___________________________________________________________________ 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, 3322 upper limits, 3322 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4407 upper limits added, 35/36 at lower/upper bound, average 4.00 A. 851 duplicate distance constraints deleted. 1352 of 3556 distance constraints, 1769 of 4919 assignments selected. 1352 constraints: 0 unchanged, 1352 combined, 0 deleted. 3556 of 3556 distance constraints, 6688 of 6688 assignments selected. 822 distance constraints deleted. 5543 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5468 upper limits, 11086 assignments. Distance bounds: -2.99 A: 330 6.0% 3.00-3.99 A: 3304 60.4% 4.00-4.99 A: 1644 30.1% 5.00-5.99 A: 184 3.4% 6.00- A: 0 0.0% All: 5468 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, 5468 upper limits, 11086 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 98 s, f = 269.585. Structure annealed in 95 s, f = 136.156. Structure annealed in 105 s, f = 270.810. Structure annealed in 96 s, f = 153.519. Structure annealed in 107 s, f = 157.634. Structure annealed in 105 s, f = 141.933. Structure annealed in 98 s, f = 252.797. Structure annealed in 95 s, f = 135.984. Structure annealed in 99 s, f = 259.044. Structure annealed in 104 s, f = 141.580. Structure annealed in 99 s, f = 232.526. Structure annealed in 100 s, f = 146.703. Structure annealed in 103 s, f = 143.723. Structure annealed in 96 s, f = 142.147. Structure annealed in 106 s, f = 242.405. Structure annealed in 100 s, f = 138.675. Structure annealed in 105 s, f = 248.829. Structure annealed in 100 s, f = 138.957. Structure annealed in 98 s, f = 148.327. Structure annealed in 106 s, f = 251.311. Structure annealed in 98 s, f = 142.538. Structure annealed in 100 s, f = 274.200. Structure annealed in 102 s, f = 140.578. Structure annealed in 105 s, f = 252.846. Structure annealed in 95 s, f = 141.768. Structure annealed in 102 s, f = 137.167. Structure annealed in 105 s, f = 272.723. Structure annealed in 102 s, f = 138.620. Structure annealed in 96 s, f = 152.108. Structure annealed in 96 s, f = 143.205. Structure annealed in 97 s, f = 156.540. Structure annealed in 103 s, f = 138.648. Structure annealed in 107 s, f = 263.258. Structure annealed in 98 s, f = 150.864. Structure annealed in 107 s, f = 151.301. Structure annealed in 98 s, f = 141.629. Structure annealed in 96 s, f = 171.271. Structure annealed in 104 s, f = 142.639. Structure annealed in 105 s, f = 147.846. Structure annealed in 99 s, f = 246.095. Structure annealed in 102 s, f = 125.601. Structure annealed in 102 s, f = 140.203. Structure annealed in 105 s, f = 303.913. Structure annealed in 103 s, f = 135.472. Structure annealed in 103 s, f = 134.737. Structure annealed in 102 s, f = 128.619. Structure annealed in 104 s, f = 139.718. Structure annealed in 99 s, f = 172.644. Structure annealed in 103 s, f = 142.257. Structure annealed in 107 s, f = 240.372. Structure annealed in 98 s, f = 253.296. Structure annealed in 107 s, f = 272.240. Structure annealed in 98 s, f = 241.457. Structure annealed in 101 s, f = 135.942. Structure annealed in 98 s, f = 260.289. Structure annealed in 97 s, f = 239.418. Structure annealed in 96 s, f = 146.662. Structure annealed in 97 s, f = 261.072. Structure annealed in 96 s, f = 264.275. Structure annealed in 100 s, f = 148.540. Structure annealed in 97 s, f = 144.937. Structure annealed in 101 s, f = 138.464. Structure annealed in 100 s, f = 134.727. Structure annealed in 99 s, f = 148.718. Structure annealed in 98 s, f = 273.405. Structure annealed in 106 s, f = 264.745. Structure annealed in 104 s, f = 153.343. Structure annealed in 95 s, f = 150.612. Structure annealed in 105 s, f = 151.972. Structure annealed in 98 s, f = 138.159. Structure annealed in 99 s, f = 269.415. Structure annealed in 102 s, f = 148.861. Structure annealed in 106 s, f = 244.889. Structure annealed in 98 s, f = 136.361. Structure annealed in 97 s, f = 263.498. Structure annealed in 104 s, f = 148.494. Structure annealed in 96 s, f = 137.712. Structure annealed in 94 s, f = 140.184. Structure annealed in 104 s, f = 273.459. Structure annealed in 102 s, f = 140.166. Structure annealed in 105 s, f = 244.802. Structure annealed in 99 s, f = 276.864. Structure annealed in 106 s, f = 268.329. Structure annealed in 96 s, f = 139.808. Structure annealed in 104 s, f = 206.108. Structure annealed in 96 s, f = 137.810. Structure annealed in 102 s, f = 222.209. Structure annealed in 96 s, f = 172.826. Structure annealed in 103 s, f = 137.720. Structure annealed in 97 s, f = 251.646. Structure annealed in 97 s, f = 146.714. Structure annealed in 102 s, f = 156.667. Structure annealed in 97 s, f = 139.399. Structure annealed in 95 s, f = 139.638. Structure annealed in 95 s, f = 164.887. Structure annealed in 96 s, f = 275.148. Structure annealed in 105 s, f = 150.973. Structure annealed in 106 s, f = 237.525. Structure annealed in 102 s, f = 138.310. Structure annealed in 98 s, f = 244.585. 100 structures finished in 2540 s (25 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 125.60 18 0.0599 1.43 53 61.5 0.48 32 3.6689 19.62 2 128.62 18 0.0608 1.42 47 62.7 0.48 33 3.5845 20.15 3 134.73 19 0.0614 1.41 69 70.7 0.46 34 3.9637 22.70 4 134.74 24 0.0623 1.47 57 65.5 0.46 29 3.5769 21.35 5 135.47 18 0.0624 1.34 51 65.9 0.42 31 3.6241 20.13 6 135.94 22 0.0634 2.06 63 62.4 0.59 25 3.3374 20.80 7 135.98 19 0.0616 1.47 58 67.9 0.54 35 3.6643 19.34 8 136.16 21 0.0624 1.51 47 63.4 0.48 30 3.4078 21.20 9 136.36 22 0.0627 2.06 61 64.7 0.48 33 3.6347 21.12 10 137.17 21 0.0626 1.45 66 66.4 0.46 31 3.6831 20.90 11 137.71 23 0.0626 1.53 54 65.6 0.39 39 4.0122 24.20 12 137.72 20 0.0632 1.43 56 62.5 0.52 33 3.3863 19.94 13 137.81 20 0.0621 1.46 63 68.5 0.48 38 3.7077 21.18 14 138.16 22 0.0621 1.47 68 69.7 0.55 32 3.7422 19.30 15 138.31 14 0.0622 1.44 62 71.6 0.51 31 3.7913 19.78 16 138.46 25 0.0628 1.44 57 67.1 0.47 26 3.2422 18.83 17 138.62 21 0.0627 1.49 67 65.0 0.47 37 3.7203 20.12 18 138.65 27 0.0628 1.46 63 69.8 0.48 34 3.7833 18.61 19 138.68 16 0.0624 1.54 70 72.2 0.48 31 3.6141 20.23 20 138.96 21 0.0628 1.46 58 61.7 0.46 31 3.5242 22.08 Ave 136.19 21 0.0623 1.52 60 66.2 0.48 32 3.6335 20.58 +/- 3.33 3 0.0008 0.19 7 3.3 0.04 3 0.1871 1.31 Min 125.60 14 0.0599 1.34 47 61.5 0.39 25 3.2422 18.61 Max 138.96 27 0.0634 2.06 70 72.2 0.59 39 4.0122 24.20 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: 2649 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, 5468 upper limits, 11086 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4360 upper limits added, 35/35 at lower/upper bound, average 4.00 A. 997 duplicate distance constraints deleted. 760 distance constraints deleted. 3315 symmetric dimer distance constraints added. 136 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5070 upper limits, 6494 assignments. Distance bounds: -2.99 A: 254 5.0% 3.00-3.99 A: 2090 41.2% 4.00-4.99 A: 2176 42.9% 5.00-5.99 A: 542 10.7% 6.00- A: 0 0.0% All: 5070 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, 5070 upper limits, 6494 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 81 s, f = 292.223. Structure annealed in 88 s, f = 307.804. Structure annealed in 88 s, f = 295.596. Structure annealed in 89 s, f = 308.122. Structure annealed in 88 s, f = 292.381. Structure annealed in 88 s, f = 278.908. Structure annealed in 82 s, f = 285.204. Structure annealed in 87 s, f = 1254.47. Structure annealed in 83 s, f = 304.436. Structure annealed in 81 s, f = 276.266. Structure annealed in 87 s, f = 260.581. Structure annealed in 81 s, f = 288.186. Structure annealed in 84 s, f = 311.804. Structure annealed in 83 s, f = 288.420. Structure annealed in 85 s, f = 282.471. Structure annealed in 82 s, f = 284.066. Structure annealed in 83 s, f = 308.187. Structure annealed in 82 s, f = 291.025. Structure annealed in 86 s, f = 297.644. Structure annealed in 80 s, f = 263.138. Structure annealed in 87 s, f = 284.488. Structure annealed in 84 s, f = 269.233. Structure annealed in 87 s, f = 317.242. Structure annealed in 89 s, f = 371.454. Structure annealed in 87 s, f = 274.843. Structure annealed in 89 s, f = 289.991. Structure annealed in 83 s, f = 308.747. Structure annealed in 80 s, f = 246.796. Structure annealed in 82 s, f = 344.931. Structure annealed in 87 s, f = 248.196. Structure annealed in 87 s, f = 283.851. Structure annealed in 80 s, f = 279.781. Structure annealed in 88 s, f = 276.497. Structure annealed in 83 s, f = 249.423. Structure annealed in 86 s, f = 326.973. Structure annealed in 83 s, f = 289.335. Structure annealed in 89 s, f = 259.418. Structure annealed in 87 s, f = 287.126. Structure annealed in 82 s, f = 304.791. Structure annealed in 85 s, f = 290.001. Structure annealed in 87 s, f = 312.704. Structure annealed in 88 s, f = 319.941. Structure annealed in 80 s, f = 279.966. Structure annealed in 82 s, f = 318.833. Structure annealed in 87 s, f = 321.504. Structure annealed in 83 s, f = 293.113. Structure annealed in 84 s, f = 291.204. Structure annealed in 87 s, f = 267.884. Structure annealed in 88 s, f = 248.841. Structure annealed in 88 s, f = 285.012. Structure annealed in 80 s, f = 272.374. Structure annealed in 82 s, f = 495.159. Structure annealed in 87 s, f = 272.845. Structure annealed in 88 s, f = 277.252. Structure annealed in 88 s, f = 318.727. Structure annealed in 83 s, f = 297.208. Structure annealed in 87 s, f = 298.394. Structure annealed in 82 s, f = 293.503. Structure annealed in 83 s, f = 267.473. Structure annealed in 80 s, f = 269.262. Structure annealed in 87 s, f = 303.774. Structure annealed in 84 s, f = 260.828. Structure annealed in 79 s, f = 276.427. Structure annealed in 88 s, f = 316.134. Structure annealed in 81 s, f = 266.957. Structure annealed in 89 s, f = 271.931. Structure annealed in 87 s, f = 290.714. Structure annealed in 83 s, f = 290.459. Structure annealed in 88 s, f = 287.713. Structure annealed in 89 s, f = 292.956. Structure annealed in 83 s, f = 276.065. Structure annealed in 89 s, f = 276.011. Structure annealed in 86 s, f = 316.332. Structure annealed in 82 s, f = 288.827. Structure annealed in 87 s, f = 251.294. Structure annealed in 86 s, f = 288.206. Structure annealed in 81 s, f = 268.763. Structure annealed in 90 s, f = 280.135. Structure annealed in 86 s, f = 269.350. Structure annealed in 87 s, f = 260.076. Structure annealed in 82 s, f = 284.214. Structure annealed in 88 s, f = 324.801. Structure annealed in 88 s, f = 283.360. Structure annealed in 88 s, f = 273.838. Structure annealed in 87 s, f = 287.096. Structure annealed in 87 s, f = 296.480. Structure annealed in 83 s, f = 278.056. Structure annealed in 86 s, f = 271.059. Structure annealed in 82 s, f = 265.763. Structure annealed in 81 s, f = 272.946. Structure annealed in 86 s, f = 293.069. Structure annealed in 86 s, f = 276.182. Structure annealed in 80 s, f = 277.489. Structure annealed in 86 s, f = 287.053. Structure annealed in 81 s, f = 287.671. Structure annealed in 81 s, f = 305.698. Structure annealed in 86 s, f = 264.347. Structure annealed in 85 s, f = 278.334. Structure annealed in 85 s, f = 262.216. Structure annealed in 80 s, f = 268.268. 100 structures finished in 2141 s (21 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 246.80 158 0.1147 1.66 129 107.4 0.49 47 4.2104 21.11 2 248.20 163 0.1141 1.60 136 103.7 0.58 45 4.2170 21.04 3 248.84 175 0.1152 1.56 131 101.5 0.52 39 4.3023 21.14 4 249.42 172 0.1153 1.81 136 102.3 0.58 40 4.1135 21.33 5 251.29 165 0.1153 1.56 141 106.2 0.59 44 4.5576 21.13 6 259.42 168 0.1161 1.36 155 107.8 0.59 44 4.7873 20.80 7 260.08 176 0.1169 1.84 148 105.9 0.65 55 4.7699 25.56 8 260.58 172 0.1172 2.44 146 108.3 0.55 51 4.5667 20.86 9 260.83 179 0.1166 2.49 155 111.6 0.54 50 4.5167 20.89 10 262.22 163 0.1171 2.53 147 109.1 0.55 47 4.3762 21.26 11 263.14 175 0.1182 1.76 132 103.8 0.60 50 4.3532 21.13 12 264.35 170 0.1191 1.95 137 105.0 0.61 48 4.3913 21.07 13 265.76 176 0.1178 2.42 164 107.4 0.53 49 4.6706 21.34 14 266.96 164 0.1170 1.90 175 111.4 0.62 50 4.6239 20.74 15 267.47 173 0.1173 2.45 168 113.6 0.59 48 4.7570 21.92 16 267.88 173 0.1183 1.81 148 115.3 0.58 56 4.4329 20.97 17 268.27 175 0.1188 2.52 152 107.9 0.56 51 4.5302 20.83 18 268.76 171 0.1182 2.38 149 111.2 0.64 46 4.6413 20.86 19 269.23 166 0.1188 2.47 149 112.9 0.57 48 4.7034 21.36 20 269.26 188 0.1189 1.86 140 108.7 0.62 44 4.3759 20.98 Ave 260.94 171 0.1170 2.02 147 108.1 0.58 48 4.4949 21.32 +/- 7.61 7 0.0015 0.39 12 3.7 0.04 4 0.1945 1.01 Min 246.80 158 0.1141 1.36 129 101.5 0.49 39 4.1135 20.74 Max 269.26 188 0.1191 2.53 175 115.3 0.65 56 4.7873 25.56 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: 2259 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, 5070 upper limits, 6494 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4369 upper limits added, 33/133 at lower/upper bound, average 4.09 A. 1054 duplicate distance constraints deleted. 756 distance constraints deleted. 3198 symmetric dimer distance constraints added. 136 distance constraints deleted. Distance constraint file "cycle4.upl" written, 4982 upper limits, 6260 assignments. Distance bounds: -2.99 A: 224 4.5% 3.00-3.99 A: 1742 35.0% 4.00-4.99 A: 2092 42.0% 5.00-5.99 A: 916 18.4% 6.00- A: 0 0.0% All: 4982 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, 4982 upper limits, 6260 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 84 s, f = 172.771. Structure annealed in 83 s, f = 61.4468. Structure annealed in 78 s, f = 58.9599. Structure annealed in 84 s, f = 51.9781. Structure annealed in 84 s, f = 84.5276. Structure annealed in 80 s, f = 61.6701. Structure annealed in 85 s, f = 79.4471. Structure annealed in 79 s, f = 62.1516. Structure annealed in 79 s, f = 82.2472. Structure annealed in 78 s, f = 69.6635. Structure annealed in 79 s, f = 69.2162. Structure annealed in 76 s, f = 68.3965. Structure annealed in 80 s, f = 73.6953. Structure annealed in 84 s, f = 57.5851. Structure annealed in 83 s, f = 73.2862. Structure annealed in 78 s, f = 80.2415. Structure annealed in 78 s, f = 50.0508. Structure annealed in 77 s, f = 58.1838. Structure annealed in 84 s, f = 68.5394. Structure annealed in 77 s, f = 49.2594. Structure annealed in 78 s, f = 57.0084. Structure annealed in 82 s, f = 60.5838. Structure annealed in 82 s, f = 78.4048. Structure annealed in 83 s, f = 77.3819. Structure annealed in 81 s, f = 75.1300. Structure annealed in 76 s, f = 71.7955. Structure annealed in 79 s, f = 72.6310. Structure annealed in 77 s, f = 76.1199. Structure annealed in 81 s, f = 70.7227. Structure annealed in 79 s, f = 62.1281. Structure annealed in 76 s, f = 71.6021. Structure annealed in 78 s, f = 304.494. Structure annealed in 77 s, f = 50.0675. Structure annealed in 84 s, f = 56.9987. Structure annealed in 82 s, f = 74.7496. Structure annealed in 78 s, f = 73.4770. Structure annealed in 83 s, f = 65.8129. Structure annealed in 83 s, f = 57.9399. Structure annealed in 78 s, f = 84.8135. Structure annealed in 78 s, f = 56.9132. Structure annealed in 85 s, f = 69.4838. Structure annealed in 84 s, f = 50.6415. Structure annealed in 78 s, f = 292.919. Structure annealed in 84 s, f = 69.0681. Structure annealed in 82 s, f = 77.8260. Structure annealed in 85 s, f = 67.3888. Structure annealed in 84 s, f = 60.8434. Structure annealed in 84 s, f = 70.4372. Structure annealed in 84 s, f = 64.5438. Structure annealed in 81 s, f = 64.0563. Structure annealed in 83 s, f = 71.6209. Structure annealed in 82 s, f = 58.8285. Structure annealed in 78 s, f = 57.7425. Structure annealed in 78 s, f = 71.7464. Structure annealed in 77 s, f = 79.5939. Structure annealed in 78 s, f = 62.6542. Structure annealed in 76 s, f = 59.4938. Structure annealed in 84 s, f = 60.4601. Structure annealed in 80 s, f = 51.9906. Structure annealed in 75 s, f = 79.9279. Structure annealed in 83 s, f = 57.1082. Structure annealed in 78 s, f = 96.2439. Structure annealed in 81 s, f = 79.2879. Structure annealed in 83 s, f = 72.4958. Structure annealed in 78 s, f = 69.7811. Structure annealed in 78 s, f = 80.0128. Structure annealed in 77 s, f = 54.7504. Structure annealed in 77 s, f = 78.6793. Structure annealed in 84 s, f = 92.2916. Structure annealed in 78 s, f = 67.8728. Structure annealed in 84 s, f = 304.859. Structure annealed in 80 s, f = 57.5389. Structure annealed in 76 s, f = 69.4596. Structure annealed in 80 s, f = 44.2223. Structure annealed in 79 s, f = 39.6708. Structure annealed in 83 s, f = 58.9442. Structure annealed in 78 s, f = 71.5322. Structure annealed in 77 s, f = 74.5121. Structure annealed in 82 s, f = 60.4314. Structure annealed in 83 s, f = 55.9037. Structure annealed in 78 s, f = 64.4549. Structure annealed in 76 s, f = 67.1777. Structure annealed in 79 s, f = 56.7351. Structure annealed in 82 s, f = 70.7017. Structure annealed in 76 s, f = 52.8659. Structure annealed in 78 s, f = 79.0221. Structure annealed in 83 s, f = 89.3293. Structure annealed in 82 s, f = 73.1311. Structure annealed in 84 s, f = 72.8613. Structure annealed in 83 s, f = 65.6780. Structure annealed in 83 s, f = 58.6322. Structure annealed in 77 s, f = 51.4677. Structure annealed in 83 s, f = 43.0765. Structure annealed in 77 s, f = 62.7692. Structure annealed in 77 s, f = 59.3604. Structure annealed in 83 s, f = 62.1874. Structure annealed in 75 s, f = 62.5293. Structure annealed in 83 s, f = 59.9945. Structure annealed in 77 s, f = 64.0310. Structure annealed in 80 s, f = 64.6373. 100 structures finished in 2032 s (20 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 39.67 48 0.0396 1.09 28 43.7 0.38 17 3.0112 20.66 2 43.08 49 0.0416 1.49 33 44.7 0.42 17 3.0535 20.23 3 44.22 44 0.0398 1.38 41 48.6 0.44 18 3.0561 20.28 4 49.26 59 0.0417 1.36 44 55.1 0.47 22 3.1852 20.20 5 50.05 59 0.0429 1.45 46 55.6 0.45 19 3.0394 20.74 6 50.07 54 0.0427 1.41 50 53.5 0.44 25 3.0743 20.39 7 50.64 63 0.0435 1.20 56 55.8 0.45 21 3.1253 21.07 8 51.47 66 0.0450 1.47 49 50.8 0.47 21 2.9433 20.61 9 51.98 60 0.0448 1.42 51 55.3 0.45 20 3.0612 20.87 10 51.99 73 0.0458 1.47 45 51.0 0.44 20 3.0379 20.85 11 52.87 73 0.0471 1.36 41 53.3 0.45 15 2.8492 20.50 12 54.75 69 0.0452 1.34 61 56.3 0.49 25 3.3153 20.55 13 55.90 65 0.0455 1.19 57 55.5 0.51 23 3.1464 20.72 14 56.74 63 0.0428 1.26 54 55.6 0.65 23 3.6710 21.50 15 56.91 59 0.0480 1.42 51 54.3 0.48 21 3.1605 22.49 16 57.00 70 0.0466 1.24 59 59.9 0.48 36 3.4599 20.77 17 57.01 68 0.0476 1.49 48 55.3 0.34 21 3.0551 20.42 18 57.11 69 0.0471 1.13 52 56.1 0.49 30 3.3814 21.13 19 57.54 61 0.0462 1.47 60 60.0 0.47 28 3.3373 20.76 20 57.59 69 0.0465 1.41 62 57.9 0.46 24 3.1929 20.85 Ave 52.29 62 0.0445 1.35 49 53.9 0.46 22 3.1578 20.78 +/- 5.08 8 0.0025 0.12 9 4.2 0.06 5 0.1876 0.50 Min 39.67 44 0.0396 1.09 28 43.7 0.34 15 2.8492 20.20 Max 57.59 73 0.0480 1.49 62 60.0 0.65 36 3.6710 22.49 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: 2139 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, 4982 upper limits, 6260 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4333 upper limits added, 34/156 at lower/upper bound, average 4.10 A. 1130 duplicate distance constraints deleted. 712 distance constraints deleted. 2939 symmetric dimer distance constraints added. 154 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4828 upper limits, 5724 assignments. Distance bounds: -2.99 A: 226 4.7% 3.00-3.99 A: 1680 34.8% 4.00-4.99 A: 1938 40.1% 5.00-5.99 A: 976 20.2% 6.00- A: 0 0.0% All: 4828 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, 4828 upper limits, 5724 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 = 46.5595. Structure annealed in 74 s, f = 32.0329. Structure annealed in 74 s, f = 39.0843. Structure annealed in 73 s, f = 41.6179. Structure annealed in 73 s, f = 35.8608. Structure annealed in 72 s, f = 36.9556. Structure annealed in 72 s, f = 45.3875. Structure annealed in 73 s, f = 40.0191. Structure annealed in 74 s, f = 34.2217. Structure annealed in 76 s, f = 61.8681. Structure annealed in 74 s, f = 53.9387. Structure annealed in 73 s, f = 41.7350. Structure annealed in 74 s, f = 46.0121. Structure annealed in 74 s, f = 42.0518. Structure annealed in 72 s, f = 52.7588. Structure annealed in 73 s, f = 37.3089. Structure annealed in 73 s, f = 31.9675. Structure annealed in 74 s, f = 57.8084. Structure annealed in 73 s, f = 33.5702. Structure annealed in 80 s, f = 921.767. Structure annealed in 73 s, f = 34.8476. Structure annealed in 72 s, f = 55.8881. Structure annealed in 74 s, f = 56.1747. Structure annealed in 76 s, f = 61.4947. Structure annealed in 74 s, f = 44.5298. Structure annealed in 77 s, f = 33.9689. Structure annealed in 73 s, f = 46.3679. Structure annealed in 73 s, f = 50.7079. Structure annealed in 73 s, f = 37.2802. Structure annealed in 75 s, f = 52.0016. Structure annealed in 78 s, f = 46.0504. Structure annealed in 78 s, f = 49.6462. Structure annealed in 73 s, f = 35.7064. Structure annealed in 72 s, f = 62.2522. Structure annealed in 74 s, f = 33.9973. Structure annealed in 72 s, f = 40.9732. Structure annealed in 72 s, f = 45.3544. Structure annealed in 79 s, f = 64.3440. Structure annealed in 76 s, f = 32.5593. Structure annealed in 79 s, f = 53.1134. Structure annealed in 73 s, f = 58.2227. Structure annealed in 74 s, f = 50.1827. Structure annealed in 84 s, f = 939.094. Structure annealed in 74 s, f = 39.9887. Structure annealed in 73 s, f = 47.8445. Structure annealed in 74 s, f = 57.9433. Structure annealed in 73 s, f = 39.6608. Structure annealed in 74 s, f = 43.8949. Structure annealed in 70 s, f = 33.0308. Structure annealed in 73 s, f = 54.3099. Structure annealed in 72 s, f = 50.4997. Structure annealed in 72 s, f = 32.7873. Structure annealed in 71 s, f = 30.4292. Structure annealed in 74 s, f = 56.1955. Structure annealed in 71 s, f = 52.7862. Structure annealed in 71 s, f = 44.3834. Structure annealed in 73 s, f = 42.4954. Structure annealed in 72 s, f = 63.3463. Structure annealed in 75 s, f = 39.2370. Structure annealed in 73 s, f = 31.6179. Structure annealed in 71 s, f = 36.2926. Structure annealed in 73 s, f = 53.7379. Structure annealed in 73 s, f = 53.8561. Structure annealed in 74 s, f = 33.7326. Structure annealed in 72 s, f = 63.2784. Structure annealed in 72 s, f = 49.2434. Structure annealed in 75 s, f = 56.1371. Structure annealed in 73 s, f = 51.0752. Structure annealed in 71 s, f = 58.4699. Structure annealed in 72 s, f = 43.9514. Structure annealed in 74 s, f = 56.9688. Structure annealed in 73 s, f = 51.7371. Structure annealed in 73 s, f = 56.0699. Structure annealed in 73 s, f = 40.0552. Structure annealed in 77 s, f = 61.3627. Structure annealed in 73 s, f = 72.2167. Structure annealed in 72 s, f = 34.0002. Structure annealed in 72 s, f = 52.2419. Structure annealed in 74 s, f = 46.5415. Structure annealed in 74 s, f = 46.6993. Structure annealed in 70 s, f = 42.1098. Structure annealed in 73 s, f = 40.3671. Structure annealed in 73 s, f = 47.9367. Structure annealed in 72 s, f = 49.9012. Structure annealed in 73 s, f = 58.1534. Structure annealed in 74 s, f = 41.0158. Structure annealed in 74 s, f = 44.3734. Structure annealed in 73 s, f = 46.7362. Structure annealed in 72 s, f = 35.1600. Structure annealed in 75 s, f = 32.1517. Structure annealed in 79 s, f = 34.4117. Structure annealed in 71 s, f = 53.8691. Structure annealed in 74 s, f = 58.3178. Structure annealed in 77 s, f = 34.3374. Structure annealed in 73 s, f = 59.3791. Structure annealed in 71 s, f = 42.8383. Structure annealed in 72 s, f = 31.6370. Structure annealed in 71 s, f = 42.1722. Structure annealed in 77 s, f = 56.6784. Structure annealed in 72 s, f = 268.706. 100 structures finished in 1868 s (18 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 30.43 105 0.0319 1.13 35 38.5 0.46 19 2.8432 19.26 2 31.62 137 0.0339 0.99 38 38.2 0.44 19 2.9775 20.98 3 31.64 123 0.0327 1.26 38 38.3 0.45 16 2.8502 18.97 4 31.97 124 0.0314 1.21 41 39.4 0.49 20 3.0492 19.11 5 32.03 125 0.0345 1.32 30 37.4 0.35 14 2.6141 20.89 6 32.15 125 0.0321 1.00 36 38.1 0.45 19 3.0347 19.37 7 32.56 138 0.0340 1.29 38 40.0 0.49 19 2.8497 19.38 8 32.79 120 0.0363 1.31 36 37.8 0.43 17 2.7637 19.10 9 33.03 128 0.0331 1.36 44 41.9 0.45 19 2.8236 19.30 10 33.57 134 0.0344 1.22 36 41.9 0.46 17 3.0133 19.11 11 33.73 142 0.0358 1.23 37 35.0 0.45 22 3.0036 19.26 12 33.97 137 0.0355 1.32 38 39.5 0.48 19 2.9176 19.29 13 34.00 153 0.0342 0.94 33 39.7 0.41 15 2.7228 19.07 14 34.00 135 0.0364 1.24 36 37.6 0.33 23 2.9122 19.28 15 34.22 133 0.0335 1.31 39 41.5 0.51 23 3.2860 19.27 16 34.34 137 0.0348 1.03 37 39.5 0.47 19 3.0787 19.74 17 34.41 139 0.0345 1.22 42 40.5 0.68 17 2.8729 19.21 18 34.85 166 0.0351 1.19 37 40.4 0.46 16 2.7390 19.22 19 35.16 132 0.0350 1.39 46 45.0 0.43 25 3.0251 19.43 20 35.71 154 0.0362 1.35 35 39.4 0.44 20 2.7534 18.96 Ave 33.31 134 0.0343 1.21 38 39.5 0.46 19 2.9065 19.41 +/- 1.34 13 0.0014 0.13 4 2.1 0.07 3 0.1517 0.53 Min 30.43 105 0.0314 0.94 30 35.0 0.33 14 2.6141 18.96 Max 35.71 166 0.0364 1.39 46 45.0 0.68 25 3.2860 20.98 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: 1975 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, 4828 upper limits, 5724 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4309 upper limits added, 33/167 at lower/upper bound, average 4.10 A. 1172 duplicate distance constraints deleted. 703 distance constraints deleted. 2752 symmetric dimer distance constraints added. 172 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4696 upper limits, 5332 assignments. Distance bounds: -2.99 A: 226 4.8% 3.00-3.99 A: 1634 34.8% 4.00-4.99 A: 1860 39.6% 5.00-5.99 A: 968 20.6% 6.00- A: 0 0.0% All: 4696 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, 4696 upper limits, 5332 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 = 39.7830. Structure annealed in 79 s, f = 36.5407. Structure annealed in 74 s, f = 36.6329. Structure annealed in 73 s, f = 41.8919. Structure annealed in 78 s, f = 39.9648. Structure annealed in 72 s, f = 35.8019. Structure annealed in 79 s, f = 39.2200. Structure annealed in 73 s, f = 32.5218. Structure annealed in 75 s, f = 43.9928. Structure annealed in 73 s, f = 27.5797. Structure annealed in 72 s, f = 46.1441. Structure annealed in 71 s, f = 43.6012. Structure annealed in 72 s, f = 34.2903. Structure annealed in 73 s, f = 32.2800. Structure annealed in 71 s, f = 32.5514. Structure annealed in 71 s, f = 47.2639. Structure annealed in 73 s, f = 34.5641. Structure annealed in 72 s, f = 32.6741. Structure annealed in 72 s, f = 38.9664. Structure annealed in 71 s, f = 26.0177. Structure annealed in 78 s, f = 32.3620. Structure annealed in 80 s, f = 29.2778. Structure annealed in 80 s, f = 50.1247. Structure annealed in 73 s, f = 28.0395. Structure annealed in 74 s, f = 36.0860. Structure annealed in 73 s, f = 35.3507. Structure annealed in 71 s, f = 29.6311. Structure annealed in 71 s, f = 34.1928. Structure annealed in 77 s, f = 33.9701. Structure annealed in 73 s, f = 38.2642. Structure annealed in 72 s, f = 38.1422. Structure annealed in 78 s, f = 33.3097. Structure annealed in 72 s, f = 29.6052. Structure annealed in 73 s, f = 41.4417. Structure annealed in 72 s, f = 41.5233. Structure annealed in 70 s, f = 37.5016. Structure annealed in 77 s, f = 35.4013. Structure annealed in 72 s, f = 33.8805. Structure annealed in 72 s, f = 32.2632. Structure annealed in 73 s, f = 33.6615. Structure annealed in 71 s, f = 30.8962. Structure annealed in 71 s, f = 36.0776. Structure annealed in 73 s, f = 33.4675. Structure annealed in 73 s, f = 37.3987. Structure annealed in 73 s, f = 145.495. Structure annealed in 75 s, f = 31.6453. Structure annealed in 73 s, f = 27.7310. Structure annealed in 72 s, f = 37.7812. Structure annealed in 77 s, f = 31.6352. Structure annealed in 73 s, f = 34.8492. Structure annealed in 73 s, f = 40.6820. Structure annealed in 77 s, f = 38.4555. Structure annealed in 78 s, f = 40.2264. Structure annealed in 74 s, f = 32.4487. Structure annealed in 75 s, f = 128.689. Structure annealed in 79 s, f = 42.4731. Structure annealed in 71 s, f = 35.2411. Structure annealed in 72 s, f = 36.6319. Structure annealed in 72 s, f = 36.2764. Structure annealed in 72 s, f = 35.8674. Structure annealed in 72 s, f = 41.0646. Structure annealed in 73 s, f = 32.3220. Structure annealed in 73 s, f = 38.1400. Structure annealed in 72 s, f = 33.4353. Structure annealed in 71 s, f = 30.8445. Structure annealed in 73 s, f = 40.7508. Structure annealed in 71 s, f = 36.1653. Structure annealed in 74 s, f = 35.0338. Structure annealed in 72 s, f = 29.7942. Structure annealed in 71 s, f = 40.0431. Structure annealed in 72 s, f = 45.4307. Structure annealed in 71 s, f = 28.3523. Structure annealed in 73 s, f = 32.3901. Structure annealed in 72 s, f = 27.1953. Structure annealed in 77 s, f = 45.0350. Structure annealed in 72 s, f = 24.4616. Structure annealed in 78 s, f = 38.5411. Structure annealed in 76 s, f = 41.2311. Structure annealed in 72 s, f = 56.9504. Structure annealed in 72 s, f = 35.7763. Structure annealed in 74 s, f = 40.2912. Structure annealed in 74 s, f = 39.3117. Structure annealed in 72 s, f = 29.2354. Structure annealed in 77 s, f = 43.6367. Structure annealed in 74 s, f = 36.2992. Structure annealed in 73 s, f = 37.4452. Structure annealed in 72 s, f = 33.6854. Structure annealed in 76 s, f = 895.879. Structure annealed in 73 s, f = 33.3828. Structure annealed in 74 s, f = 34.4579. Structure annealed in 74 s, f = 24.3574. Structure annealed in 78 s, f = 31.9732. Structure annealed in 72 s, f = 34.4303. Structure annealed in 73 s, f = 30.4977. Structure annealed in 79 s, f = 34.3454. Structure annealed in 78 s, f = 33.2875. Structure annealed in 73 s, f = 36.1340. Structure annealed in 73 s, f = 38.2234. Structure annealed in 72 s, f = 27.8000. Structure annealed in 75 s, f = 40.8467. 100 structures finished in 1870 s (18 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 24.36 103 0.0297 1.41 24 29.9 0.44 14 2.5702 18.13 2 24.46 104 0.0295 0.95 31 33.2 0.34 12 2.9063 24.27 3 26.02 82 0.0314 1.46 28 31.8 0.43 17 2.7783 17.92 4 27.20 107 0.0325 1.47 29 32.7 0.41 16 2.7788 18.14 5 27.58 114 0.0319 0.95 31 33.8 0.37 18 2.7210 17.98 6 27.73 124 0.0337 1.45 26 32.8 0.48 14 2.6015 17.91 7 27.80 113 0.0351 1.31 22 33.1 0.37 13 2.3926 18.06 8 28.04 107 0.0323 1.04 29 34.6 0.32 19 2.9256 18.05 9 28.35 105 0.0344 1.36 35 35.1 0.38 20 2.7033 17.89 10 29.24 131 0.0356 1.30 27 33.7 0.40 10 2.8891 24.11 11 29.28 142 0.0341 1.04 25 35.6 0.37 13 2.9941 23.97 12 29.61 120 0.0342 1.50 31 33.2 0.39 18 2.9005 18.23 13 29.63 115 0.0332 1.02 27 36.9 0.30 18 2.7787 18.33 14 29.79 111 0.0335 1.36 31 35.2 0.35 15 2.5181 18.22 15 30.50 117 0.0344 1.49 29 34.8 0.44 14 2.9563 24.28 16 30.84 119 0.0330 1.05 35 38.9 0.38 16 3.0676 24.20 17 30.90 125 0.0344 1.40 28 34.7 0.40 13 2.9074 23.86 18 31.64 147 0.0345 1.47 34 38.5 0.40 17 2.7221 18.67 19 31.65 122 0.0376 1.39 24 33.7 0.38 14 2.5533 17.88 20 31.97 133 0.0378 1.46 28 35.7 0.35 17 2.5789 17.96 Ave 28.83 117 0.0337 1.29 29 34.4 0.39 15 2.7622 19.90 +/- 2.16 14 0.0021 0.20 4 2.1 0.04 3 0.1778 2.76 Min 24.36 82 0.0295 0.95 22 29.9 0.30 10 2.3926 17.88 Max 31.97 147 0.0378 1.50 35 38.9 0.48 20 3.0676 24.28 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: 1976 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, 4696 upper limits, 5332 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 1293 of 5305 peaks, 1388 of 5965 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1258 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 822 assignments. 3506 of 5305 peaks, 4035 of 5965 assignments selected. Peak list "c13no-cycle7.peaks" written, 3506 peaks, 3770 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3506 peaks, 2612 assignments. 281 of 5305 peaks, 300 of 5965 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 250 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 152 assignments. 225 of 5305 peaks, 242 of 5965 assignments selected. Peak list "fc12no-cycle7.peaks" written, 225 peaks, 172 assignments. Peak list "fc12no-cycle7-ref.peaks" written, 225 peaks, 41 assignments. 4290 upper limits added, 34/181 at lower/upper bound, average 4.10 A. 1168 duplicate distance constraints deleted. 414 ambiguous distance constraints replaced by 679 unambiguous ones. 958 distance constraints deleted. 2429 symmetric dimer distance constraints added. 210 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4648 upper limits, 4648 assignments. Distance bounds: -2.99 A: 206 4.4% 3.00-3.99 A: 1510 32.5% 4.00-4.99 A: 1758 37.8% 5.00-5.99 A: 1166 25.1% 6.00- A: 0 0.0% All: 4648 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, 4648 upper limits, 4648 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 42.7885. Structure annealed in 68 s, f = 43.8793. Structure annealed in 69 s, f = 53.1042. Structure annealed in 68 s, f = 46.4559. Structure annealed in 68 s, f = 34.8536. Structure annealed in 68 s, f = 42.3912. Structure annealed in 68 s, f = 31.9724. Structure annealed in 70 s, f = 44.8065. Structure annealed in 69 s, f = 36.4858. Structure annealed in 70 s, f = 43.5258. Structure annealed in 76 s, f = 747.143. Structure annealed in 70 s, f = 37.8508. Structure annealed in 69 s, f = 255.315. Structure annealed in 73 s, f = 29.7611. Structure annealed in 70 s, f = 33.3361. Structure annealed in 70 s, f = 76.8174. Structure annealed in 68 s, f = 35.3734. Structure annealed in 69 s, f = 53.2198. Structure annealed in 68 s, f = 45.0232. Structure annealed in 69 s, f = 38.7085. Structure annealed in 67 s, f = 34.6870. Structure annealed in 68 s, f = 37.5059. Structure annealed in 67 s, f = 29.2664. Structure annealed in 68 s, f = 44.6674. Structure annealed in 68 s, f = 43.4459. Structure annealed in 67 s, f = 42.9973. Structure annealed in 68 s, f = 33.6445. Structure annealed in 67 s, f = 38.0841. Structure annealed in 70 s, f = 33.9949. Structure annealed in 69 s, f = 37.1809. Structure annealed in 68 s, f = 38.1556. Structure annealed in 68 s, f = 33.7516. Structure annealed in 68 s, f = 30.3442. Structure annealed in 70 s, f = 36.0042. Structure annealed in 69 s, f = 39.2468. Structure annealed in 69 s, f = 40.6788. Structure annealed in 66 s, f = 21.2525. Structure annealed in 68 s, f = 44.5057. Structure annealed in 67 s, f = 29.2208. Structure annealed in 67 s, f = 32.2802. Structure annealed in 70 s, f = 40.1391. Structure annealed in 68 s, f = 26.7789. Structure annealed in 68 s, f = 40.6359. Structure annealed in 69 s, f = 49.2368. Structure annealed in 69 s, f = 30.9378. Structure annealed in 68 s, f = 27.3062. Structure annealed in 68 s, f = 32.7047. Structure annealed in 68 s, f = 34.4568. Structure annealed in 69 s, f = 258.835. Structure annealed in 68 s, f = 27.0326. Structure annealed in 69 s, f = 40.3511. Structure annealed in 68 s, f = 43.4989. Structure annealed in 69 s, f = 28.8325. Structure annealed in 67 s, f = 36.0141. Structure annealed in 69 s, f = 40.7612. Structure annealed in 69 s, f = 38.4009. Structure annealed in 68 s, f = 34.4110. Structure annealed in 68 s, f = 39.9502. Structure annealed in 70 s, f = 27.5403. Structure annealed in 69 s, f = 41.0341. Structure annealed in 70 s, f = 33.7799. Structure annealed in 69 s, f = 29.8216. Structure annealed in 68 s, f = 35.2192. Structure annealed in 69 s, f = 38.0508. Structure annealed in 68 s, f = 39.7955. Structure annealed in 68 s, f = 39.7772. Structure annealed in 69 s, f = 45.4722. Structure annealed in 68 s, f = 31.3614. Structure annealed in 68 s, f = 44.0624. Structure annealed in 70 s, f = 31.6433. Structure annealed in 69 s, f = 35.0767. Structure annealed in 69 s, f = 50.3910. Structure annealed in 67 s, f = 43.0901. Structure annealed in 70 s, f = 43.8856. Structure annealed in 69 s, f = 42.8951. Structure annealed in 71 s, f = 48.0636. Structure annealed in 68 s, f = 25.1809. Structure annealed in 68 s, f = 39.1552. Structure annealed in 69 s, f = 26.5118. Structure annealed in 68 s, f = 32.7465. Structure annealed in 68 s, f = 42.4826. Structure annealed in 68 s, f = 34.9296. Structure annealed in 68 s, f = 41.9912. Structure annealed in 70 s, f = 33.8413. Structure annealed in 69 s, f = 30.8701. Structure annealed in 68 s, f = 242.038. Structure annealed in 70 s, f = 43.1028. Structure annealed in 69 s, f = 44.0921. Structure annealed in 68 s, f = 31.5572. Structure annealed in 68 s, f = 32.7711. Structure annealed in 68 s, f = 40.2124. Structure annealed in 68 s, f = 42.5719. Structure annealed in 69 s, f = 41.9559. Structure annealed in 68 s, f = 27.0485. Structure annealed in 68 s, f = 42.3655. Structure annealed in 68 s, f = 26.0713. Structure annealed in 68 s, f = 37.0069. Structure annealed in 69 s, f = 36.9211. Structure annealed in 69 s, f = 41.1364. Structure annealed in 68 s, f = 41.2426. 100 structures finished in 1738 s (17 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 21.25 104 0.0323 0.96 15 29.4 0.34 14 2.6592 18.07 2 25.18 99 0.0345 1.28 22 30.6 0.40 13 2.5053 17.51 3 26.07 108 0.0377 1.37 14 28.3 0.37 16 2.8219 17.13 4 26.51 117 0.0370 1.37 20 31.5 0.40 13 2.3428 17.31 5 26.78 134 0.0363 1.21 21 34.4 0.41 9 2.2836 17.28 6 27.03 107 0.0382 1.22 27 30.9 0.36 15 2.3885 16.75 7 27.05 108 0.0368 1.33 21 29.0 0.36 16 2.6025 16.83 8 27.31 118 0.0360 0.95 22 32.1 0.36 21 2.8783 17.50 9 27.54 125 0.0368 1.26 21 31.1 0.38 15 2.6594 17.82 10 28.83 131 0.0384 1.42 25 30.4 0.35 13 2.4476 16.82 11 29.22 145 0.0386 1.28 22 31.1 0.35 16 2.7031 17.99 12 29.27 106 0.0407 1.37 23 29.3 0.38 12 2.3270 17.26 13 29.76 114 0.0418 1.34 17 30.5 0.35 13 2.2640 17.47 14 29.82 125 0.0383 1.46 27 34.2 0.33 18 2.7236 17.34 15 30.34 128 0.0390 1.38 32 38.1 0.33 15 2.6546 17.52 16 30.87 137 0.0395 1.16 29 31.8 0.49 22 3.2636 19.10 17 30.94 134 0.0418 1.08 21 28.2 0.33 20 2.7574 17.26 18 31.36 142 0.0398 1.26 30 35.2 0.37 21 3.0085 18.17 19 31.56 118 0.0401 1.46 26 32.0 0.36 19 2.9065 17.27 20 31.64 138 0.0393 1.45 32 37.0 0.34 17 2.8601 18.14 Ave 28.42 122 0.0381 1.28 23 31.8 0.37 16 2.6529 17.53 +/- 2.55 14 0.0023 0.15 5 2.7 0.04 3 0.2580 0.55 Min 21.25 99 0.0323 0.95 14 28.2 0.33 9 2.2640 16.75 Max 31.64 145 0.0418 1.46 32 38.1 0.49 22 3.2636 19.10 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: 1846 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, 4648 upper limits, 4648 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 1.6098 20 -------------------- as input 39 GLY HA2 HA3 0.4148 20 ******************** swapped 40 PRO HD2 HD3 0.2858 20 -------------------- as input 44 ARG HB2 HB3 1.2763 20 ******************** swapped 44 ARG HG2 HG3 0.6308 20 -------------------- as input 44 ARG HD2 HD3 0.5035 20 -------------------- as input 47 PHE HB2 HB3 0.5375 20 ******************** swapped 50 PHE HB2 HB3 0.4806 20 ******************** swapped 51 HIS HB2 HB3 1.4297 20 -------------------- as input 53 GLU HB2 HB3 3.2154 20 -------------------- as input 58 PRO HB2 HB3 0.8115 20 -------------------- as input 58 PRO HD2 HD3 1.1525 20 ******************** swapped 60 GLU HB2 HB3 0.6446 20 ******************** swapped 62 LEU HB2 HB3 2.5859 20 -------------------- as input 64 GLN HB2 HB3 1.1726 20 -------------------- as input 64 GLN HG2 HG3 1.4890 20 -------------------- as input 64 GLN HE21 HE22 2.0720 20 ******************** swapped 65 LEU HB2 HB3 1.8282 20 -------------------- as input 67 GLU HG2 HG3 2.5783 20 -------------------- as input 69 CYS HB2 HB3 0.7617 20 -------------------- as input 70 ARG HG2 HG3 2.7139 20 -------------------- as input 70 ARG HD2 HD3 1.7439 20 -------------------- as input 71 GLN HE21 HE22 0.2058 20 -------------------- as input 73 LEU HB2 HB3 9.7842 20 ******************** swapped 74 ARG HB2 HB3 0.3995 20 -------------------- as input 75 PRO HD2 HD3 1.5334 20 -------------------- as input 78 ARG HB2 HB3 3.6269 20 ******************** swapped 81 GLU HB2 HB3 0.2769 20 ******************** swapped 83 MET HB2 HB3 1.0414 20 ******************** swapped 83 MET HG2 HG3 0.7610 20 ******************** swapped 86 LEU HB2 HB3 1.1299 20 ******************** swapped 86 LEU QD1 QD2 2.8733 20 -------------------- as input 87 LEU HB2 HB3 0.5009 20 ******************** swapped 89 LEU HB2 HB3 0.7394 20 ******************** swapped 91 GLN HG2 HG3 0.4501 20 ******************** swapped 92 PHE HB2 HB3 0.6462 20 ******************** swapped 93 LEU HB2 HB3 0.5198 20 -------------------- as input 94 GLY HA2 HA3 1.8302 20 -------------------- as input 96 LEU HB2 HB3 9.4803 20 -------------------- as input 96 LEU QD1 QD2 42.9485 20 -------------------- as input 97 PRO HB2 HB3 0.5091 20 -------------------- as input 97 PRO HG2 HG3 0.8575 20 -------------------- as input 97 PRO HD2 HD3 3.6780 20 ******************** swapped 98 PRO HB2 HB3 0.2186 20 -------------------- as input 100 ILE HG12 HG13 2.6174 20 ******************** swapped 101 GLN HB2 HB3 4.8961 20 -------------------- as input 101 GLN HG2 HG3 6.6011 20 ******************** swapped 101 GLN HE21 HE22 7.4877 20 -------------------- as input 109 PRO HB2 HB3 1.2840 20 ******************** swapped 109 PRO HG2 HG3 1.3076 20 -------------------- as input 109 PRO HD2 HD3 1.0995 20 ******************** swapped 110 GLY HA2 HA3 0.8397 20 ******************** swapped 112 PRO HB2 HB3 3.2140 20 -------------------- as input 112 PRO HG2 HG3 5.4554 20 ******************** swapped 112 PRO HD2 HD3 6.1531 20 -------------------- as input 113 GLU HB2 HB3 1.9608 20 -------------------- as input 113 GLU HG2 HG3 0.3413 20 ******************** swapped 114 GLU HG2 HG3 2.5451 20 ******************** swapped 118 LEU HB2 HB3 1.5588 20 ******************** swapped 118 LEU QD1 QD2 13.3990 20 -------------------- as input 338 PRO HB2 HB3 1.7237 20 -------------------- as input 339 GLY HA2 HA3 0.4039 20 ******************** swapped 340 PRO HD2 HD3 0.3046 20 -------------------- as input 344 ARG HB2 HB3 1.2863 20 ******************** swapped 344 ARG HG2 HG3 0.5974 20 -------------------- as input 344 ARG HD2 HD3 0.5671 20 -------------------- as input 347 PHE HB2 HB3 0.2668 20 ******************** swapped 350 PHE HB2 HB3 0.4755 20 ******************** swapped 351 HIS HB2 HB3 1.3943 20 -------------------- as input 353 GLU HB2 HB3 3.1538 20 -------------------- as input 358 PRO HB2 HB3 0.7428 20 -------------------- as input 358 PRO HD2 HD3 0.9861 20 ******************** swapped 360 GLU HB2 HB3 0.7030 20 ******************** swapped 362 LEU HB2 HB3 2.5187 20 -------------------- as input 364 GLN HB2 HB3 1.2210 20 -------------------- as input 364 GLN HG2 HG3 1.5147 20 -------------------- as input 364 GLN HE21 HE22 2.0541 20 ******************** swapped 365 LEU HB2 HB3 1.8865 20 -------------------- as input 367 GLU HG2 HG3 2.6641 20 -------------------- as input 370 ARG HG2 HG3 2.5039 20 -------------------- as input 370 ARG HD2 HD3 1.7487 20 -------------------- as input 371 GLN HE21 HE22 0.3375 20 -------------------- as input 373 LEU HB2 HB3 9.4179 20 ******************** swapped 375 PRO HD2 HD3 1.8888 20 -------------------- as input 378 ARG HB2 HB3 3.6127 20 ******************** swapped 383 MET HB2 HB3 1.1075 20 ******************** swapped 383 MET HG2 HG3 0.7992 20 ******************** swapped 386 LEU HB2 HB3 1.2312 20 ******************** swapped 386 LEU QD1 QD2 2.8424 20 -------------------- as input 387 LEU HB2 HB3 0.5627 20 ******************** swapped 389 LEU HB2 HB3 0.8313 20 ******************** swapped 391 GLN HG2 HG3 0.5018 20 ******************** swapped 392 PHE HB2 HB3 0.6985 20 ******************** swapped 393 LEU HB2 HB3 0.6387 20 -------------------- as input 394 GLY HA2 HA3 1.7345 20 -------------------- as input 396 LEU HB2 HB3 11.1098 20 -------------------- as input 396 LEU QD1 QD2 42.1507 20 -------------------- as input 397 PRO HB2 HB3 0.5210 20 -------------------- as input 397 PRO HG2 HG3 0.8479 20 -------------------- as input 397 PRO HD2 HD3 3.7688 20 ******************** swapped 398 PRO HB2 HB3 0.2341 20 -------------------- as input 400 ILE HG12 HG13 2.6512 20 ******************** swapped 401 GLN HB2 HB3 5.4353 20 -------------------- as input 401 GLN HG2 HG3 7.7338 20 ******************** swapped 401 GLN HE21 HE22 7.9941 20 -------------------- as input 409 PRO HB2 HB3 1.3861 20 ******************** swapped 409 PRO HG2 HG3 1.2372 20 -------------------- as input 409 PRO HD2 HD3 1.0617 20 ******************** swapped 410 GLY HA2 HA3 0.6850 20 ******************** swapped 412 PRO HB2 HB3 3.1223 20 -------------------- as input 412 PRO HG2 HG3 5.3364 20 ******************** swapped 412 PRO HD2 HD3 6.5456 20 -------------------- as input 413 GLU HB2 HB3 1.9580 20 -------------------- as input 413 GLU HG2 HG3 0.3516 20 ******************** swapped 418 LEU HB2 HB3 2.1972 20 ******************** swapped 418 LEU QD1 QD2 13.3675 20 -------------------- as input 116 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 116 stereospecific assignments. Number of modified constraints: 4908 Distance constraint file "final.upl" written, 4908 upper limits, 4908 assignments. Distance bounds: -2.99 A: 231 4.7% 3.00-3.99 A: 1613 32.9% 4.00-4.99 A: 1908 38.9% 5.00-5.99 A: 1156 23.6% 6.00- A: 0 0.0% All: 4908 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. 116 stereospecific assignments defined. Distance constraint file "final.upl" read, 4908 upper limits, 4908 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 62 s, f = 22.4256. Structure annealed in 60 s, f = 17.8663. Structure annealed in 61 s, f = 17.6863. Structure annealed in 60 s, f = 13.3500. Structure annealed in 61 s, f = 11.8999. Structure annealed in 60 s, f = 19.9697. Structure annealed in 62 s, f = 15.7026. Structure annealed in 62 s, f = 14.0821. Structure annealed in 61 s, f = 14.0439. Structure annealed in 61 s, f = 20.9615. Structure annealed in 61 s, f = 18.5874. Structure annealed in 61 s, f = 13.8933. Structure annealed in 61 s, f = 15.3505. Structure annealed in 63 s, f = 129.418. Structure annealed in 60 s, f = 14.9023. Structure annealed in 60 s, f = 22.1945. Structure annealed in 63 s, f = 19.9351. Structure annealed in 62 s, f = 18.9491. Structure annealed in 62 s, f = 19.2116. Structure annealed in 63 s, f = 16.6859. Structure annealed in 60 s, f = 16.9759. Structure annealed in 61 s, f = 14.4770. Structure annealed in 60 s, f = 18.6885. Structure annealed in 60 s, f = 13.0504. Structure annealed in 64 s, f = 15.4028. Structure annealed in 60 s, f = 18.6325. Structure annealed in 61 s, f = 16.7634. Structure annealed in 62 s, f = 17.8708. Structure annealed in 68 s, f = 17.8190. Structure annealed in 61 s, f = 13.2642. Structure annealed in 62 s, f = 16.5627. Structure annealed in 63 s, f = 14.6898. Structure annealed in 62 s, f = 17.3508. Structure annealed in 68 s, f = 20.6220. Structure annealed in 64 s, f = 19.1891. Structure annealed in 60 s, f = 13.7986. Structure annealed in 63 s, f = 18.7021. Structure annealed in 61 s, f = 18.4733. Structure annealed in 61 s, f = 16.3804. Structure annealed in 62 s, f = 24.5900. Structure annealed in 61 s, f = 19.0598. Structure annealed in 63 s, f = 18.6390. Structure annealed in 63 s, f = 16.9960. Structure annealed in 61 s, f = 13.5032. Structure annealed in 62 s, f = 17.0403. Structure annealed in 61 s, f = 21.3356. Structure annealed in 62 s, f = 12.2571. Structure annealed in 61 s, f = 15.1337. Structure annealed in 61 s, f = 18.8199. Structure annealed in 62 s, f = 19.4449. Structure annealed in 62 s, f = 14.3602. Structure annealed in 61 s, f = 19.2239. Structure annealed in 60 s, f = 13.2111. Structure annealed in 63 s, f = 15.0031. Structure annealed in 61 s, f = 15.8754. Structure annealed in 61 s, f = 25.3928. Structure annealed in 61 s, f = 18.9883. Structure annealed in 62 s, f = 24.8370. Structure annealed in 60 s, f = 15.9100. Structure annealed in 61 s, f = 17.4641. Structure annealed in 61 s, f = 12.3063. Structure annealed in 63 s, f = 18.7630. Structure annealed in 63 s, f = 21.9577. Structure annealed in 67 s, f = 20.4538. Structure annealed in 60 s, f = 15.2279. Structure annealed in 62 s, f = 20.8994. Structure annealed in 59 s, f = 15.1926. Structure annealed in 60 s, f = 14.0243. Structure annealed in 61 s, f = 19.6159. Structure annealed in 61 s, f = 13.4435. Structure annealed in 62 s, f = 13.9750. Structure annealed in 61 s, f = 16.7574. Structure annealed in 68 s, f = 18.6238. Structure annealed in 69 s, f = 19.5742. Structure annealed in 69 s, f = 17.6257. Structure annealed in 64 s, f = 12.5578. Structure annealed in 68 s, f = 632.167. Structure annealed in 63 s, f = 17.1957. Structure annealed in 60 s, f = 27.2778. Structure annealed in 62 s, f = 17.7213. Structure annealed in 62 s, f = 14.2286. Structure annealed in 62 s, f = 12.2854. Structure annealed in 61 s, f = 18.0353. Structure annealed in 64 s, f = 20.3930. Structure annealed in 63 s, f = 18.4175. Structure annealed in 62 s, f = 12.4854. Structure annealed in 64 s, f = 15.5560. Structure annealed in 62 s, f = 20.4278. Structure annealed in 60 s, f = 16.9446. Structure annealed in 60 s, f = 17.4290. Structure annealed in 61 s, f = 15.7117. Structure annealed in 60 s, f = 15.4185. Structure annealed in 60 s, f = 12.8148. Structure annealed in 69 s, f = 15.1628. Structure annealed in 61 s, f = 13.0543. Structure annealed in 62 s, f = 15.7107. Structure annealed in 63 s, f = 17.2708. Structure annealed in 63 s, f = 18.2498. Structure annealed in 61 s, f = 20.2373. Structure annealed in 60 s, f = 19.6223. 100 structures finished in 1567 s (15 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.90 73 0.0207 0.80 12 17.3 0.25 8 1.8905 16.68 2 12.26 69 0.0201 0.81 12 19.7 0.28 10 1.9814 17.14 3 12.29 71 0.0205 0.80 12 19.2 0.29 10 1.9683 17.21 4 12.31 61 0.0208 0.81 9 18.0 0.29 8 1.9044 17.06 5 12.49 67 0.0211 0.81 8 18.1 0.28 9 1.9741 17.20 6 12.56 93 0.0205 0.80 7 21.5 0.29 6 1.8066 16.64 7 12.81 95 0.0205 0.72 8 21.2 0.28 6 1.8638 16.98 8 13.05 101 0.0212 0.80 9 22.5 0.28 6 1.7711 16.41 9 13.05 92 0.0212 0.80 15 20.8 0.29 4 1.7930 16.89 10 13.21 93 0.0214 0.81 14 23.1 0.29 6 1.8100 16.77 11 13.26 87 0.0210 0.81 13 21.7 0.28 4 1.7425 16.70 12 13.35 92 0.0211 0.80 13 22.5 0.28 4 1.8075 16.69 13 13.44 95 0.0216 0.81 12 22.7 0.28 4 1.7774 16.55 14 13.50 91 0.0207 0.83 9 22.2 0.29 4 1.8247 16.89 15 13.80 102 0.0214 0.80 10 22.2 0.29 6 1.8302 16.66 16 13.89 108 0.0217 0.79 12 22.6 0.29 6 1.7658 16.65 17 13.98 98 0.0219 0.83 15 22.5 0.28 4 1.7804 17.00 18 14.02 100 0.0211 0.83 13 25.1 0.29 6 1.8617 16.92 19 14.04 87 0.0218 0.81 13 21.9 0.28 4 1.8182 16.79 20 14.08 100 0.0216 0.80 13 23.2 0.29 7 1.8434 16.49 Ave 13.17 89 0.0211 0.80 11 21.4 0.28 6 1.8407 16.82 +/- 0.67 13 0.0005 0.02 2 1.9 0.01 2 0.0691 0.23 Min 11.90 61 0.0201 0.72 7 17.3 0.25 4 1.7425 16.41 Max 14.08 108 0.0219 0.83 15 25.1 0.29 10 1.9814 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 ------ --- --- --- --- 1 140 12 0 0 2 140 12 0 0 3 138 14 0 0 4 140 12 0 0 5 140 12 0 0 6 138 14 0 0 7 139 13 0 0 8 139 13 0 0 9 140 10 2 0 10 138 14 0 0 11 135 17 0 0 12 136 16 0 0 13 140 12 0 0 14 138 14 0 0 15 142 10 0 0 16 138 14 0 0 17 139 13 0 0 18 136 16 0 0 19 142 10 0 0 20 141 11 0 0 all 91.4% 8.5% 0.1% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 1609 s Total computation time: 14454 s