f = 125.853. Structure annealed in 109 s, f = 273.233. Structure annealed in 109 s, f = 251.913. Structure annealed in 109 s, f = 143.633. Structure annealed in 101 s, f = 132.501. Structure annealed in 104 s, f = 243.867. Structure annealed in 110 s, f = 260.500. Structure annealed in 109 s, f = 119.263. Structure annealed in 107 s, f = 126.476. Structure annealed in 109 s, f = 241.928. Structure annealed in 109 s, f = 272.005. Structure annealed in 112 s, f = 238.630. Structure annealed in 109 s, f = 250.221. Structure annealed in 108 s, f = 128.483. Structure annealed in 106 s, f = 125.142. Structure annealed in 112 s, f = 246.850. Structure annealed in 113 s, f = 241.557. Structure annealed in 108 s, f = 120.177. Structure annealed in 103 s, f = 138.542. Structure annealed in 106 s, f = 124.752. Structure annealed in 110 s, f = 240.257. Structure annealed in 110 s, f = 121.638. Structure annealed in 109 s, f = 122.435. Structure annealed in 111 s, f = 255.500. Structure annealed in 110 s, f = 125.273. Structure annealed in 110 s, f = 122.126. Structure annealed in 110 s, f = 246.989. Structure annealed in 111 s, f = 120.110. Structure annealed in 108 s, f = 124.203. Structure annealed in 111 s, f = 123.099. Structure annealed in 104 s, f = 109.573. Structure annealed in 113 s, f = 244.836. Structure annealed in 106 s, f = 144.978. Structure annealed in 108 s, f = 119.333. Structure annealed in 110 s, f = 115.258. Structure annealed in 108 s, f = 123.924. Structure annealed in 110 s, f = 262.679. Structure annealed in 107 s, f = 146.660. Structure annealed in 103 s, f = 122.050. Structure annealed in 107 s, f = 108.617. Structure annealed in 112 s, f = 127.359. Structure annealed in 110 s, f = 122.155. Structure annealed in 109 s, f = 115.152. Structure annealed in 108 s, f = 120.801. Structure annealed in 116 s, f = 126.231. Structure annealed in 111 s, f = 116.744. Structure annealed in 110 s, f = 117.332. Structure annealed in 108 s, f = 140.946. Structure annealed in 107 s, f = 125.368. Structure annealed in 110 s, f = 130.922. Structure annealed in 110 s, f = 128.259. Structure annealed in 103 s, f = 114.126. Structure annealed in 109 s, f = 113.546. Structure annealed in 110 s, f = 127.870. Structure annealed in 109 s, f = 124.846. Structure annealed in 108 s, f = 118.221. Structure annealed in 102 s, f = 120.569. Structure annealed in 111 s, f = 249.650. Structure annealed in 114 s, f = 257.344. Structure annealed in 109 s, f = 281.001. Structure annealed in 108 s, f = 129.756. Structure annealed in 113 s, f = 249.306. Structure annealed in 110 s, f = 114.850. Structure annealed in 111 s, f = 119.898. Structure annealed in 111 s, f = 261.484. Structure annealed in 108 s, f = 128.166. Structure annealed in 106 s, f = 264.253. Structure annealed in 107 s, f = 139.560. 100 structures finished in 2758 s (27 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 105.48 6 0.0538 1.12 54 63.5 0.40 32 3.5995 21.53 2 108.62 7 0.0545 1.07 58 63.9 0.44 30 3.5635 21.03 3 109.47 9 0.0552 1.13 55 63.8 0.39 32 3.3181 19.67 4 109.57 7 0.0559 1.25 45 58.4 0.41 23 3.1748 19.50 5 112.51 8 0.0555 1.09 58 64.8 0.43 29 3.3925 18.80 6 112.63 9 0.0555 1.08 50 63.8 0.45 27 3.4789 20.91 7 113.55 10 0.0568 1.34 47 58.1 0.43 22 3.2515 20.80 8 114.13 5 0.0557 1.07 54 67.4 0.37 33 3.6126 19.77 9 114.85 10 0.0564 1.16 55 64.4 0.47 31 3.6312 20.63 10 115.15 10 0.0573 1.25 43 64.2 0.42 37 3.5941 21.00 11 115.26 8 0.0560 1.16 65 67.9 0.44 28 3.3880 19.95 12 116.74 12 0.0574 1.11 64 65.7 0.37 16 2.9617 18.34 13 117.33 10 0.0576 1.16 50 65.0 0.39 20 2.9141 18.44 14 117.67 6 0.0568 1.22 54 69.8 0.39 33 3.6483 20.20 15 117.79 9 0.0577 1.23 61 67.3 0.38 32 3.5775 21.42 16 118.02 9 0.0567 1.06 68 71.1 0.49 30 3.4796 18.85 17 118.22 8 0.0564 1.07 57 67.8 0.61 33 3.6982 21.73 18 119.26 12 0.0572 1.09 68 68.9 0.45 29 3.4329 20.03 19 119.33 13 0.0572 1.47 60 68.2 0.45 34 3.6158 16.37 20 119.83 10 0.0576 1.07 58 68.0 0.47 26 3.5921 20.23 Ave 114.77 9 0.0564 1.16 56 65.6 0.43 29 3.4462 19.96 +/- 3.93 2 0.0011 0.10 7 3.3 0.05 5 0.2176 1.28 Min 105.48 5 0.0538 1.06 43 58.1 0.37 16 2.9141 16.37 Max 119.83 13 0.0577 1.47 68 71.1 0.61 37 3.6982 21.73 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: 2865 s =================== NOE assignment cycle 3 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2612 assignments. 3506 of 4799 peaks, 3506 of 4799 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 547 15.6% 3.00-3.99 A: 1386 39.5% 4.00-4.99 A: 1228 35.0% 5.00-5.99 A: 341 9.7% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 152 assignments. 281 of 5080 peaks, 281 of 5080 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 5.23E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 109 48.4% 4.00-4.99 A: 110 48.9% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 5305 of 5305 peaks, 5305 of 5305 assignments selected. 75 of 5305 peaks, 75 of 5305 assignments selected. Assignment of 5230 peaks deleted. 5230 of 5305 peaks, 5230 of 5305 assignments selected. Distance constraint file "cycle2.upl" read, 5490 upper limits, 11188 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4361 upper limits added, 35/34 at lower/upper bound, average 4.00 A. 990 duplicate distance constraints deleted. 774 distance constraints deleted. 3318 symmetric dimer distance constraints added. 132 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5062 upper limits, 6504 assignments. Distance bounds: -2.99 A: 250 4.9% 3.00-3.99 A: 2074 41.0% 4.00-4.99 A: 2192 43.3% 5.00-5.99 A: 538 10.6% 6.00- A: 0 0.0% All: 5062 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle3.upl" read, 5062 upper limits, 6504 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 95 s, f = 266.040. Structure annealed in 96 s, f = 240.318. Structure annealed in 94 s, f = 234.301. Structure annealed in 94 s, f = 263.157. Structure annealed in 94 s, f = 238.183. Structure annealed in 94 s, f = 250.012. Structure annealed in 94 s, f = 225.827. Structure annealed in 93 s, f = 304.918. Structure annealed in 96 s, f = 262.828. Structure annealed in 92 s, f = 217.904. Structure annealed in 96 s, f = 269.011. Structure annealed in 93 s, f = 243.290. Structure annealed in 96 s, f = 268.551. Structure annealed in 96 s, f = 258.482. Structure annealed in 92 s, f = 249.573. Structure annealed in 93 s, f = 264.629. Structure annealed in 96 s, f = 260.270. Structure annealed in 95 s, f = 274.025. Structure annealed in 95 s, f = 278.943. Structure annealed in 95 s, f = 275.032. Structure annealed in 92 s, f = 259.042. Structure annealed in 94 s, f = 227.959. Structure annealed in 94 s, f = 279.510. Structure annealed in 93 s, f = 251.610. Structure annealed in 94 s, f = 258.384. Structure annealed in 94 s, f = 244.282. Structure annealed in 94 s, f = 252.270. Structure annealed in 96 s, f = 261.589. Structure annealed in 92 s, f = 252.576. Structure annealed in 96 s, f = 253.728. Structure annealed in 92 s, f = 252.193. Structure annealed in 94 s, f = 256.706. Structure annealed in 95 s, f = 259.201. Structure annealed in 96 s, f = 268.768. Structure annealed in 95 s, f = 250.047. Structure annealed in 93 s, f = 246.215. Structure annealed in 94 s, f = 231.046. Structure annealed in 95 s, f = 276.515. Structure annealed in 94 s, f = 244.643. Structure annealed in 92 s, f = 254.524. Structure annealed in 95 s, f = 294.156. Structure annealed in 94 s, f = 263.448. Structure annealed in 95 s, f = 229.507. Structure annealed in 94 s, f = 249.901. Structure annealed in 93 s, f = 352.938. Structure annealed in 95 s, f = 274.921. Structure annealed in 94 s, f = 256.806. Structure annealed in 92 s, f = 288.527. Structure annealed in 94 s, f = 256.920. Structure annealed in 93 s, f = 248.716. Structure annealed in 95 s, f = 263.409. Structure annealed in 96 s, f = 271.441. Structure annealed in 96 s, f = 260.338. Structure annealed in 95 s, f = 272.017. Structure annealed in 93 s, f = 260.964. Structure annealed in 93 s, f = 237.950. Structure annealed in 96 s, f = 255.635. Structure annealed in 95 s, f = 268.185. Structure annealed in 93 s, f = 234.313. Structure annealed in 93 s, f = 263.327. Structure annealed in 94 s, f = 278.950. Structure annealed in 97 s, f = 275.582. Structure annealed in 92 s, f = 246.554. Structure annealed in 94 s, f = 263.628. Structure annealed in 94 s, f = 250.357. Structure annealed in 94 s, f = 254.487. Structure annealed in 94 s, f = 256.168. Structure annealed in 96 s, f = 280.757. Structure annealed in 97 s, f = 250.649. Structure annealed in 92 s, f = 280.136. Structure annealed in 91 s, f = 252.833. Structure annealed in 94 s, f = 252.692. Structure annealed in 97 s, f = 284.355. Structure annealed in 95 s, f = 252.245. Structure annealed in 93 s, f = 260.832. Structure annealed in 95 s, f = 244.728. Structure annealed in 94 s, f = 262.467. Structure annealed in 97 s, f = 269.815. Structure annealed in 93 s, f = 260.969. Structure annealed in 92 s, f = 262.087. Structure annealed in 94 s, f = 276.731. Structure annealed in 95 s, f = 237.446. Structure annealed in 94 s, f = 239.911. Structure annealed in 98 s, f = 286.968. Structure annealed in 96 s, f = 269.379. Structure annealed in 94 s, f = 298.368. Structure annealed in 93 s, f = 223.414. Structure annealed in 94 s, f = 259.480. Structure annealed in 96 s, f = 254.068. Structure annealed in 96 s, f = 265.740. Structure annealed in 95 s, f = 263.050. Structure annealed in 94 s, f = 278.602. Structure annealed in 92 s, f = 250.681. Structure annealed in 94 s, f = 254.883. Structure annealed in 93 s, f = 254.871. Structure annealed in 93 s, f = 255.625. Structure annealed in 96 s, f = 267.414. Structure annealed in 98 s, f = 284.150. Structure annealed in 95 s, f = 260.622. Structure annealed in 93 s, f = 239.892. 100 structures finished in 2374 s (23 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 217.90 136 0.1067 1.66 123 101.7 0.47 48 3.8527 20.08 2 223.41 155 0.1078 1.55 134 102.8 0.54 47 3.9129 19.40 3 225.83 142 0.1076 2.59 136 107.1 0.54 56 4.3527 19.64 4 227.96 144 0.1081 1.71 153 109.6 0.55 45 4.1175 19.47 5 229.51 156 0.1096 1.63 128 105.0 0.48 46 4.2503 20.12 6 231.05 166 0.1081 1.47 148 113.4 0.56 45 4.1596 18.61 7 234.30 145 0.1096 2.44 145 108.8 0.56 43 4.2320 20.03 8 234.31 154 0.1105 1.60 143 108.0 0.57 46 4.0284 19.35 9 237.45 160 0.1106 1.54 149 111.7 0.48 47 4.1091 20.64 10 237.95 159 0.1118 2.44 139 107.0 0.47 46 4.4025 24.35 11 238.18 155 0.1115 1.59 132 107.8 0.47 45 4.1719 20.54 12 239.89 142 0.1122 1.90 140 106.6 0.46 47 3.8471 19.33 13 239.91 156 0.1120 1.83 141 108.3 0.51 45 4.1917 20.96 14 240.32 153 0.1103 1.68 168 120.4 0.51 43 4.0684 20.84 15 243.29 162 0.1114 1.95 151 109.7 0.56 48 4.2764 24.04 16 244.28 158 0.1122 2.50 153 110.1 0.57 42 4.1231 19.09 17 244.64 162 0.1128 1.76 147 111.7 0.55 46 4.2883 20.75 18 244.73 155 0.1120 1.73 155 111.0 0.52 51 4.4115 20.66 19 246.22 166 0.1127 1.61 137 114.2 0.53 51 4.2926 20.01 20 246.55 177 0.1145 1.76 129 111.5 0.43 45 4.3513 20.93 Ave 236.38 155 0.1106 1.85 143 109.3 0.52 47 4.1720 20.44 +/- 7.97 9 0.0020 0.34 11 4.0 0.04 3 0.1643 1.41 Min 217.90 136 0.1067 1.47 123 101.7 0.43 42 3.8471 18.61 Max 246.55 177 0.1145 2.59 168 120.4 0.57 56 4.4115 24.35 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: 2487 s =================== NOE assignment cycle 4 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2612 assignments. 3506 of 4799 peaks, 3506 of 4799 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 547 15.6% 3.00-3.99 A: 1386 39.5% 4.00-4.99 A: 1228 35.0% 5.00-5.99 A: 341 9.7% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 152 assignments. 281 of 5080 peaks, 281 of 5080 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 5.23E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 109 48.4% 4.00-4.99 A: 110 48.9% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 5305 of 5305 peaks, 5305 of 5305 assignments selected. 75 of 5305 peaks, 75 of 5305 assignments selected. Assignment of 5230 peaks deleted. 5230 of 5305 peaks, 5230 of 5305 assignments selected. Distance constraint file "cycle3.upl" read, 5062 upper limits, 6504 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4374 upper limits added, 33/129 at lower/upper bound, average 4.09 A. 1071 duplicate distance constraints deleted. 750 distance constraints deleted. 3193 symmetric dimer distance constraints added. 136 distance constraints deleted. Distance constraint file "cycle4.upl" written, 4970 upper limits, 6250 assignments. Distance bounds: -2.99 A: 226 4.5% 3.00-3.99 A: 1694 34.1% 4.00-4.99 A: 2112 42.5% 5.00-5.99 A: 930 18.7% 6.00- A: 0 0.0% All: 4970 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle4.upl" read, 4970 upper limits, 6250 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 76 s, f = 48.9504. Structure annealed in 75 s, f = 55.8198. Structure annealed in 78 s, f = 50.0709. Structure annealed in 78 s, f = 78.8745. Structure annealed in 81 s, f = 55.7042. Structure annealed in 85 s, f = 85.1297. Structure annealed in 84 s, f = 51.4206. Structure annealed in 83 s, f = 52.3007. Structure annealed in 84 s, f = 57.5297. Structure annealed in 83 s, f = 49.2666. Structure annealed in 78 s, f = 56.4976. Structure annealed in 79 s, f = 66.6132. Structure annealed in 78 s, f = 52.9960. Structure annealed in 84 s, f = 52.2955. Structure annealed in 83 s, f = 61.7090. Structure annealed in 78 s, f = 175.211. Structure annealed in 79 s, f = 59.3278. Structure annealed in 79 s, f = 47.1335. Structure annealed in 77 s, f = 45.5209. Structure annealed in 80 s, f = 52.2637. Structure annealed in 82 s, f = 48.7248. Structure annealed in 84 s, f = 44.4994. Structure annealed in 78 s, f = 43.3080. Structure annealed in 83 s, f = 41.8480. Structure annealed in 76 s, f = 64.3189. Structure annealed in 76 s, f = 50.9352. Structure annealed in 79 s, f = 53.8729. Structure annealed in 83 s, f = 62.0882. Structure annealed in 83 s, f = 55.8037. Structure annealed in 78 s, f = 51.4614. Structure annealed in 82 s, f = 53.9044. Structure annealed in 75 s, f = 48.9122. Structure annealed in 79 s, f = 48.3703. Structure annealed in 83 s, f = 52.9340. Structure annealed in 83 s, f = 50.8190. Structure annealed in 83 s, f = 63.1127. Structure annealed in 83 s, f = 41.9339. Structure annealed in 82 s, f = 49.1969. Structure annealed in 80 s, f = 50.2648. Structure annealed in 79 s, f = 58.1111. Structure annealed in 81 s, f = 58.9441. Structure annealed in 85 s, f = 69.9755. Structure annealed in 85 s, f = 71.4169. Structure annealed in 86 s, f = 73.5187. Structure annealed in 83 s, f = 56.2871. Structure annealed in 78 s, f = 57.8177. Structure annealed in 77 s, f = 165.949. Structure annealed in 77 s, f = 71.8975. Structure annealed in 84 s, f = 46.8847. Structure annealed in 80 s, f = 62.0348. Structure annealed in 83 s, f = 984.494. Structure annealed in 85 s, f = 46.4751. Structure annealed in 83 s, f = 61.9112. Structure annealed in 79 s, f = 75.6580. Structure annealed in 82 s, f = 55.3306. Structure annealed in 77 s, f = 51.6402. Structure annealed in 84 s, f = 69.8440. Structure annealed in 82 s, f = 71.5429. Structure annealed in 83 s, f = 61.2425. Structure annealed in 78 s, f = 50.4702. Structure annealed in 78 s, f = 64.9963. Structure annealed in 77 s, f = 45.9279. Structure annealed in 82 s, f = 54.0177. Structure annealed in 79 s, f = 55.8662. Structure annealed in 86 s, f = 58.6196. Structure annealed in 86 s, f = 61.4509. Structure annealed in 79 s, f = 50.0903. Structure annealed in 78 s, f = 55.9645. Structure annealed in 78 s, f = 57.3316. Structure annealed in 81 s, f = 60.4123. Structure annealed in 77 s, f = 49.2714. Structure annealed in 84 s, f = 52.5685. Structure annealed in 80 s, f = 62.0218. Structure annealed in 79 s, f = 54.0444. Structure annealed in 84 s, f = 46.9628. Structure annealed in 86 s, f = 57.6610. Structure annealed in 85 s, f = 55.8703. Structure annealed in 80 s, f = 55.2429. Structure annealed in 84 s, f = 43.8743. Structure annealed in 84 s, f = 47.9790. Structure annealed in 78 s, f = 53.8474. Structure annealed in 77 s, f = 67.4751. Structure annealed in 83 s, f = 53.1122. Structure annealed in 79 s, f = 50.9395. Structure annealed in 80 s, f = 77.3573. Structure annealed in 84 s, f = 79.1949. Structure annealed in 83 s, f = 54.9589. Structure annealed in 79 s, f = 48.1255. Structure annealed in 84 s, f = 65.0576. Structure annealed in 85 s, f = 67.3349. Structure annealed in 80 s, f = 58.2503. Structure annealed in 79 s, f = 58.7570. Structure annealed in 78 s, f = 51.0161. Structure annealed in 78 s, f = 57.9350. Structure annealed in 76 s, f = 59.8262. Structure annealed in 82 s, f = 50.1561. Structure annealed in 85 s, f = 38.0908. Structure annealed in 85 s, f = 60.5842. Structure annealed in 78 s, f = 60.0161. Structure annealed in 84 s, f = 64.6101. 100 structures finished in 2888 s (28 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 38.09 41 0.0388 1.46 29 43.4 0.45 17 2.9522 22.41 2 41.85 49 0.0389 1.37 37 45.5 0.47 17 2.9551 20.70 3 41.93 53 0.0401 1.13 40 47.1 0.33 24 3.0120 20.94 4 43.31 50 0.0410 1.63 35 44.5 0.41 19 3.0228 21.08 5 43.87 56 0.0414 1.50 36 47.9 0.41 23 2.9941 21.15 6 44.50 46 0.0403 1.74 37 47.2 0.49 28 3.2332 20.72 7 45.52 49 0.0414 1.12 39 46.3 0.43 20 3.1758 21.38 8 45.93 50 0.0411 1.72 32 46.9 0.70 19 3.3630 20.57 9 46.48 58 0.0416 1.37 39 49.7 0.44 21 2.9235 21.03 10 46.88 57 0.0411 1.04 46 55.0 0.45 23 3.1216 21.02 11 46.96 46 0.0410 1.48 42 46.1 0.44 20 3.1164 21.02 12 47.13 59 0.0416 1.18 47 52.9 0.43 22 3.1941 20.93 13 47.98 49 0.0424 1.74 38 46.5 0.40 23 3.1381 20.92 14 48.13 45 0.0429 1.46 37 50.2 0.43 19 3.2030 22.00 15 48.37 72 0.0433 1.12 55 52.5 0.45 26 3.1298 20.98 16 48.73 43 0.0444 1.59 37 49.4 0.35 20 3.1322 21.82 17 48.91 48 0.0422 1.46 40 50.2 0.46 26 3.4994 22.39 18 48.95 56 0.0448 1.73 35 47.0 0.43 19 2.8432 20.70 19 49.20 50 0.0404 1.43 43 55.3 0.69 28 3.5333 20.77 20 49.27 56 0.0438 1.48 46 49.2 0.44 20 3.0790 20.90 Ave 46.10 52 0.0416 1.44 40 48.6 0.45 22 3.1311 21.17 +/- 2.94 7 0.0016 0.22 6 3.2 0.09 3 0.1746 0.53 Min 38.09 41 0.0388 1.04 29 43.4 0.33 17 2.8432 20.57 Max 49.27 72 0.0448 1.74 55 55.3 0.70 28 3.5333 22.41 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: 3039 s =================== NOE assignment cycle 5 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2612 assignments. 3506 of 4799 peaks, 3506 of 4799 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 547 15.6% 3.00-3.99 A: 1386 39.5% 4.00-4.99 A: 1228 35.0% 5.00-5.99 A: 341 9.7% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 152 assignments. 281 of 5080 peaks, 281 of 5080 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 5.23E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 109 48.4% 4.00-4.99 A: 110 48.9% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 5305 of 5305 peaks, 5305 of 5305 assignments selected. 75 of 5305 peaks, 75 of 5305 assignments selected. Assignment of 5230 peaks deleted. 5230 of 5305 peaks, 5230 of 5305 assignments selected. Distance constraint file "cycle4.upl" read, 4970 upper limits, 6250 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4346 upper limits added, 33/162 at lower/upper bound, average 4.10 A. 1134 duplicate distance constraints deleted. 719 distance constraints deleted. 2942 symmetric dimer distance constraints added. 150 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4836 upper limits, 5734 assignments. Distance bounds: -2.99 A: 222 4.6% 3.00-3.99 A: 1662 34.4% 4.00-4.99 A: 1984 41.0% 5.00-5.99 A: 960 19.9% 6.00- A: 0 0.0% All: 4836 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle5.upl" read, 4836 upper limits, 5734 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 74 s, f = 50.2446. Structure annealed in 79 s, f = 37.2577. Structure annealed in 82 s, f = 34.9082. Structure annealed in 82 s, f = 38.0395. Structure annealed in 80 s, f = 56.9281. Structure annealed in 79 s, f = 47.4967. Structure annealed in 82 s, f = 45.9346. Structure annealed in 76 s, f = 44.0781. Structure annealed in 82 s, f = 36.2120. Structure annealed in 82 s, f = 48.8530. Structure annealed in 80 s, f = 41.5997. Structure annealed in 74 s, f = 30.3581. Structure annealed in 81 s, f = 52.2015. Structure annealed in 83 s, f = 36.7389. Structure annealed in 82 s, f = 40.0697. Structure annealed in 81 s, f = 42.3634. Structure annealed in 76 s, f = 39.4399. Structure annealed in 82 s, f = 32.4802. Structure annealed in 81 s, f = 29.5090. Structure annealed in 82 s, f = 40.6880. Structure annealed in 83 s, f = 42.5133. Structure annealed in 80 s, f = 27.9849. Structure annealed in 75 s, f = 44.1758. Structure annealed in 82 s, f = 48.9799. Structure annealed in 81 s, f = 41.1364. Structure annealed in 80 s, f = 44.9471. Structure annealed in 76 s, f = 37.9316. Structure annealed in 82 s, f = 35.7974. Structure annealed in 80 s, f = 55.8600. Structure annealed in 75 s, f = 40.8507. Structure annealed in 81 s, f = 44.0798. Structure annealed in 82 s, f = 166.514. Structure annealed in 81 s, f = 62.6685. Structure annealed in 75 s, f = 39.7051. Structure annealed in 81 s, f = 30.4128. Structure annealed in 80 s, f = 28.5625. Structure annealed in 82 s, f = 36.8433. Structure annealed in 76 s, f = 43.2014. Structure annealed in 75 s, f = 48.9580. Structure annealed in 82 s, f = 37.1377. Structure annealed in 82 s, f = 31.6400. Structure annealed in 77 s, f = 50.3117. Structure annealed in 82 s, f = 38.8865. Structure annealed in 82 s, f = 50.5073. Structure annealed in 81 s, f = 46.5494. Structure annealed in 82 s, f = 45.1067. Structure annealed in 77 s, f = 42.5382. Structure annealed in 76 s, f = 45.1177. Structure annealed in 73 s, f = 37.2504. Structure annealed in 79 s, f = 40.9144. Structure annealed in 74 s, f = 51.5453. Structure annealed in 79 s, f = 33.2947. Structure annealed in 82 s, f = 56.6468. Structure annealed in 83 s, f = 47.0468. Structure annealed in 76 s, f = 41.9719. Structure annealed in 80 s, f = 27.5489. Structure annealed in 81 s, f = 43.9204. Structure annealed in 81 s, f = 39.3701. Structure annealed in 80 s, f = 27.6932. Structure annealed in 81 s, f = 38.2984. Structure annealed in 81 s, f = 36.5615. Structure annealed in 75 s, f = 36.7090. Structure annealed in 81 s, f = 41.9810. Structure annealed in 81 s, f = 35.9705. Structure annealed in 74 s, f = 32.2450. Structure annealed in 76 s, f = 42.7179. Structure annealed in 80 s, f = 55.2710. Structure annealed in 79 s, f = 38.1600. Structure annealed in 80 s, f = 36.1078. Structure annealed in 75 s, f = 43.1145. Structure annealed in 75 s, f = 41.4789. Structure annealed in 78 s, f = 28.0318. Structure annealed in 76 s, f = 55.7707. Structure annealed in 75 s, f = 22.5646. Structure annealed in 79 s, f = 38.2913. Structure annealed in 79 s, f = 29.9558. Structure annealed in 81 s, f = 33.3408. Structure annealed in 81 s, f = 32.0077. Structure annealed in 82 s, f = 120.691. Structure annealed in 81 s, f = 51.9269. Structure annealed in 75 s, f = 44.8687. Structure annealed in 80 s, f = 40.0482. Structure annealed in 80 s, f = 39.4036. Structure annealed in 80 s, f = 52.1839. Structure annealed in 82 s, f = 40.1137. Structure annealed in 75 s, f = 35.7333. Structure annealed in 80 s, f = 34.8450. Structure annealed in 81 s, f = 38.9857. Structure annealed in 80 s, f = 45.3384. Structure annealed in 82 s, f = 42.8373. Structure annealed in 82 s, f = 35.5719. Structure annealed in 75 s, f = 31.0934. Structure annealed in 79 s, f = 56.3980. Structure annealed in 74 s, f = 40.6413. Structure annealed in 79 s, f = 46.7607. Structure annealed in 79 s, f = 27.2521. Structure annealed in 80 s, f = 25.5073. Structure annealed in 81 s, f = 36.5400. Structure annealed in 81 s, f = 52.2795. Structure annealed in 75 s, f = 45.3539. 100 structures finished in 3590 s (35 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.56 110 0.0277 0.98 24 31.8 0.35 14 2.5480 19.86 2 25.51 117 0.0312 1.33 18 32.1 0.43 12 2.4895 19.86 3 27.25 127 0.0330 1.29 16 30.7 0.38 12 2.5132 19.79 4 27.55 128 0.0332 1.32 17 32.8 0.43 13 2.4832 19.58 5 27.69 121 0.0318 0.96 31 37.5 0.39 19 2.6253 19.23 6 27.99 132 0.0329 1.32 18 33.1 0.45 11 2.3867 19.22 7 28.03 139 0.0323 1.03 23 34.3 0.40 19 2.6892 19.67 8 28.56 136 0.0324 0.85 27 37.2 0.35 17 2.5335 19.53 9 29.51 118 0.0334 1.26 22 35.0 0.42 15 2.5976 19.46 10 29.96 133 0.0339 0.96 28 38.2 0.58 23 2.7353 20.13 11 30.36 144 0.0361 1.41 28 35.7 0.37 21 2.6047 19.56 12 30.41 151 0.0345 0.93 27 37.7 0.29 15 2.5126 19.14 13 31.09 130 0.0337 0.98 27 38.8 0.42 18 2.7578 19.87 14 31.64 143 0.0350 0.96 33 39.6 0.34 19 2.6883 19.77 15 32.01 140 0.0352 0.97 33 39.7 0.34 21 2.9887 19.19 16 32.25 136 0.0349 1.23 29 40.8 0.40 17 2.6742 19.64 17 32.48 158 0.0373 1.33 20 37.1 0.34 11 2.5512 19.36 18 33.30 135 0.0367 1.39 24 36.1 0.41 19 2.7141 19.57 19 33.34 149 0.0376 1.19 27 40.3 0.42 13 2.5954 19.28 20 34.85 146 0.0371 1.35 23 39.3 0.41 17 2.7311 20.16 Ave 29.82 135 0.0340 1.15 25 36.4 0.40 16 2.6210 19.59 +/- 2.91 12 0.0023 0.18 5 3.0 0.06 4 0.1292 0.29 Min 22.56 110 0.0277 0.85 16 30.7 0.29 11 2.3867 19.14 Max 34.85 158 0.0376 1.41 33 40.8 0.58 23 2.9887 20.16 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: 3751 s =================== NOE assignment cycle 6 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2612 assignments. 3506 of 4799 peaks, 3506 of 4799 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 547 15.6% 3.00-3.99 A: 1386 39.5% 4.00-4.99 A: 1228 35.0% 5.00-5.99 A: 341 9.7% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 152 assignments. 281 of 5080 peaks, 281 of 5080 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 5.23E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 109 48.4% 4.00-4.99 A: 110 48.9% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 5305 of 5305 peaks, 5305 of 5305 assignments selected. 75 of 5305 peaks, 75 of 5305 assignments selected. Assignment of 5230 peaks deleted. 5230 of 5305 peaks, 5230 of 5305 assignments selected. Distance constraint file "cycle5.upl" read, 4836 upper limits, 5734 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4312 upper limits added, 33/173 at lower/upper bound, average 4.10 A. 1176 duplicate distance constraints deleted. 698 distance constraints deleted. 2769 symmetric dimer distance constraints added. 170 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4706 upper limits, 5368 assignments. Distance bounds: -2.99 A: 220 4.7% 3.00-3.99 A: 1628 34.6% 4.00-4.99 A: 1902 40.4% 5.00-5.99 A: 948 20.1% 6.00- A: 0 0.0% All: 4706 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle6.upl" read, 4706 upper limits, 5368 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 73 s, f = 41.9845. Structure annealed in 72 s, f = 34.5166. Structure annealed in 71 s, f = 31.9295. Structure annealed in 70 s, f = 35.5484. Structure annealed in 71 s, f = 42.4775. Structure annealed in 70 s, f = 23.0895. Structure annealed in 71 s, f = 36.3240. Structure annealed in 71 s, f = 24.4657. Structure annealed in 72 s, f = 42.5792. Structure annealed in 70 s, f = 32.9581. Structure annealed in 71 s, f = 42.2408. Structure annealed in 73 s, f = 28.0207. Structure annealed in 70 s, f = 37.3513. Structure annealed in 71 s, f = 39.2114. Structure annealed in 69 s, f = 31.0700. Structure annealed in 69 s, f = 33.3641. Structure annealed in 71 s, f = 30.8186. Structure annealed in 72 s, f = 42.4085. Structure annealed in 72 s, f = 22.8557. Structure annealed in 70 s, f = 23.0642. Structure annealed in 69 s, f = 39.6492. Structure annealed in 71 s, f = 241.105. Structure annealed in 72 s, f = 143.971. Structure annealed in 73 s, f = 31.5684. Structure annealed in 72 s, f = 25.2725. Structure annealed in 73 s, f = 30.2398. Structure annealed in 72 s, f = 22.1806. Structure annealed in 69 s, f = 28.6648. Structure annealed in 71 s, f = 28.5934. Structure annealed in 71 s, f = 29.1394. Structure annealed in 73 s, f = 34.5292. Structure annealed in 70 s, f = 31.5863. Structure annealed in 68 s, f = 40.9805. Structure annealed in 72 s, f = 29.3471. Structure annealed in 72 s, f = 219.339. Structure annealed in 71 s, f = 32.8810. Structure annealed in 71 s, f = 30.7944. Structure annealed in 72 s, f = 159.608. Structure annealed in 74 s, f = 31.5119. Structure annealed in 70 s, f = 27.1664. Structure annealed in 71 s, f = 27.8888. Structure annealed in 70 s, f = 31.7721. Structure annealed in 71 s, f = 43.5070. Structure annealed in 73 s, f = 34.4151. Structure annealed in 77 s, f = 30.9511. Structure annealed in 70 s, f = 36.6087. Structure annealed in 70 s, f = 25.9847. Structure annealed in 71 s, f = 42.5438. Structure annealed in 71 s, f = 49.3712. Structure annealed in 70 s, f = 21.0674. Structure annealed in 74 s, f = 473.848. Structure annealed in 72 s, f = 36.4950. Structure annealed in 70 s, f = 33.8194. Structure annealed in 71 s, f = 38.7017. Structure annealed in 72 s, f = 28.8799. Structure annealed in 72 s, f = 41.6073. Structure annealed in 70 s, f = 28.9771. Structure annealed in 72 s, f = 217.118. Structure annealed in 71 s, f = 27.6562. Structure annealed in 72 s, f = 205.418. Structure annealed in 69 s, f = 29.0828. Structure annealed in 70 s, f = 26.3772. Structure annealed in 72 s, f = 31.5730. Structure annealed in 71 s, f = 211.403. Structure annealed in 72 s, f = 52.3643. Structure annealed in 73 s, f = 32.7612. Structure annealed in 71 s, f = 29.2037. Structure annealed in 72 s, f = 27.5144. Structure annealed in 72 s, f = 33.8792. Structure annealed in 70 s, f = 35.2390. Structure annealed in 73 s, f = 23.3130. Structure annealed in 71 s, f = 29.6789. Structure annealed in 74 s, f = 32.5700. Structure annealed in 72 s, f = 31.4868. Structure annealed in 72 s, f = 33.9047. Structure annealed in 71 s, f = 28.6360. Structure annealed in 72 s, f = 37.5245. Structure annealed in 70 s, f = 31.0462. Structure annealed in 71 s, f = 41.4755. Structure annealed in 70 s, f = 32.9387. Structure annealed in 74 s, f = 28.5103. Structure annealed in 73 s, f = 33.9576. Structure annealed in 78 s, f = 36.1211. Structure annealed in 72 s, f = 33.4028. Structure annealed in 72 s, f = 27.5931. Structure annealed in 71 s, f = 32.5355. Structure annealed in 70 s, f = 41.2753. Structure annealed in 73 s, f = 30.2224. Structure annealed in 72 s, f = 28.4305. Structure annealed in 70 s, f = 21.4499. Structure annealed in 71 s, f = 31.8167. Structure annealed in 72 s, f = 24.3064. Structure annealed in 70 s, f = 33.1019. Structure annealed in 69 s, f = 24.0019. Structure annealed in 71 s, f = 38.9393. Structure annealed in 72 s, f = 21.1834. Structure annealed in 72 s, f = 33.9518. Structure annealed in 71 s, f = 36.9885. Structure annealed in 72 s, f = 28.5524. Structure annealed in 71 s, f = 36.6370. 100 structures finished in 3293 s (32 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 21.07 74 0.0288 1.09 17 27.1 0.35 14 2.3542 18.12 2 21.18 67 0.0269 0.88 14 28.4 0.37 14 2.4555 18.08 3 21.45 96 0.0287 0.95 20 31.1 0.44 9 2.3606 18.02 4 22.18 115 0.0301 1.17 17 26.8 0.39 8 2.3058 17.99 5 22.86 85 0.0296 1.23 20 28.2 0.39 13 2.2739 17.99 6 23.06 95 0.0306 1.21 15 28.8 0.36 15 2.4758 18.01 7 23.09 87 0.0295 0.92 15 30.3 0.29 12 2.4564 18.14 8 23.31 101 0.0313 1.17 18 29.7 0.41 12 2.3021 18.06 9 24.00 98 0.0301 1.22 21 28.2 0.39 11 2.8151 25.87 10 24.31 114 0.0322 1.23 13 29.5 0.35 12 2.3233 17.88 11 24.47 97 0.0340 1.33 20 27.1 0.33 12 2.3161 18.07 12 25.27 95 0.0341 1.16 17 29.3 0.30 14 2.4975 17.99 13 25.98 107 0.0341 1.40 18 28.9 0.36 13 2.3221 18.07 14 26.38 99 0.0337 1.30 15 30.4 0.31 15 2.4235 18.03 15 27.17 103 0.0337 1.43 16 32.3 0.36 14 2.5624 18.14 16 27.51 110 0.0334 1.20 19 32.1 0.41 15 2.9604 25.73 17 27.59 137 0.0345 1.49 17 32.5 0.31 14 2.6181 18.38 18 27.66 129 0.0339 1.40 16 33.6 0.34 16 2.6001 18.52 19 27.89 105 0.0337 1.20 21 30.4 0.39 12 2.8314 25.67 20 28.02 123 0.0328 1.20 28 31.6 0.38 15 2.8741 25.68 Ave 24.72 102 0.0318 1.21 18 29.8 0.36 13 2.5064 19.62 +/- 2.35 17 0.0023 0.16 3 1.9 0.04 2 0.2078 3.06 Min 21.07 67 0.0269 0.88 13 26.8 0.29 8 2.2739 17.88 Max 28.02 137 0.0345 1.49 28 33.6 0.44 16 2.9604 25.87 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: 3539 s =================== NOE assignment cycle 7 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2612 assignments. 3506 of 4799 peaks, 3506 of 4799 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 547 15.6% 3.00-3.99 A: 1386 39.5% 4.00-4.99 A: 1228 35.0% 5.00-5.99 A: 341 9.7% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 152 assignments. 281 of 5080 peaks, 281 of 5080 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 5.23E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 109 48.4% 4.00-4.99 A: 110 48.9% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 5305 of 5305 peaks, 5305 of 5305 assignments selected. 75 of 5305 peaks, 75 of 5305 assignments selected. Assignment of 5230 peaks deleted. 5230 of 5305 peaks, 5230 of 5305 assignments selected. Distance constraint file "cycle6.upl" read, 4706 upper limits, 5368 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 1293 of 5305 peaks, 1382 of 5943 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1250 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 822 assignments. 3506 of 5305 peaks, 4020 of 5943 assignments selected. Peak list "c13no-cycle7.peaks" written, 3506 peaks, 3760 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3506 peaks, 2612 assignments. 281 of 5305 peaks, 297 of 5943 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 254 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 152 assignments. 225 of 5305 peaks, 244 of 5943 assignments selected. Peak list "fc12no-cycle7.peaks" written, 225 peaks, 174 assignments. Peak list "fc12no-cycle7-ref.peaks" written, 225 peaks, 41 assignments. 4300 upper limits added, 33/179 at lower/upper bound, average 4.11 A. 1177 duplicate distance constraints deleted. 396 ambiguous distance constraints replaced by 651 unambiguous ones. 941 distance constraints deleted. 2437 symmetric dimer distance constraints added. 214 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4660 upper limits, 4660 assignments. Distance bounds: -2.99 A: 202 4.3% 3.00-3.99 A: 1496 32.1% 4.00-4.99 A: 1798 38.6% 5.00-5.99 A: 1158 24.8% 6.00- A: 0 0.0% All: 4660 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle7.upl" read, 4660 upper limits, 4660 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 69 s, f = 32.0526. Structure annealed in 68 s, f = 34.2896. Structure annealed in 68 s, f = 30.9213. Structure annealed in 68 s, f = 26.5020. Structure annealed in 71 s, f = 27.1926. Structure annealed in 76 s, f = 32.1450. Structure annealed in 69 s, f = 25.8207. Structure annealed in 68 s, f = 30.1657. Structure annealed in 68 s, f = 31.6185. Structure annealed in 75 s, f = 173.846. Structure annealed in 69 s, f = 29.5667. Structure annealed in 70 s, f = 18.7808. Structure annealed in 69 s, f = 34.2332. Structure annealed in 69 s, f = 26.0073. Structure annealed in 68 s, f = 25.8920. Structure annealed in 69 s, f = 31.7817. Structure annealed in 69 s, f = 27.1236. Structure annealed in 69 s, f = 21.0397. Structure annealed in 69 s, f = 230.626. Structure annealed in 68 s, f = 26.0955. Structure annealed in 67 s, f = 30.0798. Structure annealed in 68 s, f = 26.7647. Structure annealed in 68 s, f = 20.7692. Structure annealed in 67 s, f = 31.2660. Structure annealed in 77 s, f = 34.0935. Structure annealed in 69 s, f = 35.6353. Structure annealed in 81 s, f = 714.941. Structure annealed in 69 s, f = 31.5593. Structure annealed in 70 s, f = 42.8622. Structure annealed in 68 s, f = 35.2624. Structure annealed in 71 s, f = 255.753. Structure annealed in 70 s, f = 35.0556. Structure annealed in 67 s, f = 24.9995. Structure annealed in 69 s, f = 30.4578. Structure annealed in 68 s, f = 39.3322. Structure annealed in 69 s, f = 236.064. Structure annealed in 69 s, f = 28.4750. Structure annealed in 69 s, f = 37.5039. Structure annealed in 68 s, f = 28.3630. Structure annealed in 69 s, f = 29.7701. Structure annealed in 70 s, f = 36.8426. Structure annealed in 69 s, f = 37.3809. Structure annealed in 68 s, f = 34.3591. Structure annealed in 69 s, f = 35.9940. Structure annealed in 68 s, f = 33.2075. Structure annealed in 70 s, f = 428.305. Structure annealed in 70 s, f = 45.7931. Structure annealed in 70 s, f = 34.9825. Structure annealed in 70 s, f = 27.4054. Structure annealed in 68 s, f = 24.5156. Structure annealed in 67 s, f = 35.3177. Structure annealed in 69 s, f = 27.3065. Structure annealed in 69 s, f = 40.5995. Structure annealed in 69 s, f = 30.6948. Structure annealed in 67 s, f = 31.9084. Structure annealed in 70 s, f = 35.8490. Structure annealed in 68 s, f = 36.2674. Structure annealed in 73 s, f = 24.8567. Structure annealed in 69 s, f = 29.9026. Structure annealed in 68 s, f = 51.0356. Structure annealed in 69 s, f = 36.4962. Structure annealed in 71 s, f = 29.1854. Structure annealed in 69 s, f = 28.2264. Structure annealed in 69 s, f = 27.9398. Structure annealed in 76 s, f = 232.747. Structure annealed in 68 s, f = 26.9270. Structure annealed in 69 s, f = 33.2158. Structure annealed in 68 s, f = 28.5002. Structure annealed in 71 s, f = 31.4666. Structure annealed in 72 s, f = 32.3499. Structure annealed in 76 s, f = 665.527. Structure annealed in 68 s, f = 39.7394. Structure annealed in 69 s, f = 40.6668. Structure annealed in 68 s, f = 16.6147. Structure annealed in 70 s, f = 38.4273. Structure annealed in 68 s, f = 207.657. Structure annealed in 70 s, f = 236.163. Structure annealed in 74 s, f = 26.8905. Structure annealed in 69 s, f = 34.3206. Structure annealed in 69 s, f = 23.8409. Structure annealed in 72 s, f = 33.6522. Structure annealed in 69 s, f = 30.4671. Structure annealed in 69 s, f = 33.3722. Structure annealed in 71 s, f = 207.265. Structure annealed in 67 s, f = 23.0161. Structure annealed in 68 s, f = 36.4223. Structure annealed in 68 s, f = 31.7861. Structure annealed in 68 s, f = 33.5869. Structure annealed in 68 s, f = 35.4893. Structure annealed in 69 s, f = 29.4064. Structure annealed in 68 s, f = 40.0134. Structure annealed in 74 s, f = 32.3358. Structure annealed in 67 s, f = 28.2453. Structure annealed in 69 s, f = 37.1855. Structure annealed in 69 s, f = 52.2115. Structure annealed in 68 s, f = 32.6539. Structure annealed in 69 s, f = 25.7947. Structure annealed in 69 s, f = 34.4410. Structure annealed in 67 s, f = 34.3450. Structure annealed in 67 s, f = 26.9525. 100 structures finished in 2486 s (24 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 16.61 65 0.0272 0.93 11 22.4 0.34 12 2.0948 16.66 2 18.78 75 0.0296 0.97 13 27.1 0.32 13 2.1891 16.65 3 20.77 83 0.0312 0.90 10 26.8 0.32 13 2.2226 16.69 4 21.04 96 0.0315 0.93 14 28.3 0.39 10 2.0673 16.75 5 23.02 96 0.0334 1.46 16 28.7 0.38 10 2.1343 16.40 6 23.84 98 0.0349 1.28 13 28.8 0.33 15 2.2370 16.66 7 24.52 92 0.0357 1.37 14 27.2 0.38 10 2.1145 16.35 8 24.86 103 0.0357 1.48 20 29.7 0.38 7 2.0971 16.76 9 25.00 122 0.0339 0.88 21 32.6 0.43 12 2.3039 16.80 10 25.80 108 0.0385 1.48 15 26.9 0.37 10 2.0030 16.57 11 25.82 91 0.0364 1.41 19 30.6 0.43 14 2.2551 16.26 12 25.89 90 0.0368 1.49 16 29.9 0.37 14 2.1876 16.35 13 26.01 98 0.0375 1.53 13 26.0 0.36 11 2.1641 16.32 14 26.10 100 0.0358 1.48 15 28.0 0.38 13 2.1317 16.55 15 26.50 106 0.0357 1.17 19 29.2 0.34 15 2.6651 24.64 16 26.76 116 0.0382 1.47 21 30.4 0.35 14 2.2135 16.93 17 26.89 114 0.0379 1.17 14 30.2 0.34 13 2.2002 16.41 18 26.93 98 0.0384 1.47 18 30.4 0.40 12 2.1947 16.55 19 26.95 122 0.0378 1.18 21 28.4 0.44 14 2.1965 16.44 20 27.12 124 0.0377 1.46 16 30.3 0.38 12 2.2159 16.86 Ave 24.46 100 0.0352 1.28 16 28.6 0.37 12 2.1944 16.98 +/- 2.89 15 0.0031 0.23 3 2.1 0.03 2 0.1280 1.77 Min 16.61 65 0.0272 0.88 10 22.4 0.32 7 2.0030 16.26 Max 27.12 124 0.0385 1.53 21 32.6 0.44 15 2.6651 24.64 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: 2687 s =================== Final structure calculation =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 4660 upper limits, 4660 assignments. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 822 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 38 PRO HB2 HB3 0.9937 20 ******************** swapped 40 PRO HD2 HD3 0.2914 20 -------------------- as input 41 GLU HB2 HB3 0.3881 20 ******************** swapped 44 ARG HB2 HB3 0.5067 20 ******************** swapped 44 ARG HG2 HG3 0.6088 20 -------------------- as input 44 ARG HD2 HD3 1.0151 20 -------------------- as input 47 PHE HB2 HB3 0.4691 20 ******************** swapped 49 CYS HB2 HB3 0.5292 20 ******************** swapped 50 PHE HB2 HB3 0.5068 20 ******************** swapped 51 HIS HB2 HB3 1.4057 20 -------------------- as input 53 GLU HB2 HB3 4.7669 20 -------------------- as input 58 PRO HG2 HG3 0.6588 20 ******************** swapped 58 PRO HD2 HD3 3.3406 20 ******************** swapped 60 GLU HB2 HB3 0.2037 20 ******************** swapped 62 LEU HB2 HB3 1.9940 20 -------------------- as input 64 GLN HB2 HB3 0.5820 20 -------------------- as input 65 LEU HB2 HB3 1.9206 20 -------------------- as input 67 GLU HG2 HG3 5.1400 20 -------------------- as input 69 CYS HB2 HB3 0.5385 20 -------------------- as input 70 ARG HG2 HG3 3.1743 20 ******************** swapped 70 ARG HD2 HD3 1.5802 20 -------------------- as input 71 GLN HE21 HE22 1.2255 20 -------------------- as input 72 TRP HB2 HB3 1.4379 20 -------------------- as input 73 LEU HB2 HB3 1.6446 20 -------------------- as input 74 ARG HB2 HB3 0.8620 20 ******************** swapped 75 PRO HD2 HD3 0.6906 20 -------------------- as input 78 ARG HB2 HB3 3.0539 20 ******************** swapped 80 LYS HB2 HB3 1.3318 20 ******************** swapped 83 MET HB2 HB3 0.2882 20 -------------------- as input 83 MET HG2 HG3 0.2415 20 ******************** swapped 86 LEU HB2 HB3 0.6983 20 ******************** swapped 87 LEU HB2 HB3 0.9128 20 ******************** swapped 89 LEU HB2 HB3 1.5676 20 ******************** swapped 91 GLN HG2 HG3 0.3541 20 ******************** swapped 92 PHE HB2 HB3 0.5197 20 ******************** swapped 93 LEU HB2 HB3 0.2318 20 -------------------- as input 94 GLY HA2 HA3 2.0806 20 -------------------- as input 96 LEU HB2 HB3 11.8128 20 -------------------- as input 96 LEU QD1 QD2 45.9822 20 -------------------- as input 97 PRO HB2 HB3 1.6500 20 -------------------- as input 97 PRO HG2 HG3 0.9647 20 -------------------- as input 97 PRO HD2 HD3 2.7076 20 -------------------- as input 98 PRO HB2 HB3 0.3800 20 -------------------- as input 100 ILE HG12 HG13 5.2907 20 -------------------- as input 101 GLN HB2 HB3 6.0196 20 -------------------- as input 101 GLN HG2 HG3 10.0528 20 ******************** swapped 101 GLN HE21 HE22 7.6763 20 -------------------- as input 105 GLN HE21 HE22 2.2311 20 -------------------- as input 107 GLN HE21 HE22 0.9800 20 -------------------- as input 109 PRO HB2 HB3 3.0217 20 ******************** swapped 109 PRO HG2 HG3 1.2927 20 -------------------- as input 109 PRO HD2 HD3 0.9500 20 ******************** swapped 110 GLY HA2 HA3 0.4978 20 ******************** swapped 112 PRO HB2 HB3 3.4427 20 -------------------- as input 112 PRO HG2 HG3 5.0098 20 ******************** swapped 112 PRO HD2 HD3 5.9260 20 -------------------- as input 113 GLU HB2 HB3 2.0688 20 -------------------- as input 113 GLU HG2 HG3 0.5754 20 ******************** swapped 114 GLU HG2 HG3 1.4713 20 -------------------- as input 118 LEU HB2 HB3 1.2768 20 ******************** swapped 118 LEU QD1 QD2 12.7756 20 -------------------- as input 119 VAL QG1 QG2 22.7274 20 -------------------- as input 120 ASP HB2 HB3 0.3014 20 -------------------- as input 338 PRO HB2 HB3 0.9746 20 ******************** swapped 340 PRO HD2 HD3 0.3426 20 -------------------- as input 341 GLU HB2 HB3 0.3887 20 ******************** swapped 344 ARG HB2 HB3 0.3204 20 ******************** swapped 344 ARG HG2 HG3 0.5133 20 -------------------- as input 344 ARG HD2 HD3 1.1016 20 -------------------- as input 347 PHE HB2 HB3 0.4201 20 ******************** swapped 349 CYS HB2 HB3 0.4757 20 ******************** swapped 350 PHE HB2 HB3 0.3602 20 ******************** swapped 351 HIS HB2 HB3 1.5558 20 -------------------- as input 353 GLU HB2 HB3 4.5791 20 -------------------- as input 358 PRO HG2 HG3 0.7553 20 ******************** swapped 358 PRO HD2 HD3 3.4774 20 ******************** swapped 362 LEU HB2 HB3 1.8154 20 -------------------- as input 364 GLN HB2 HB3 0.6088 20 -------------------- as input 364 GLN HG2 HG3 1.4413 20 -------------------- as input 364 GLN HE21 HE22 3.4352 20 -------------------- as input 365 LEU HB2 HB3 1.7635 20 -------------------- as input 367 GLU HG2 HG3 4.9457 20 -------------------- as input 369 CYS HB2 HB3 1.2125 20 -------------------- as input 370 ARG HG2 HG3 1.9546 20 ******************** swapped 370 ARG HD2 HD3 1.7336 20 -------------------- as input 371 GLN HE21 HE22 0.8025 20 -------------------- as input 372 TRP HB2 HB3 1.4714 20 -------------------- as input 373 LEU HB2 HB3 1.5605 20 -------------------- as input 374 ARG HB2 HB3 0.5449 20 ******************** swapped 375 PRO HD2 HD3 0.5647 20 -------------------- as input 378 ARG HB2 HB3 3.0930 20 ******************** swapped 380 LYS HB2 HB3 1.5968 20 ******************** swapped 383 MET HB2 HB3 0.2810 20 -------------------- as input 383 MET HG2 HG3 0.3313 20 ******************** swapped 386 LEU HB2 HB3 0.6217 20 ******************** swapped 387 LEU HB2 HB3 0.8666 20 ******************** swapped 389 LEU HB2 HB3 1.4474 20 ******************** swapped 391 GLN HG2 HG3 0.8424 20 ******************** swapped 392 PHE HB2 HB3 0.5367 20 ******************** swapped 393 LEU HB2 HB3 0.2682 20 -------------------- as input 394 GLY HA2 HA3 2.2983 20 -------------------- as input 396 LEU HB2 HB3 11.7218 20 -------------------- as input 397 PRO HB2 HB3 1.6263 20 -------------------- as input 397 PRO HG2 HG3 1.0294 20 -------------------- as input 397 PRO HD2 HD3 1.4423 20 -------------------- as input 398 PRO HB2 HB3 0.4169 20 -------------------- as input 400 ILE HG12 HG13 5.0300 20 -------------------- as input 401 GLN HB2 HB3 5.9678 20 -------------------- as input 401 GLN HG2 HG3 9.8088 20 ******************** swapped 401 GLN HE21 HE22 7.5041 20 -------------------- as input 405 GLN HE21 HE22 2.4466 20 -------------------- as input 407 GLN HE21 HE22 1.0890 20 -------------------- as input 409 PRO HB2 HB3 2.5671 20 ******************** swapped 409 PRO HG2 HG3 1.4197 20 -------------------- as input 409 PRO HD2 HD3 0.8003 20 ******************** swapped 410 GLY HA2 HA3 0.6360 20 ******************** swapped 412 PRO HB2 HB3 2.9236 20 -------------------- as input 412 PRO HG2 HG3 4.4513 20 ******************** swapped 412 PRO HD2 HD3 5.6194 20 -------------------- as input 413 GLU HB2 HB3 2.0724 20 -------------------- as input 413 GLU HG2 HG3 0.5768 20 ******************** swapped 414 GLU HG2 HG3 1.6709 20 -------------------- as input 418 LEU HB2 HB3 1.4611 20 ******************** swapped 418 LEU QD1 QD2 12.9318 20 -------------------- as input 420 ASP HB2 HB3 0.4239 20 -------------------- as input 125 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 125 stereospecific assignments. Number of modified constraints: 4918 Distance constraint file "final.upl" written, 4918 upper limits, 4918 assignments. Distance bounds: -2.99 A: 228 4.6% 3.00-3.99 A: 1581 32.1% 4.00-4.99 A: 1954 39.7% 5.00-5.99 A: 1155 23.5% 6.00- A: 0 0.0% All: 4918 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. 125 stereospecific assignments defined. Distance constraint file "final.upl" read, 4918 upper limits, 4918 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 67 s, f = 10.8934. Structure annealed in 67 s, f = 9.70835. Structure annealed in 61 s, f = 10.3632. Structure annealed in 62 s, f = 15.3099. Structure annealed in 61 s, f = 11.1064. Structure annealed in 61 s, f = 10.1686. Structure annealed in 62 s, f = 9.48032. Structure annealed in 60 s, f = 9.62827. Structure annealed in 61 s, f = 10.0537. Structure annealed in 61 s, f = 9.89539. Structure annealed in 62 s, f = 9.86567. Structure annealed in 63 s, f = 9.73586. Structure annealed in 68 s, f = 9.54053. Structure annealed in 64 s, f = 8.64498. Structure annealed in 63 s, f = 10.2088. Structure annealed in 61 s, f = 10.5726. Structure annealed in 61 s, f = 9.22106. Structure annealed in 64 s, f = 10.6601. Structure annealed in 63 s, f = 9.99870. Structure annealed in 62 s, f = 11.5181. Structure annealed in 63 s, f = 9.37820. Structure annealed in 62 s, f = 9.74057. Structure annealed in 59 s, f = 9.45516. Structure annealed in 62 s, f = 15.8201. Structure annealed in 62 s, f = 11.8059. Structure annealed in 72 s, f = 1004.76. Structure annealed in 63 s, f = 10.4125. Structure annealed in 61 s, f = 8.96862. Structure annealed in 59 s, f = 11.5533. Structure annealed in 61 s, f = 9.69165. Structure annealed in 61 s, f = 8.64355. Structure annealed in 63 s, f = 9.76995. Structure annealed in 68 s, f = 9.67920. Structure annealed in 62 s, f = 9.69605. Structure annealed in 61 s, f = 8.63045. Structure annealed in 62 s, f = 16.7703. Structure annealed in 61 s, f = 10.3122. Structure annealed in 61 s, f = 20.5804. Structure annealed in 63 s, f = 9.51781. Structure annealed in 59 s, f = 16.7336. Structure annealed in 64 s, f = 11.0404. Structure annealed in 69 s, f = 9.23050. Structure annealed in 59 s, f = 9.03352. Structure annealed in 64 s, f = 206.425. Structure annealed in 61 s, f = 9.79433. Structure annealed in 70 s, f = 10.0734. Structure annealed in 68 s, f = 110.982. Structure annealed in 64 s, f = 11.1964. Structure annealed in 62 s, f = 10.1302. Structure annealed in 61 s, f = 9.36165. Structure annealed in 61 s, f = 10.0759. Structure annealed in 62 s, f = 16.2159. Structure annealed in 61 s, f = 10.2507. Structure annealed in 61 s, f = 11.2114. Structure annealed in 63 s, f = 15.4869. Structure annealed in 61 s, f = 10.4981. Structure annealed in 62 s, f = 9.47456. Structure annealed in 61 s, f = 16.0639. Structure annealed in 66 s, f = 10.4330. Structure annealed in 64 s, f = 8.83303. Structure annealed in 62 s, f = 12.3070. Structure annealed in 63 s, f = 8.55607. Structure annealed in 67 s, f = 9.89780. Structure annealed in 62 s, f = 11.3933. Structure annealed in 66 s, f = 8.85470. Structure annealed in 61 s, f = 10.2809. Structure annealed in 61 s, f = 9.52524. Structure annealed in 61 s, f = 10.5620. Structure annealed in 68 s, f = 536.582. Structure annealed in 61 s, f = 11.2232. Structure annealed in 60 s, f = 9.84374. Structure annealed in 63 s, f = 11.0230. Structure annealed in 61 s, f = 9.60401. Structure annealed in 68 s, f = 8.97450. Structure annealed in 68 s, f = 11.7960. Structure annealed in 63 s, f = 9.45809. Structure annealed in 67 s, f = 9.68554. Structure annealed in 63 s, f = 8.35907. Structure annealed in 62 s, f = 10.2445. Structure annealed in 62 s, f = 9.19210. Structure annealed in 59 s, f = 10.5562. Structure annealed in 61 s, f = 8.89660. Structure annealed in 61 s, f = 10.3958. Structure annealed in 61 s, f = 10.3623. Structure annealed in 67 s, f = 9.18697. Structure annealed in 62 s, f = 10.1820. Structure annealed in 62 s, f = 10.9337. Structure annealed in 62 s, f = 9.17581. Structure annealed in 62 s, f = 9.51819. Structure annealed in 61 s, f = 9.80484. Structure annealed in 63 s, f = 9.54753. Structure annealed in 62 s, f = 16.7870. Structure annealed in 61 s, f = 9.05265. Structure annealed in 61 s, f = 9.49675. Structure annealed in 62 s, f = 9.61081. Structure annealed in 68 s, f = 9.44861. Structure annealed in 63 s, f = 185.767. Structure annealed in 67 s, f = 12.1395. Structure annealed in 62 s, f = 10.2827. Structure annealed in 60 s, f = 8.70531. 100 structures finished in 1585 s (15 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.36 39 0.0155 0.80 6 16.8 0.30 10 1.9819 17.00 2 8.56 41 0.0159 0.81 7 17.2 0.29 10 1.9864 16.61 3 8.63 42 0.0155 0.80 6 16.9 0.30 12 2.0117 17.00 4 8.64 43 0.0157 0.79 6 15.5 0.30 8 1.9218 17.02 5 8.65 39 0.0162 0.80 4 16.3 0.27 8 1.9404 16.36 6 8.71 40 0.0151 0.77 4 15.6 0.31 10 1.9892 17.05 7 8.83 38 0.0159 0.80 2 15.9 0.27 10 1.9524 16.36 8 8.85 39 0.0161 0.80 7 16.6 0.31 10 1.9936 16.85 9 8.90 42 0.0164 0.80 2 16.9 0.27 7 1.9495 16.31 10 8.97 40 0.0156 0.77 9 16.7 0.29 11 1.9859 16.98 11 8.97 44 0.0159 0.80 4 17.0 0.29 9 1.9630 16.81 12 9.03 40 0.0163 0.80 5 17.1 0.29 8 1.9222 16.55 13 9.05 45 0.0160 0.79 3 17.6 0.29 10 2.0156 17.21 14 9.18 39 0.0159 0.80 4 16.4 0.28 10 1.9657 16.50 15 9.19 40 0.0167 0.80 6 19.2 0.29 10 2.0081 17.07 16 9.19 44 0.0167 0.80 3 16.5 0.26 10 2.0286 17.17 17 9.22 39 0.0157 0.80 4 16.7 0.30 10 1.9997 17.03 18 9.23 42 0.0157 0.80 3 15.7 0.30 9 1.9599 16.86 19 9.36 39 0.0169 0.80 4 17.3 0.26 7 1.8991 16.27 20 9.38 46 0.0165 0.80 5 17.1 0.30 8 1.9310 16.77 Ave 8.95 41 0.0160 0.80 5 16.7 0.29 9 1.9703 16.79 +/- 0.28 2 0.0005 0.01 2 0.8 0.02 1 0.0347 0.30 Min 8.36 38 0.0151 0.77 2 15.5 0.26 7 1.8991 16.27 Max 9.38 46 0.0169 0.81 9 19.2 0.31 12 2.0286 17.21 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 ------ --- --- --- --- 1 141 11 0 0 2 136 16 0 0 3 137 13 2 0 4 138 12 2 0 5 136 16 0 0 6 139 13 0 0 7 134 16 2 0 8 134 18 0 0 9 140 12 0 0 10 141 11 0 0 11 139 13 0 0 12 137 11 4 0 13 136 12 2 2 (GLU 125, GLU 425) 14 136 16 0 0 15 138 14 0 0 16 140 10 2 0 17 133 17 2 0 18 138 12 2 0 19 136 16 0 0 20 138 14 0 0 all 90.4% 9.0% 0.6% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 1628 s Total computation time: 19997 s