___________________________________________________________________ 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, 3513 peaks, 3239 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 3239 0.000 0.001 0.698 0.030 20 0.030 2 3239 0.000 0.000 0.361 0.009 2 0.030 3 3239 0.000 0.001 0.297 0.038 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 73 0.972 0.972 0.698 37 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 236 1 -0.182 HB3 LEU 73 237 1 -0.691 HB3 LEU 73 241 1 -0.182 HB3 LEU 73 242 1 -0.691 HB3 LEU 73 1781 1 0.329 HB3 LEU 73 1901 1 -0.203 HB3 LEU 73 1902 2 0.285 HB3 LEU 73 1918 1 -0.220 HB3 LEU 73 1931 1 -0.172 HB3 LEU 73 1932 1 -0.232 HB3 LEU 73 2554 1 0.143 HB3 LEU 73 2561 1 0.143 HB3 LEU 73 2564 1 -0.041 HB3 LEU 73 2636 1 -0.189 HB3 LEU 73 2680 1 -0.229 HB3 LEU 73 2681 1 -0.041 HB3 LEU 73 2962 1 -0.231 HB3 LEU 73 2963 1 -0.698 HB3 LEU 73 2968 1 -0.231 HB3 LEU 73 2969 1 -0.698 HB3 LEU 73 3169 2 0.361 HB3 LEU 73 3646 1 -0.083 HB3 LEU 73 22 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, 1153 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1153 0.002 0.001 0.698 0.025 5 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 HB3 LEU 73 0.972 0.916 0.698 8 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 754 1 -0.181 HB3 LEU 73 992 1 0.142 HB3 LEU 73 1002 1 -0.698 HB3 LEU 73 1003 1 -0.206 HB3 LEU 73 1004 1 -0.083 HB3 LEU 73 5 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, 221 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 221 0.004 0.003 0.030 0.013 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, 3513 peaks, 3239 assignments. 3513 of 3513 peaks, 3513 of 3513 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 1: 1.87E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 441 12.6% 3.00-3.99 A: 1166 33.2% 4.00-4.99 A: 1348 38.4% 5.00-5.99 A: 557 15.9% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 1153 assignments. 1293 of 4806 peaks, 1293 of 4806 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, 221 assignments. 281 of 5087 peaks, 281 of 5087 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% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 4113 upper limits added, 19/154 at lower/upper bound, average 4.19 A. Distance constraint file "znf42-in.upl" written, 4113 upper limits, 4113 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 3.92 4.11 6.06 Upper HB2 TRP 72 - HZ3 TRP 72 4.20 4.82 6.44 Number of modified constraints: 2253 Distance constraint file "znf42.upl" written, 2253 upper limits, 2253 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 2253 upper limits, 2253 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 42 s, f = 28.9725. Structure annealed in 44 s, f = 28.0405. Structure annealed in 41 s, f = 36.4974. Structure annealed in 43 s, f = 27.4004. Structure annealed in 43 s, f = 28.6759. Structure annealed in 43 s, f = 29.1978. Structure annealed in 41 s, f = 25.7884. Structure annealed in 42 s, f = 28.3486. Structure annealed in 43 s, f = 24.4223. Structure annealed in 47 s, f = 46.6217. Structure annealed in 42 s, f = 25.8583. Structure annealed in 41 s, f = 32.2066. Structure annealed in 44 s, f = 46.4956. Structure annealed in 44 s, f = 26.9186. Structure annealed in 43 s, f = 41.3287. Structure annealed in 42 s, f = 28.1020. Structure annealed in 41 s, f = 41.6715. Structure annealed in 43 s, f = 26.4163. Structure annealed in 42 s, f = 25.7370. Structure annealed in 43 s, f = 46.5570. Structure annealed in 43 s, f = 54.4650. Structure annealed in 43 s, f = 25.0839. Structure annealed in 44 s, f = 36.4507. Structure annealed in 44 s, f = 29.0312. Structure annealed in 42 s, f = 31.0297. Structure annealed in 44 s, f = 31.1719. Structure annealed in 44 s, f = 59.0502. Structure annealed in 43 s, f = 27.0286. Structure annealed in 41 s, f = 26.1156. Structure annealed in 42 s, f = 27.5274. Structure annealed in 41 s, f = 51.0108. Structure annealed in 44 s, f = 65.3220. Structure annealed in 42 s, f = 25.4279. Structure annealed in 44 s, f = 47.3277. Structure annealed in 43 s, f = 45.2634. Structure annealed in 43 s, f = 24.6604. Structure annealed in 44 s, f = 53.9311. Structure annealed in 41 s, f = 28.8505. Structure annealed in 41 s, f = 40.4190. Structure annealed in 43 s, f = 30.2277. Structure annealed in 42 s, f = 71.8692. Structure annealed in 41 s, f = 32.6815. Structure annealed in 43 s, f = 40.2805. Structure annealed in 39 s, f = 27.0359. Structure annealed in 42 s, f = 30.6754. Structure annealed in 43 s, f = 26.2254. Structure annealed in 41 s, f = 27.8093. Structure annealed in 43 s, f = 32.1066. Structure annealed in 43 s, f = 30.4784. Structure annealed in 41 s, f = 36.6112. Structure annealed in 43 s, f = 25.2359. Structure annealed in 44 s, f = 42.6868. Structure annealed in 42 s, f = 27.4663. Structure annealed in 42 s, f = 30.6952. Structure annealed in 42 s, f = 46.6206. Structure annealed in 43 s, f = 29.1529. Structure annealed in 41 s, f = 44.1474. Structure annealed in 42 s, f = 36.7670. Structure annealed in 43 s, f = 26.0401. Structure annealed in 42 s, f = 53.7813. Structure annealed in 41 s, f = 26.3211. Structure annealed in 43 s, f = 26.3131. Structure annealed in 41 s, f = 35.1474. Structure annealed in 41 s, f = 46.6487. Structure annealed in 43 s, f = 44.7865. Structure annealed in 41 s, f = 32.6812. Structure annealed in 44 s, f = 30.2009. Structure annealed in 43 s, f = 42.4006. Structure annealed in 43 s, f = 26.7137. Structure annealed in 42 s, f = 26.9240. Structure annealed in 43 s, f = 28.5404. Structure annealed in 41 s, f = 47.4146. Structure annealed in 43 s, f = 38.2163. Structure annealed in 42 s, f = 25.9207. Structure annealed in 43 s, f = 42.0610. Structure annealed in 42 s, f = 29.4477. Structure annealed in 44 s, f = 71.8698. Structure annealed in 41 s, f = 39.1070. Structure annealed in 42 s, f = 26.5445. Structure annealed in 43 s, f = 32.0845. Structure annealed in 41 s, f = 32.2297. Structure annealed in 44 s, f = 26.7630. Structure annealed in 44 s, f = 53.8414. Structure annealed in 43 s, f = 29.0492. Structure annealed in 43 s, f = 40.0467. Structure annealed in 43 s, f = 28.9578. Structure annealed in 43 s, f = 48.4154. Structure annealed in 42 s, f = 26.7419. Structure annealed in 43 s, f = 85.7447. Structure annealed in 44 s, f = 43.5683. Structure annealed in 42 s, f = 30.9821. Structure annealed in 42 s, f = 38.2176. Structure annealed in 43 s, f = 64.1808. Structure annealed in 41 s, f = 39.4994. Structure annealed in 43 s, f = 28.9687. Structure annealed in 43 s, f = 26.4406. Structure annealed in 42 s, f = 28.0477. Structure annealed in 44 s, f = 33.0816. Structure annealed in 43 s, f = 207.357. Structure annealed in 42 s, f = 29.9256. 100 structures finished in 1075 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 24.42 97 0.0466 0.70 13 22.9 0.32 11 2.3855 20.78 2 24.66 99 0.0472 0.79 13 22.5 0.32 11 2.4272 21.18 3 25.08 108 0.0472 0.70 15 23.4 0.33 11 2.4288 20.48 4 25.24 95 0.0468 0.75 15 23.1 0.34 10 2.6346 19.66 5 25.43 99 0.0480 0.71 13 22.6 0.32 10 2.4155 20.75 6 25.74 107 0.0483 0.70 14 22.7 0.33 11 2.4278 20.77 7 25.79 100 0.0466 0.72 20 24.3 0.37 10 2.6392 19.14 8 25.86 106 0.0470 0.71 18 24.2 0.36 10 2.6584 19.68 9 25.92 94 0.0466 0.77 17 24.1 0.35 12 2.8111 21.50 10 26.04 95 0.0461 0.69 18 26.0 0.35 13 2.8037 21.45 11 26.12 111 0.0478 0.70 17 25.2 0.34 10 2.4110 20.83 12 26.23 107 0.0483 0.70 16 24.3 0.33 10 2.4027 20.59 13 26.31 106 0.0471 0.76 18 25.4 0.37 12 2.6777 19.53 14 26.32 107 0.0475 0.71 20 26.9 0.33 11 2.4313 20.49 15 26.42 111 0.0478 0.75 18 23.4 0.37 11 2.6726 19.63 16 26.44 105 0.0479 0.71 18 23.7 0.37 10 2.6713 19.43 17 26.54 105 0.0489 0.77 14 23.3 0.33 11 2.4619 21.04 18 26.71 107 0.0475 0.67 21 25.0 0.36 10 2.6556 19.58 19 26.74 109 0.0472 0.71 26 27.3 0.40 11 2.4510 20.40 20 26.76 106 0.0481 0.71 18 24.8 0.35 10 2.6413 19.70 Ave 25.94 104 0.0474 0.72 17 24.3 0.35 11 2.5554 20.33 +/- 0.66 5 0.0007 0.03 3 1.3 0.02 1 0.1391 0.71 Min 24.42 94 0.0461 0.67 13 22.5 0.32 10 2.3855 19.14 Max 26.76 111 0.0489 0.79 26 27.3 0.40 13 2.8111 21.50 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers.