___________________________________________________________________ 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, 2866 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 2866 0.000 0.001 0.698 0.029 18 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 0.931 0.698 33 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 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 19 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, 914 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 914 0.002 0.002 0.083 0.012 1 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 0.960 0.083 3 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 1004 1 -0.083 HB3 LEU 73 1 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, 194 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 194 0.004 0.005 0.030 0.012 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, 150 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 150 -0.001 -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, 2866 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, 914 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, 194 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, 150 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. 3696 upper limits added, 18/124 at lower/upper bound, average 4.18 A. Distance constraint file "znf42-in.upl" written, 3696 upper limits, 3696 assignments. Too restrictive distance constraints: limit dmin dmax Upper HB3 TRP 72 - HZ3 TRP 72 4.32 4.82 6.44 Number of modified constraints: 2073 Distance constraint file "znf42.upl" written, 2073 upper limits, 2073 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 2073 upper limits, 2073 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 48 s, f = 17.2840. Structure annealed in 47 s, f = 13.5139. Structure annealed in 46 s, f = 15.1146. Structure annealed in 48 s, f = 13.9563. Structure annealed in 48 s, f = 22.9161. Structure annealed in 49 s, f = 16.4194. Structure annealed in 49 s, f = 15.8368. Structure annealed in 50 s, f = 15.0701. Structure annealed in 48 s, f = 14.3691. Structure annealed in 47 s, f = 13.3002. Structure annealed in 47 s, f = 14.1404. Structure annealed in 49 s, f = 19.8924. Structure annealed in 46 s, f = 12.9244. Structure annealed in 48 s, f = 14.7150. Structure annealed in 47 s, f = 13.1678. Structure annealed in 48 s, f = 14.4742. Structure annealed in 48 s, f = 17.9450. Structure annealed in 49 s, f = 39.1376. Structure annealed in 48 s, f = 19.9410. Structure annealed in 48 s, f = 13.1145. Structure annealed in 49 s, f = 30.5616. Structure annealed in 50 s, f = 18.5108. Structure annealed in 43 s, f = 20.3609. Structure annealed in 47 s, f = 14.1656. Structure annealed in 48 s, f = 14.6339. Structure annealed in 49 s, f = 16.6838. Structure annealed in 47 s, f = 14.9230. Structure annealed in 48 s, f = 44.6388. Structure annealed in 42 s, f = 18.4966. Structure annealed in 48 s, f = 50.5799. Structure annealed in 47 s, f = 31.6950. Structure annealed in 47 s, f = 15.7273. Structure annealed in 48 s, f = 12.9842. Structure annealed in 47 s, f = 14.5269. Structure annealed in 44 s, f = 13.3295. Structure annealed in 48 s, f = 12.9525. Structure annealed in 48 s, f = 25.1291. Structure annealed in 48 s, f = 18.3883. Structure annealed in 46 s, f = 17.9592. Structure annealed in 48 s, f = 39.4080. Structure annealed in 48 s, f = 14.4110. Structure annealed in 48 s, f = 17.3598. Structure annealed in 48 s, f = 17.3217. Structure annealed in 48 s, f = 18.4669. Structure annealed in 49 s, f = 13.8205. Structure annealed in 48 s, f = 19.3044. Structure annealed in 49 s, f = 14.9001. Structure annealed in 51 s, f = 271.541. Structure annealed in 49 s, f = 17.0402. Structure annealed in 42 s, f = 37.0138. Structure annealed in 49 s, f = 15.4221. Structure annealed in 47 s, f = 14.8725. Structure annealed in 48 s, f = 23.4753. Structure annealed in 48 s, f = 15.3179. Structure annealed in 45 s, f = 16.4878. Structure annealed in 41 s, f = 17.4286. Structure annealed in 48 s, f = 16.0767. Structure annealed in 48 s, f = 13.0637. Structure annealed in 45 s, f = 17.3094. Structure annealed in 49 s, f = 16.0383. Structure annealed in 48 s, f = 13.6314. Structure annealed in 48 s, f = 17.8318. Structure annealed in 48 s, f = 13.7025. Structure annealed in 48 s, f = 20.6809. Structure annealed in 47 s, f = 15.0139. Structure annealed in 49 s, f = 41.7795. Structure annealed in 48 s, f = 15.8259. Structure annealed in 48 s, f = 22.9354. Structure annealed in 48 s, f = 15.7450. Structure annealed in 49 s, f = 15.6311. Structure annealed in 46 s, f = 17.1289. Structure annealed in 48 s, f = 12.4291. Structure annealed in 48 s, f = 12.8792. Structure annealed in 50 s, f = 201.793. Structure annealed in 48 s, f = 30.0179. Structure annealed in 48 s, f = 55.9886. Structure annealed in 47 s, f = 14.1999. Structure annealed in 45 s, f = 14.4372. Structure annealed in 49 s, f = 17.7082. Structure annealed in 48 s, f = 29.5559. Structure annealed in 48 s, f = 15.1695. Structure annealed in 48 s, f = 18.4678. Structure annealed in 48 s, f = 17.1844. Structure annealed in 49 s, f = 18.6908. Structure annealed in 48 s, f = 17.3228. Structure annealed in 48 s, f = 42.0961. Structure annealed in 46 s, f = 15.3878. Structure annealed in 48 s, f = 37.3852. Structure annealed in 48 s, f = 16.6915. Structure annealed in 44 s, f = 45.9029. Structure annealed in 47 s, f = 14.2984. Structure annealed in 45 s, f = 15.6895. Structure annealed in 46 s, f = 31.1182. Structure annealed in 47 s, f = 44.9927. Structure annealed in 48 s, f = 14.3684. Structure annealed in 48 s, f = 17.0068. Structure annealed in 47 s, f = 18.3417. Structure annealed in 48 s, f = 20.1436. Structure annealed in 44 s, f = 14.0173. Structure annealed in 47 s, f = 13.1205. 100 structures finished in 1205 s (12 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.43 49 0.0330 0.71 4 16.3 0.28 5 1.6787 18.86 2 12.88 58 0.0337 0.71 4 16.9 0.26 5 1.6751 18.74 3 12.92 59 0.0333 0.70 3 17.8 0.28 5 1.6744 18.85 4 12.95 55 0.0332 0.69 6 18.0 0.25 6 1.7211 18.22 5 12.98 60 0.0333 0.70 6 18.1 0.26 4 1.6004 17.86 6 13.06 57 0.0337 0.68 4 17.7 0.23 3 1.6385 18.20 7 13.11 59 0.0332 0.69 6 18.6 0.26 5 1.5725 17.61 8 13.12 63 0.0341 0.69 6 17.5 0.23 5 1.6202 18.15 9 13.17 60 0.0335 0.69 4 18.7 0.24 5 1.6310 18.26 10 13.30 61 0.0336 0.72 9 18.1 0.25 6 1.6046 18.87 11 13.33 68 0.0340 0.71 5 18.6 0.25 5 1.6453 18.07 12 13.51 57 0.0342 0.72 6 18.1 0.28 5 1.6568 17.78 13 13.63 66 0.0344 0.72 6 18.5 0.30 7 1.6456 17.88 14 13.70 62 0.0340 0.68 9 19.4 0.26 5 1.6180 17.68 15 13.82 66 0.0346 0.70 5 19.0 0.26 5 1.6709 17.92 16 13.96 61 0.0355 0.72 6 17.4 0.31 5 1.5978 18.64 17 14.02 63 0.0351 0.70 8 18.1 0.27 6 1.6757 18.19 18 14.14 61 0.0341 0.70 11 21.0 0.26 4 1.6775 17.90 19 14.17 55 0.0339 0.70 12 19.8 0.37 5 1.5698 17.74 20 14.20 66 0.0347 0.68 10 19.4 0.25 4 1.6065 18.05 Ave 13.42 60 0.0340 0.70 7 18.3 0.27 5 1.6390 18.17 +/- 0.50 4 0.0006 0.01 2 1.0 0.03 1 0.0391 0.40 Min 12.43 49 0.0330 0.68 3 16.3 0.23 3 1.5698 17.61 Max 14.20 68 0.0355 0.72 12 21.0 0.37 7 1.7211 18.87 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 ------ --- --- --- --- 1 135 12 3 2 (ASP 37, SER 411) 2 136 15 1 0 3 140 11 1 0 4 134 15 0 3 (ASP 37, GLU 125, SER 411) 5 139 11 1 1 (ARG 424) 6 140 9 3 0 7 137 13 2 0 8 136 13 3 0 9 137 14 1 0 10 141 9 1 1 (SER 411) 11 133 15 0 4 (ASP 37, ASP 337, GLN 407, SER 411) 12 140 11 0 1 (ASP 37) 13 138 12 1 1 (LEU 396) 14 137 14 1 0 15 132 16 1 3 (LEU 373, LEU 396, SER 411) 16 140 8 2 2 (ASP 37, ARG 408) 17 137 12 0 3 (LEU 396, GLN 407, SER 411) 18 140 11 0 1 (SER 411) 19 137 12 1 2 (GLU 125, SER 411) 20 136 12 3 1 (ASP 37) all 90.3% 8.1% 0.8% 0.8% Postscript file "znf42.rama" written.