___________________________________________________________________ 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, 3512 peaks, 3040 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 3040 0.000 0.002 0.050 0.010 1 0.030 2 3239 0.000 0.000 0.029 0.004 0 0.030 3 3239 0.000 0.001 0.297 0.038 0 0.450 Atom Residue Shift Median Deviation Peaks HG LEU 73 0.790 0.790 0.050 17 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 1932 1 -0.050 HG LEU 73 1 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, 1091 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1091 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, 156 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 156 0.002 0.002 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, 3512 peaks, 3040 assignments. 3512 of 3512 peaks, 3512 of 3512 assignments selected. Volume of 3512 peaks set. Calibration constant for peak list 1: 1.88E+07 Upper limit set for 3512 peaks. Distance bounds: -2.99 A: 440 12.5% 3.00-3.99 A: 1166 33.2% 4.00-4.99 A: 1348 38.4% 5.00-5.99 A: 558 15.9% 6.00- A: 0 0.0% All: 3512 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 1091 assignments. 1293 of 4805 peaks, 1293 of 4805 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, 156 assignments. 281 of 5086 peaks, 281 of 5086 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% 5086 of 5086 peaks, 5086 of 5086 assignments selected. 3787 upper limits added, 19/145 at lower/upper bound, average 4.16 A. Distance constraint file "znf42-in.upl" written, 3787 upper limits, 3787 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: 2001 Distance constraint file "znf42.upl" written, 2001 upper limits, 2001 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 2001 upper limits, 2001 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 38 s, f = 34.4318. Structure annealed in 35 s, f = 31.6091. Structure annealed in 34 s, f = 29.9083. Structure annealed in 38 s, f = 143.647. Structure annealed in 39 s, f = 47.4608. Structure annealed in 37 s, f = 30.7167. Structure annealed in 37 s, f = 32.1166. Structure annealed in 36 s, f = 57.8453. Structure annealed in 38 s, f = 28.2737. Structure annealed in 35 s, f = 29.7135. Structure annealed in 36 s, f = 27.8767. Structure annealed in 39 s, f = 29.4005. Structure annealed in 38 s, f = 34.1760. Structure annealed in 37 s, f = 59.5367. Structure annealed in 37 s, f = 30.7712. Structure annealed in 42 s, f = 80.3617. Structure annealed in 37 s, f = 47.4076. Structure annealed in 37 s, f = 32.7840. Structure annealed in 36 s, f = 32.9136. Structure annealed in 36 s, f = 28.6845. Structure annealed in 38 s, f = 27.9407. Structure annealed in 36 s, f = 32.3087. Structure annealed in 37 s, f = 37.6087. Structure annealed in 35 s, f = 36.7077. Structure annealed in 37 s, f = 45.7947. Structure annealed in 39 s, f = 30.7675. Structure annealed in 37 s, f = 53.6653. Structure annealed in 37 s, f = 34.6371. Structure annealed in 35 s, f = 48.0781. Structure annealed in 37 s, f = 199.641. Structure annealed in 35 s, f = 30.3548. Structure annealed in 35 s, f = 43.7954. Structure annealed in 37 s, f = 31.9891. Structure annealed in 36 s, f = 29.8394. Structure annealed in 38 s, f = 59.4381. Structure annealed in 36 s, f = 34.0210. Structure annealed in 37 s, f = 41.9628. Structure annealed in 38 s, f = 38.0731. Structure annealed in 37 s, f = 51.1583. Structure annealed in 36 s, f = 141.719. Structure annealed in 35 s, f = 32.3815. Structure annealed in 35 s, f = 44.4635. Structure annealed in 36 s, f = 45.1594. Structure annealed in 37 s, f = 33.0663. Structure annealed in 36 s, f = 33.6208. Structure annealed in 38 s, f = 33.5735. Structure annealed in 35 s, f = 34.8197. Structure annealed in 35 s, f = 29.4307. Structure annealed in 34 s, f = 28.9044. Structure annealed in 37 s, f = 27.8755. Structure annealed in 37 s, f = 33.0652. Structure annealed in 35 s, f = 42.3273. Structure annealed in 35 s, f = 31.2940. Structure annealed in 37 s, f = 58.5165. Structure annealed in 36 s, f = 36.6779. Structure annealed in 36 s, f = 29.1810. Structure annealed in 38 s, f = 112.148. Structure annealed in 37 s, f = 33.3965. Structure annealed in 36 s, f = 34.5441. Structure annealed in 40 s, f = 57.4009. Structure annealed in 35 s, f = 52.9162. Structure annealed in 35 s, f = 45.6195. Structure annealed in 39 s, f = 38.3545. Structure annealed in 36 s, f = 65.9065. Structure annealed in 34 s, f = 38.5001. Structure annealed in 40 s, f = 33.2490. Structure annealed in 35 s, f = 30.4810. Structure annealed in 32 s, f = 39.8117. Structure annealed in 39 s, f = 30.5583. Structure annealed in 36 s, f = 31.2875. Structure annealed in 38 s, f = 29.0954. Structure annealed in 36 s, f = 30.4722. Structure annealed in 35 s, f = 31.2516. Structure annealed in 37 s, f = 31.9633. Structure annealed in 37 s, f = 36.2810. Structure annealed in 36 s, f = 27.8551. Structure annealed in 36 s, f = 32.8917. Structure annealed in 35 s, f = 40.5862. Structure annealed in 35 s, f = 33.7763. Structure annealed in 34 s, f = 35.4583. Structure annealed in 34 s, f = 46.2557. Structure annealed in 35 s, f = 42.3929. Structure annealed in 36 s, f = 37.2473. Structure annealed in 36 s, f = 28.9290. Structure annealed in 35 s, f = 29.8006. Structure annealed in 36 s, f = 31.6073. Structure annealed in 36 s, f = 36.5070. Structure annealed in 30 s, f = 29.4843. Structure annealed in 40 s, f = 41.0089. Structure annealed in 39 s, f = 38.3440. Structure annealed in 40 s, f = 34.6195. Structure annealed in 36 s, f = 33.0442. Structure annealed in 38 s, f = 53.2393. Structure annealed in 36 s, f = 48.8443. Structure annealed in 37 s, f = 29.4936. Structure annealed in 36 s, f = 42.5862. Structure annealed in 36 s, f = 31.6284. Structure annealed in 39 s, f = 35.0813. Structure annealed in 36 s, f = 29.7911. Structure annealed in 37 s, f = 34.2985. 100 structures finished in 924 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 27.86 107 0.0549 1.96 18 21.2 0.31 12 2.7780 28.51 2 27.88 104 0.0551 1.94 15 21.4 0.32 12 2.7643 28.00 3 27.88 105 0.0558 1.98 14 20.1 0.32 13 2.6788 26.09 4 27.94 102 0.0557 1.96 17 21.4 0.30 13 2.6909 27.97 5 28.27 107 0.0554 1.94 16 22.3 0.32 12 2.6946 26.86 6 28.68 100 0.0558 2.03 19 21.2 0.35 12 2.7251 26.23 7 28.90 97 0.0558 2.03 18 21.1 0.33 15 2.8449 25.79 8 28.93 108 0.0561 1.93 17 21.8 0.32 12 2.7299 26.58 9 29.10 110 0.0567 1.91 19 21.4 0.31 12 2.7501 28.72 10 29.18 101 0.0560 1.91 20 21.7 0.43 13 2.7783 28.90 11 29.40 108 0.0561 1.93 20 22.6 0.30 12 2.8950 28.47 12 29.43 101 0.0552 1.90 25 23.4 0.43 13 2.8070 28.54 13 29.48 119 0.0572 1.91 18 21.7 0.31 14 2.7892 28.87 14 29.49 107 0.0563 1.93 19 22.5 0.34 13 2.8568 28.63 15 29.71 113 0.0566 1.98 20 22.8 0.32 14 2.7536 26.72 16 29.79 110 0.0568 1.92 20 22.6 0.32 14 2.8080 27.69 17 29.80 108 0.0561 1.98 22 23.7 0.44 12 2.7854 28.01 18 29.84 108 0.0559 1.97 21 24.3 0.37 15 2.8320 27.68 19 29.91 95 0.0577 1.90 16 20.8 0.31 12 2.9561 28.78 20 30.35 109 0.0550 1.38 20 23.6 0.43 16 3.2691 27.13 Ave 29.09 106 0.0560 1.92 19 22.1 0.34 13 2.8094 27.71 +/- 0.76 5 0.0007 0.13 2 1.1 0.05 1 0.1252 0.99 Min 27.86 95 0.0549 1.38 14 20.1 0.30 12 2.6788 25.79 Max 30.35 119 0.0577 2.03 25 24.3 0.44 16 3.2691 28.90 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers.