___________________________________________________________________ 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. ------------------------------------------------------------ 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, 3506 peaks, 3246 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 3246 0.000 0.001 0.698 0.030 19 0.030 2 3246 0.000 0.000 0.361 0.007 1 0.030 3 3246 0.000 0.000 0.297 0.037 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 73 0.972 0.866 0.698 34 HB3 LEU 373 0.972 1.152 0.361 2 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 236 1 -0.182 HB3 LEU 73 241 1 -0.182 HB3 LEU 73 242 1 -0.691 HB3 LEU 73 1777 1 -0.688 HB3 LEU 73 1781 1 0.329 HB3 LEU 73 1901 1 -0.203 HB3 LEU 73 1918 1 -0.202 HB3 LEU 73 1931 1 -0.172 HB3 LEU 73 1932 1 -0.252 HB3 LEU 73 2680 1 -0.225 HB3 LEU 73 2681 1 -0.041 HB3 LEU 73 2695 1 -0.225 HB3 LEU 73 2697 1 -0.225 HB3 LEU 73 2948 1 -0.231 HB3 LEU 73 2954 1 -0.231 HB3 LEU 73 2955 1 -0.691 HB3 LEU 73 2962 1 -0.231 HB3 LEU 73 2963 1 -0.698 HB3 LEU 73 2974 1 -0.271 HB3 LEU 73 3169 2 0.361 HB3 LEU 373 20 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, 1161 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1161 0.002 0.002 0.206 0.013 2 0.030 2 1161 0.000 0.000 0.029 0.002 0 0.030 3 1161 0.000 0.000 0.234 0.027 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 73 0.972 0.924 0.206 4 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 1003 1 -0.206 HB3 LEU 73 1004 1 -0.083 HB3 LEU 73 2 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, 238 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 238 0.004 0.005 0.030 0.013 0 0.030 2 238 0.000 0.000 0.000 0.000 0 0.030 3 238 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. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 155 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 155 0.000 -0.001 0.029 0.016 0 0.030 2 155 0.000 0.000 0.014 0.005 0 0.030 3 155 0.000 -0.005 0.297 0.036 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, 3506 peaks, 3246 assignments. 3506 of 3506 peaks, 3506 of 3506 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 1: 1.88E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 438 12.5% 3.00-3.99 A: 1164 33.2% 4.00-4.99 A: 1347 38.4% 5.00-5.99 A: 557 15.9% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 1161 assignments. 1293 of 4799 peaks, 1293 of 4799 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, 238 assignments. 281 of 5080 peaks, 281 of 5080 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: 87 31.0% 4.00-4.99 A: 160 56.9% 5.00-5.99 A: 7 2.5% 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, 155 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 7.01E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 80 35.6% 4.00-4.99 A: 140 62.2% 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. 4300 upper limits added, 19/155 at lower/upper bound, average 4.19 A. Distance constraint file "znf42-in.upl" written, 4300 upper limits, 4300 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 HB3 TRP 72 - HZ3 TRP 72 4.32 4.82 6.44 Number of modified constraints: 2417 Distance constraint file "znf42.upl" written, 2417 upper limits, 2417 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 2417 upper limits, 2417 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 52 s, f = 20.1055. Structure annealed in 47 s, f = 21.6477. Structure annealed in 47 s, f = 27.1875. Structure annealed in 51 s, f = 27.9246. Structure annealed in 47 s, f = 41.6651. Structure annealed in 49 s, f = 25.1283. Structure annealed in 51 s, f = 19.2355. Structure annealed in 51 s, f = 26.8958. Structure annealed in 47 s, f = 19.7260. Structure annealed in 46 s, f = 24.3111. Structure annealed in 49 s, f = 39.6162. Structure annealed in 47 s, f = 25.3207. Structure annealed in 37 s, f = 22.7383. Structure annealed in 44 s, f = 53.2706. Structure annealed in 45 s, f = 20.4561. Structure annealed in 47 s, f = 23.8969. Structure annealed in 52 s, f = 28.4876. Structure annealed in 45 s, f = 21.8730. Structure annealed in 47 s, f = 22.5903. Structure annealed in 48 s, f = 24.8497. Structure annealed in 44 s, f = 20.2901. Structure annealed in 46 s, f = 26.6921. Structure annealed in 47 s, f = 49.8772. Structure annealed in 48 s, f = 21.1828. Structure annealed in 48 s, f = 26.7527. Structure annealed in 51 s, f = 20.1551. Structure annealed in 53 s, f = 191.574. Structure annealed in 50 s, f = 22.3428. Structure annealed in 46 s, f = 41.4225. Structure annealed in 51 s, f = 20.8944. Structure annealed in 51 s, f = 21.7505. Structure annealed in 48 s, f = 21.8188. Structure annealed in 48 s, f = 21.2103. Structure annealed in 47 s, f = 18.9391. Structure annealed in 47 s, f = 19.5880. Structure annealed in 47 s, f = 23.6739. Structure annealed in 46 s, f = 25.6032. Structure annealed in 47 s, f = 21.9673. Structure annealed in 46 s, f = 20.1181. Structure annealed in 48 s, f = 20.0408. Structure annealed in 51 s, f = 20.4111. Structure annealed in 51 s, f = 23.2135. Structure annealed in 47 s, f = 40.5468. Structure annealed in 47 s, f = 50.1365. Structure annealed in 50 s, f = 23.7172. Structure annealed in 48 s, f = 24.5983. Structure annealed in 51 s, f = 31.3592. Structure annealed in 46 s, f = 22.8254. Structure annealed in 51 s, f = 20.2984. Structure annealed in 45 s, f = 21.3690. Structure annealed in 53 s, f = 21.0204. Structure annealed in 51 s, f = 24.5004. Structure annealed in 51 s, f = 20.4529. Structure annealed in 47 s, f = 19.3843. Structure annealed in 52 s, f = 27.1855. Structure annealed in 51 s, f = 36.0718. Structure annealed in 51 s, f = 21.6421. Structure annealed in 45 s, f = 20.3356. Structure annealed in 48 s, f = 34.4510. Structure annealed in 45 s, f = 31.8019. Structure annealed in 50 s, f = 19.5860. Structure annealed in 47 s, f = 21.3351. Structure annealed in 48 s, f = 83.7933. Structure annealed in 46 s, f = 67.3724. Structure annealed in 48 s, f = 23.9568. Structure annealed in 52 s, f = 21.7844. Structure annealed in 45 s, f = 20.8652. Structure annealed in 45 s, f = 20.8338. Structure annealed in 43 s, f = 23.2058. Structure annealed in 48 s, f = 20.3025. Structure annealed in 45 s, f = 19.9757. Structure annealed in 45 s, f = 39.4143. Structure annealed in 45 s, f = 25.0843. Structure annealed in 48 s, f = 25.4484. Structure annealed in 45 s, f = 21.0548. Structure annealed in 46 s, f = 19.6955. Structure annealed in 46 s, f = 30.2970. Structure annealed in 47 s, f = 26.0449. Structure annealed in 50 s, f = 297.439. Structure annealed in 51 s, f = 18.8849. Structure annealed in 47 s, f = 112.804. Structure annealed in 51 s, f = 18.5932. Structure annealed in 49 s, f = 49.2712. Structure annealed in 45 s, f = 22.5765. Structure annealed in 50 s, f = 21.5529. Structure annealed in 46 s, f = 24.5096. Structure annealed in 51 s, f = 35.2886. Structure annealed in 51 s, f = 20.8964. Structure annealed in 48 s, f = 38.9825. Structure annealed in 47 s, f = 27.0368. Structure annealed in 51 s, f = 25.5864. Structure annealed in 49 s, f = 20.5810. Structure annealed in 49 s, f = 19.6437. Structure annealed in 50 s, f = 26.2647. Structure annealed in 46 s, f = 49.5352. Structure annealed in 46 s, f = 41.2616. Structure annealed in 44 s, f = 22.4597. Structure annealed in 45 s, f = 37.8651. Structure annealed in 42 s, f = 19.3833. Structure annealed in 42 s, f = 23.5604. 100 structures finished in 2369 s (23 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 18.59 101 0.0395 0.73 10 19.1 0.26 5 1.7779 19.02 2 18.89 98 0.0400 0.80 10 19.8 0.26 6 1.7664 18.11 3 18.94 98 0.0400 0.81 10 19.3 0.25 6 1.8108 18.52 4 19.24 105 0.0395 0.75 12 21.4 0.39 6 1.7969 18.83 5 19.38 98 0.0404 0.77 7 20.0 0.27 7 1.8129 18.74 6 19.38 103 0.0398 0.72 10 22.1 0.28 6 1.8103 18.95 7 19.59 105 0.0400 0.75 11 21.8 0.28 6 1.7639 18.69 8 19.59 99 0.0407 0.80 11 19.9 0.27 7 1.8593 18.47 9 19.64 98 0.0407 0.72 12 20.1 0.25 5 1.7508 18.97 10 19.70 103 0.0413 0.74 8 18.8 0.23 5 1.7133 18.75 11 19.73 101 0.0396 0.73 11 22.2 0.36 7 1.8964 18.99 12 19.98 102 0.0413 0.76 10 19.8 0.26 7 1.8230 18.45 13 20.04 104 0.0408 0.78 10 20.6 0.27 7 1.8673 18.33 14 20.11 104 0.0398 0.73 15 22.8 0.36 6 1.8148 18.82 15 20.12 104 0.0406 0.72 10 21.2 0.29 7 1.8774 19.00 16 20.16 107 0.0409 0.73 11 21.2 0.27 7 1.8481 18.46 17 20.29 103 0.0409 0.72 13 21.5 0.26 5 1.8359 18.74 18 20.30 108 0.0408 0.79 12 22.3 0.28 6 1.8116 18.63 19 20.30 108 0.0408 0.80 11 22.3 0.27 8 1.8595 18.47 20 20.34 102 0.0410 0.72 15 21.1 0.26 6 1.7572 17.96 Ave 19.71 103 0.0404 0.75 11 20.9 0.28 6 1.8127 18.65 +/- 0.51 3 0.0006 0.03 2 1.2 0.04 1 0.0465 0.29 Min 18.59 98 0.0395 0.72 7 18.8 0.23 5 1.7133 17.96 Max 20.34 108 0.0413 0.81 15 22.8 0.39 8 1.8964 19.02 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 139 12 1 0 2 136 14 0 2 (ARG 408, SER 411) 3 135 16 0 1 (SER 411) 4 136 12 3 1 (GLN 407) 5 135 13 2 2 (LEU 373, SER 411) 6 136 14 1 1 (SER 411) 7 130 20 1 1 (ASP 337) 8 134 16 1 1 (SER 411) 9 137 15 0 0 10 135 16 0 1 (ARG 424) 11 138 12 2 0 12 133 15 3 1 (SER 411) 13 133 16 2 1 (SER 411) 14 132 17 0 3 (LEU 373, GLN 407, SER 411) 15 136 13 1 2 (GLU 125, LEU 396) 16 132 16 2 2 (LEU 396, SER 411) 17 134 15 1 2 (GLU 125, SER 411) 18 137 11 3 1 (SER 36) 19 138 13 1 0 20 130 22 0 0 all 88.7% 9.8% 0.8% 0.7% Postscript file "znf42.rama" written.