___________________________________________________________________ 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, 2971 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 2971 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, 1058 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1058 0.003 0.002 0.030 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, 146 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 146 0.003 0.003 0.029 0.012 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, 2971 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, 1058 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, 146 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. 3676 upper limits added, 19/136 at lower/upper bound, average 4.15 A. Distance constraint file "znf42-in.upl" written, 3676 upper limits, 3676 assignments. Too restrictive distance constraints: limit dmin dmax Upper HA ASP 37 - QG PRO 38 3.97 4.11 6.06 Upper HA LEU 96 - HG2 PRO 97 3.91 4.11 6.06 Upper HB2 TRP 72 - HZ3 TRP 72 4.20 4.82 6.44 Number of modified constraints: 1914 Distance constraint file "znf42.upl" written, 1914 upper limits, 1914 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 1914 upper limits, 1914 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 37 s, f = 36.9488. Structure annealed in 29 s, f = 47.5348. Structure annealed in 35 s, f = 29.3121. Structure annealed in 35 s, f = 30.3982. Structure annealed in 36 s, f = 36.0030. Structure annealed in 30 s, f = 48.9009. Structure annealed in 29 s, f = 28.6899. Structure annealed in 37 s, f = 44.9255. Structure annealed in 33 s, f = 47.7943. Structure annealed in 34 s, f = 30.8168. Structure annealed in 34 s, f = 31.6495. Structure annealed in 38 s, f = 29.6896. Structure annealed in 39 s, f = 35.7189. Structure annealed in 37 s, f = 30.4681. Structure annealed in 39 s, f = 55.2494. Structure annealed in 38 s, f = 30.8083. Structure annealed in 35 s, f = 35.6192. Structure annealed in 36 s, f = 27.0965. Structure annealed in 33 s, f = 29.3328. Structure annealed in 28 s, f = 39.1413. Structure annealed in 39 s, f = 26.6567. Structure annealed in 29 s, f = 28.5371. Structure annealed in 38 s, f = 28.7761. Structure annealed in 30 s, f = 54.2419. Structure annealed in 39 s, f = 39.6327. Structure annealed in 35 s, f = 40.4522. Structure annealed in 32 s, f = 29.3412. Structure annealed in 38 s, f = 27.7105. Structure annealed in 38 s, f = 55.7492. Structure annealed in 34 s, f = 38.4914. Structure annealed in 29 s, f = 46.1460. Structure annealed in 38 s, f = 77.3363. Structure annealed in 38 s, f = 140.261. Structure annealed in 33 s, f = 40.0246. Structure annealed in 38 s, f = 27.8519. Structure annealed in 34 s, f = 38.9919. Structure annealed in 37 s, f = 36.9760. Structure annealed in 36 s, f = 28.6636. Structure annealed in 34 s, f = 50.3237. Structure annealed in 35 s, f = 28.5116. Structure annealed in 37 s, f = 39.3275. Structure annealed in 39 s, f = 32.0554. Structure annealed in 39 s, f = 39.4031. Structure annealed in 34 s, f = 40.1548. Structure annealed in 38 s, f = 27.6284. Structure annealed in 35 s, f = 38.4396. Structure annealed in 38 s, f = 35.6625. Structure annealed in 39 s, f = 40.0247. Structure annealed in 39 s, f = 48.1885. Structure annealed in 38 s, f = 40.5924. Structure annealed in 35 s, f = 29.3679. Structure annealed in 34 s, f = 25.7959. Structure annealed in 37 s, f = 45.3453. Structure annealed in 36 s, f = 30.6642. Structure annealed in 35 s, f = 50.7260. Structure annealed in 39 s, f = 40.7365. Structure annealed in 38 s, f = 27.6484. Structure annealed in 34 s, f = 30.9157. Structure annealed in 30 s, f = 36.6830. Structure annealed in 38 s, f = 35.5956. Structure annealed in 30 s, f = 26.5115. Structure annealed in 33 s, f = 26.2796. Structure annealed in 34 s, f = 28.4226. Structure annealed in 34 s, f = 26.7921. Structure annealed in 35 s, f = 62.7803. Structure annealed in 39 s, f = 34.7665. Structure annealed in 33 s, f = 28.1998. Structure annealed in 38 s, f = 30.3942. Structure annealed in 37 s, f = 30.6105. Structure annealed in 39 s, f = 36.2197. Structure annealed in 36 s, f = 46.8612. Structure annealed in 38 s, f = 29.9413. Structure annealed in 36 s, f = 29.6376. Structure annealed in 35 s, f = 33.4429. Structure annealed in 34 s, f = 49.6763. Structure annealed in 30 s, f = 77.0168. Structure annealed in 34 s, f = 29.5150. Structure annealed in 34 s, f = 30.3003. Structure annealed in 30 s, f = 26.7469. Structure annealed in 29 s, f = 38.1884. Structure annealed in 35 s, f = 27.2637. Structure annealed in 37 s, f = 28.6962. Structure annealed in 28 s, f = 27.5719. Structure annealed in 34 s, f = 51.4021. Structure annealed in 29 s, f = 28.5784. Structure annealed in 38 s, f = 28.5309. Structure annealed in 33 s, f = 26.9333. Structure annealed in 35 s, f = 27.1682. Structure annealed in 29 s, f = 40.8921. Structure annealed in 34 s, f = 40.2095. Structure annealed in 34 s, f = 27.3365. Structure annealed in 36 s, f = 36.8601. Structure annealed in 35 s, f = 27.7342. Structure annealed in 34 s, f = 30.8073. Structure annealed in 35 s, f = 43.7656. Structure annealed in 39 s, f = 41.1149. Structure annealed in 33 s, f = 35.8705. Structure annealed in 37 s, f = 27.6817. Structure annealed in 38 s, f = 27.6528. Structure annealed in 34 s, f = 27.8228. 100 structures finished in 902 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 25.80 90 0.0551 1.90 16 20.2 0.35 11 2.7137 26.64 2 26.28 92 0.0555 1.94 19 20.8 0.31 12 2.6807 26.06 3 26.51 88 0.0546 1.86 21 22.1 0.38 11 2.7980 26.29 4 26.66 100 0.0544 1.51 22 24.4 0.41 17 2.6603 23.41 5 26.75 98 0.0554 1.91 19 22.5 0.32 11 2.7149 26.80 6 26.79 94 0.0552 1.93 19 23.4 0.39 12 2.6641 26.62 7 26.93 99 0.0565 1.98 19 22.3 0.31 9 2.6018 25.88 8 27.10 105 0.0549 1.03 18 23.3 0.39 17 2.9145 24.80 9 27.17 97 0.0553 1.52 20 23.4 0.39 15 2.7101 25.21 10 27.26 92 0.0560 1.79 24 21.4 0.33 13 2.8311 27.00 11 27.34 100 0.0563 1.50 19 22.0 0.37 17 2.7168 24.61 12 27.57 99 0.0565 1.92 22 22.3 0.32 14 2.8265 26.63 13 27.63 85 0.0540 1.11 30 23.5 0.46 14 2.7691 26.14 14 27.65 89 0.0538 1.21 31 25.5 0.47 12 2.7022 26.76 15 27.65 102 0.0585 1.84 13 22.0 0.33 11 2.6305 25.74 16 27.68 98 0.0539 1.15 27 25.2 0.48 13 2.7339 26.67 17 27.71 92 0.0587 2.00 14 21.0 0.40 13 2.4591 21.96 18 27.73 95 0.0569 1.93 23 22.3 0.31 11 2.6390 26.56 19 27.82 94 0.0550 1.96 27 24.2 0.39 13 2.6292 20.64 20 27.85 97 0.0557 1.46 19 24.4 0.39 16 2.7512 25.14 Ave 27.19 95 0.0556 1.67 21 22.8 0.38 13 2.7073 25.48 +/- 0.56 5 0.0013 0.32 5 1.4 0.05 2 0.0953 1.67 Min 25.80 85 0.0538 1.03 13 20.2 0.31 9 2.4591 20.64 Max 27.85 105 0.0587 2.00 31 25.5 0.48 17 2.9145 27.00 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers.