___________________________________________________________________ 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. ------------------------------------------------------------ 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 : c13no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3509 peaks, 2593 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 2593 0.000 0.002 0.030 0.009 0 0.030 2 3236 0.000 0.000 0.029 0.004 0 0.030 3 3236 0.000 0.001 0.297 0.038 0 0.450 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 : n15no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 818 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 818 0.002 0.003 0.029 0.011 0 0.030 2 1153 0.000 0.000 0.029 0.002 0 0.030 3 1153 0.000 0.000 0.234 0.027 0 0.450 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, 120 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 120 0.002 0.003 0.028 0.011 0 0.030 2 221 0.000 0.000 0.000 0.000 0 0.030 3 221 0.000 0.000 0.000 0.000 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3509 peaks, 2593 assignments. 3509 of 3509 peaks, 3509 of 3509 assignments selected. Volume of 3509 peaks set. Calibration constant for peak list 1: 1.87E+07 Upper limit set for 3509 peaks. Distance bounds: -2.99 A: 441 12.6% 3.00-3.99 A: 1166 33.2% 4.00-4.99 A: 1346 38.4% 5.00-5.99 A: 556 15.8% 6.00- A: 0 0.0% All: 3509 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 818 assignments. 1293 of 4802 peaks, 1293 of 4802 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 2: 8.16E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 112 8.7% 3.00-3.99 A: 477 36.9% 4.00-4.99 A: 485 37.5% 5.00-5.99 A: 219 16.9% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 120 assignments. 281 of 5083 peaks, 281 of 5083 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.42E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 27 9.6% 3.00-3.99 A: 86 30.6% 4.00-4.99 A: 161 57.3% 5.00-5.99 A: 7 2.5% 6.00- A: 0 0.0% All: 281 100.0% 5083 of 5083 peaks, 5083 of 5083 assignments selected. 3099 upper limits added, 18/109 at lower/upper bound, average 4.14 A. Distance constraint file "znf42-in.upl" written, 3099 upper limits, 3099 assignments. Too restrictive distance constraints: limit dmin dmax Upper HB2 TRP 72 - HZ3 TRP 72 4.20 4.82 6.44 Number of modified constraints: 1580 Distance constraint file "znf42.upl" written, 1580 upper limits, 1580 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 1580 upper limits, 1580 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 34 s, f = 24.7422. Structure annealed in 37 s, f = 31.9195. Structure annealed in 33 s, f = 15.6051. Structure annealed in 36 s, f = 16.5923. Structure annealed in 37 s, f = 22.0764. Structure annealed in 37 s, f = 43.0887. Structure annealed in 35 s, f = 16.7368. Structure annealed in 35 s, f = 23.6980. Structure annealed in 35 s, f = 20.3836. Structure annealed in 36 s, f = 28.3348. Structure annealed in 34 s, f = 16.5926. Structure annealed in 34 s, f = 22.0203. Structure annealed in 35 s, f = 18.6941. Structure annealed in 37 s, f = 22.7132. Structure annealed in 39 s, f = 41.6790. Structure annealed in 37 s, f = 36.4997. Structure annealed in 33 s, f = 19.1569. Structure annealed in 31 s, f = 20.6782. Structure annealed in 36 s, f = 17.2032. Structure annealed in 33 s, f = 20.2894. Structure annealed in 28 s, f = 34.8454. Structure annealed in 38 s, f = 17.3578. Structure annealed in 32 s, f = 38.9227. Structure annealed in 35 s, f = 18.9226. Structure annealed in 39 s, f = 29.1629. Structure annealed in 34 s, f = 28.9900. Structure annealed in 35 s, f = 27.7357. Structure annealed in 36 s, f = 46.1957. Structure annealed in 34 s, f = 23.2956. Structure annealed in 34 s, f = 22.8465. Structure annealed in 34 s, f = 31.1001. Structure annealed in 35 s, f = 27.7357. Structure annealed in 35 s, f = 42.2587. Structure annealed in 37 s, f = 26.7855. Structure annealed in 33 s, f = 19.5891. Structure annealed in 37 s, f = 32.9360. Structure annealed in 32 s, f = 20.1785. Structure annealed in 35 s, f = 33.5591. Structure annealed in 33 s, f = 46.7719. Structure annealed in 31 s, f = 17.9335. Structure annealed in 34 s, f = 17.6663. Structure annealed in 36 s, f = 19.9165. Structure annealed in 35 s, f = 24.6671. Structure annealed in 37 s, f = 19.3239. Structure annealed in 36 s, f = 37.3752. Structure annealed in 35 s, f = 19.5214. Structure annealed in 33 s, f = 20.6308. Structure annealed in 35 s, f = 20.4586. Structure annealed in 35 s, f = 20.6074. Structure annealed in 34 s, f = 25.7753. Structure annealed in 34 s, f = 18.9396. Structure annealed in 27 s, f = 17.8020. Structure annealed in 36 s, f = 28.9911. Structure annealed in 35 s, f = 25.0769. Structure annealed in 34 s, f = 19.6567. Structure annealed in 35 s, f = 21.7847. Structure annealed in 39 s, f = 20.6651. Structure annealed in 36 s, f = 23.2263. Structure annealed in 36 s, f = 25.7564. Structure annealed in 34 s, f = 23.1565. Structure annealed in 33 s, f = 34.7587. Structure annealed in 28 s, f = 19.3010. Structure annealed in 35 s, f = 15.7575. Structure annealed in 34 s, f = 21.3724. Structure annealed in 35 s, f = 20.0393. Structure annealed in 36 s, f = 18.4162. Structure annealed in 36 s, f = 15.8473. Structure annealed in 36 s, f = 22.7920. Structure annealed in 36 s, f = 25.3584. Structure annealed in 33 s, f = 16.0708. Structure annealed in 33 s, f = 20.5548. Structure annealed in 35 s, f = 28.9312. Structure annealed in 33 s, f = 21.1601. Structure annealed in 35 s, f = 17.7567. Structure annealed in 35 s, f = 22.3633. Structure annealed in 33 s, f = 26.4882. Structure annealed in 29 s, f = 19.2885. Structure annealed in 31 s, f = 20.0969. Structure annealed in 33 s, f = 16.5323. Structure annealed in 33 s, f = 21.0864. Structure annealed in 34 s, f = 15.9515. Structure annealed in 37 s, f = 28.3509. Structure annealed in 37 s, f = 24.4228. Structure annealed in 34 s, f = 45.2039. Structure annealed in 36 s, f = 23.0991. Structure annealed in 35 s, f = 35.3450. Structure annealed in 35 s, f = 74.8497. Structure annealed in 33 s, f = 29.6603. Structure annealed in 37 s, f = 20.4607. Structure annealed in 36 s, f = 23.1917. Structure annealed in 33 s, f = 43.8494. Structure annealed in 35 s, f = 18.4807. Structure annealed in 33 s, f = 41.7770. Structure annealed in 34 s, f = 29.4336. Structure annealed in 35 s, f = 22.1795. Structure annealed in 34 s, f = 25.7489. Structure annealed in 33 s, f = 41.8974. Structure annealed in 34 s, f = 17.6128. Structure annealed in 34 s, f = 26.9726. Structure annealed in 35 s, f = 41.0430. 100 structures finished in 884 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 15.61 50 0.0434 0.75 14 17.4 0.43 11 2.2006 16.07 2 15.76 58 0.0451 0.69 9 17.0 0.33 11 1.9792 16.33 3 15.85 47 0.0421 0.91 19 17.9 0.45 10 2.1955 16.73 4 15.95 47 0.0450 1.65 15 15.7 0.46 9 2.0379 16.13 5 16.07 58 0.0449 0.93 14 17.9 0.40 11 2.0212 16.15 6 16.53 52 0.0434 0.89 18 16.7 0.45 12 2.3201 16.36 7 16.59 52 0.0476 1.73 12 15.8 0.37 10 1.9146 16.09 8 16.59 52 0.0475 1.82 13 14.8 0.46 7 1.9278 16.13 9 16.74 57 0.0465 0.78 10 17.4 0.30 9 2.1784 16.31 10 17.20 49 0.0482 1.73 10 16.0 0.41 11 2.0785 16.89 11 17.36 56 0.0473 1.69 18 16.8 0.41 12 2.0937 16.18 12 17.61 52 0.0483 1.53 13 16.7 0.35 11 2.2366 16.19 13 17.67 48 0.0475 1.96 17 15.8 0.46 8 2.1641 16.16 14 17.76 53 0.0442 0.84 22 20.3 0.44 13 2.1723 16.21 15 17.80 55 0.0490 1.88 12 17.1 0.42 9 1.9338 16.56 16 17.93 50 0.0448 1.05 19 18.9 0.46 13 2.3430 16.82 17 18.42 55 0.0494 1.90 15 17.4 0.35 9 1.9107 16.17 18 18.48 57 0.0490 1.69 16 16.9 0.41 12 2.1983 16.80 19 18.69 60 0.0505 1.90 13 17.4 0.38 11 2.0130 16.29 20 18.92 60 0.0500 1.76 12 16.6 0.53 7 2.1427 16.91 Ave 17.18 53 0.0467 1.40 15 17.0 0.41 10 2.1031 16.37 +/- 1.02 4 0.0024 0.46 3 1.2 0.05 2 0.1289 0.29 Min 15.61 47 0.0421 0.69 9 14.8 0.30 7 1.9107 16.07 Max 18.92 60 0.0505 1.96 22 20.3 0.53 13 2.3430 16.91 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers.