___________________________________________________________________ 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 ======================= Check ======================== ------------------------------------------------------------ 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 : n15no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 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 99 0.000 0.000 0.008 0.001 0 0.030 2 1287 0.000 0.000 0.002 0.000 0 0.030 3 1287 0.000 0.000 0.006 0.001 0 0.300 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 : c13no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1018 0.000 0.000 0.015 0.001 0 0.030 2 3513 0.000 0.000 0.005 0.000 0 0.030 3 3513 0.000 0.000 0.222 0.014 0 0.300 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, 17 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 17 0.000 0.000 0.001 0.000 0 0.030 2 280 0.000 0.000 0.000 0.000 0 0.030 3 280 0.000 0.000 0.000 0.000 0 0.300 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, 26 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 26 0.002 -0.003 0.029 0.015 0 0.030 2 222 0.000 0.000 0.012 0.005 0 0.030 3 222 0.000 -3.364 41.526 11.815 18 0.300 Atom Residue Shift Median Deviation Peaks CD1 TYR 52 132.565 91.104 41.461 9 CE1 TYR 52 118.070 76.544 41.526 9 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 8329 3 -41.526 CE1 TYR 52 8330 3 -41.526 CE1 TYR 52 8331 3 -41.526 CE1 TYR 52 8332 3 -41.526 CE1 TYR 52 8333 3 -41.526 CE1 TYR 52 8334 3 -41.526 CE1 TYR 52 8335 3 -41.526 CE1 TYR 52 8336 3 -41.526 CE1 TYR 52 8337 3 -41.526 CE1 TYR 52 8338 3 -41.461 CD1 TYR 52 8339 3 -41.461 CD1 TYR 52 8340 3 -41.461 CD1 TYR 52 8341 3 -41.461 CD1 TYR 52 8342 3 -41.461 CD1 TYR 52 8343 3 -41.461 CD1 TYR 52 8344 3 -41.461 CD1 TYR 52 8345 3 -41.461 CD1 TYR 52 8346 3 -41.461 CD1 TYR 52 18 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 38: 32.81 26.98 5.82 0.981 0.019 trans PRO 40: 32.29 27.95 4.34 1.000 0.000 trans PRO 58: 33.13 27.95 5.18 0.998 0.002 trans PRO 75: 32.40 27.63 4.76 0.999 0.001 trans PRO 97: 31.19 28.28 2.91 1.000 0.000 trans PRO 98: 32.61 28.20 4.41 1.000 0.000 trans PRO 109: 32.18 28.28 3.91 1.000 0.000 trans PRO 112: 32.80 28.60 4.20 1.000 0.000 trans PRO 126: 32.16 27.63 4.53 1.000 0.000 trans PRO 338: 32.81 26.98 5.82 0.981 0.019 trans PRO 340: 32.29 27.95 4.34 1.000 0.000 trans PRO 358: 33.13 27.95 5.18 0.998 0.002 trans PRO 375: 32.40 27.63 4.76 0.999 0.001 trans PRO 397: 31.19 28.28 2.91 1.000 0.000 trans PRO 398: 32.61 28.20 4.41 1.000 0.000 trans PRO 409: 32.18 28.28 3.91 1.000 0.000 trans PRO 412: 32.80 28.60 4.20 1.000 0.000 trans PRO 426: 32.16 27.63 4.53 1.000 0.000 trans 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..428 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 6 s, f = 6.70099. Structure minimized in 7 s, f = 8.11668. Structure minimized in 6 s, f = 4.05721. Structure minimized in 5 s, f = 9.37078. Structure minimized in 6 s, f = 7.73601. Structure minimized in 6 s, f = 8.52453. Structure minimized in 7 s, f = 8.85570. Structure minimized in 6 s, f = 2.34334. Structure minimized in 6 s, f = 7.91531. Structure minimized in 5 s, f = 3.17413. Structure minimized in 7 s, f = 4.54020. Structure minimized in 8 s, f = 4.73358. Structure minimized in 6 s, f = 4.35468. Structure minimized in 6 s, f = 13.0296. Structure minimized in 6 s, f = 14.2658. Structure minimized in 5 s, f = 8.29040. Structure minimized in 6 s, f = 2.68665. Structure minimized in 5 s, f = 5.10346. Structure minimized in 8 s, f = 3.70592. Structure minimized in 9 s, f = 12.9172. Structure minimized in 6 s, f = 8.32791. Structure minimized in 5 s, f = 4.92103. Structure minimized in 7 s, f = 3.75743. Structure minimized in 6 s, f = 5.81659. Structure minimized in 6 s, f = 3.66248. Structure minimized in 6 s, f = 3.97222. Structure minimized in 7 s, f = 4.90411. Structure minimized in 8 s, f = 4.31466. Structure minimized in 8 s, f = 3.88303. Structure minimized in 8 s, f = 3.76512. Structure minimized in 8 s, f = 9.33125. Structure minimized in 6 s, f = 4.85432. Structure minimized in 6 s, f = 9.47698. Structure minimized in 5 s, f = 7.37538. Structure minimized in 5 s, f = 3.58006. Structure minimized in 5 s, f = 12.6971. Structure minimized in 8 s, f = 9.57390. Structure minimized in 6 s, f = 9.50836. Structure minimized in 5 s, f = 4.16671. Structure minimized in 9 s, f = 9.90045. Structure minimized in 6 s, f = 10.6738. Structure minimized in 5 s, f = 7.80018. Structure minimized in 7 s, f = 5.17637. Structure minimized in 6 s, f = 3.91731. Structure minimized in 6 s, f = 9.22403. Structure minimized in 8 s, f = 3.92083. Structure minimized in 5 s, f = 9.14759. Structure minimized in 7 s, f = 9.74388. Structure minimized in 8 s, f = 10.4093. Structure minimized in 5 s, f = 2.92186. Structure minimized in 9 s, f = 10.6803. Structure minimized in 6 s, f = 4.17343. Structure minimized in 6 s, f = 9.98266. Structure minimized in 7 s, f = 3.07163. Structure minimized in 5 s, f = 8.08599. Structure minimized in 5 s, f = 2.62727. Structure minimized in 6 s, f = 3.82470. Structure minimized in 5 s, f = 4.67691. Structure minimized in 8 s, f = 3.64013. Structure minimized in 5 s, f = 9.06614. Structure minimized in 6 s, f = 8.91205. Structure minimized in 6 s, f = 3.12923. Structure minimized in 7 s, f = 7.61501. Structure minimized in 6 s, f = 4.46607. Structure minimized in 5 s, f = 6.96170. Structure minimized in 6 s, f = 7.75338. Structure minimized in 5 s, f = 2.49207. Structure minimized in 5 s, f = 9.67562. Structure minimized in 6 s, f = 8.74992. Structure minimized in 5 s, f = 3.60208. Structure minimized in 9 s, f = 7.73940. Structure minimized in 5 s, f = 10.8799. Structure minimized in 5 s, f = 3.82069. Structure minimized in 8 s, f = 7.34065. Structure minimized in 6 s, f = 8.12810. Structure minimized in 5 s, f = 7.98102. Structure minimized in 7 s, f = 10.1391. Structure minimized in 5 s, f = 3.84363. Structure minimized in 8 s, f = 8.34676. Structure minimized in 9 s, f = 4.23979. Structure minimized in 8 s, f = 3.70109. Structure minimized in 8 s, f = 8.68439. Structure minimized in 8 s, f = 7.10859. Structure minimized in 8 s, f = 4.02026. Structure minimized in 6 s, f = 14.8552. Structure minimized in 5 s, f = 9.09062. Structure minimized in 5 s, f = 12.5352. Structure minimized in 5 s, f = 11.9425. Structure minimized in 7 s, f = 4.57412. Structure minimized in 5 s, f = 5.74180. Structure minimized in 6 s, f = 4.52763. Structure minimized in 5 s, f = 3.35730. Structure minimized in 4 s, f = 3.01606. Structure minimized in 5 s, f = 2.87129. Structure minimized in 5 s, f = 7.07020. Structure minimized in 6 s, f = 8.97303. Structure minimized in 6 s, f = 5.52028. Structure minimized in 6 s, f = 4.13637. Structure minimized in 6 s, f = 3.53625. Structure minimized in 7 s, f = 4.31405. 100 structures finished in 205 s (2 s/structure). 20 structures selected. 31469 distance constraints added. 9610 of 31469 distance constraints, 9610 of 31469 assignments selected. 11427 of 31469 distance constraints, 11427 of 31469 assignments selected. Distance constraint file "cycle0.upl" written, 11427 upper limits, 11427 assignments. =================== NOE assignment cycle 1 =================== 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 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 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, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle0.upl" read, 11427 upper limits, 11427 assignments. 4497 upper limits added, 35/41 at lower/upper bound, average 4.01 A. 132 duplicate distance constraints deleted. 1565 of 4365 distance constraints, 6506 of 14692 assignments selected. 1565 constraints: 1 unchanged, 1564 combined, 0 deleted. 4365 of 4365 distance constraints, 21190 of 21190 assignments selected. 1094 distance constraints deleted. 18839 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle1.upl" written, 6542 upper limits, 37678 assignments. Distance bounds: -2.99 A: 318 4.9% 3.00-3.99 A: 3964 60.6% 4.00-4.99 A: 2034 31.1% 5.00-5.99 A: 222 3.4% 6.00- A: 0 0.0% All: 6542 100.0% 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 Distance constraint file "cycle1.upl" read, 6542 upper limits, 37678 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 264 s, f = 1406.61. Structure annealed in 261 s, f = 1565.10. Structure annealed in 255 s, f = 533.743. Structure annealed in 255 s, f = 710.072. Structure annealed in 247 s, f = 949.959. Structure annealed in 267 s, f = 1758.48. Structure annealed in 265 s, f = 1517.63. Structure annealed in 260 s, f = 1142.63. Structure annealed in 259 s, f = 1586.85. Structure annealed in 247 s, f = 784.749. Structure annealed in 272 s, f = 1406.95. Structure annealed in 257 s, f = 695.503. Structure annealed in 272 s, f = 1879.68. Structure annealed in 284 s, f = 1573.32. Structure annealed in 284 s, f = 1547.36. Structure annealed in 267 s, f = 689.939. Structure annealed in 289 s, f = 1577.53. Structure annealed in 295 s, f = 1333.70. Structure annealed in 290 s, f = 1490.51. Structure annealed in 293 s, f = 1496.72. Structure annealed in 296 s, f = 1507.40. Structure annealed in 272 s, f = 725.808. Structure annealed in 290 s, f = 1255.61. Structure annealed in 281 s, f = 1138.64. Structure annealed in 285 s, f = 1802.88. Structure annealed in 260 s, f = 770.626. Structure annealed in 269 s, f = 1280.14. Structure annealed in 258 s, f = 944.834. Structure annealed in 258 s, f = 967.895. Structure annealed in 249 s, f = 1323.24. Structure annealed in 251 s, f = 1031.49. Structure annealed in 259 s, f = 1582.13. Structure annealed in 265 s, f = 1718.98. Structure annealed in 263 s, f = 1506.37. Structure annealed in 239 s, f = 649.638. Structure annealed in 260 s, f = 1118.78. Structure annealed in 264 s, f = 1658.39. Structure annealed in 264 s, f = 1614.81. Structure annealed in 258 s, f = 717.071. Structure annealed in 247 s, f = 676.219. Structure annealed in 263 s, f = 1191.37. Structure annealed in 269 s, f = 933.905. Structure annealed in 270 s, f = 1605.87. Structure annealed in 274 s, f = 1423.83. Structure annealed in 268 s, f = 1608.69. Structure annealed in 266 s, f = 1594.41. Structure annealed in 264 s, f = 1213.90. Structure annealed in 255 s, f = 1735.27. Structure annealed in 261 s, f = 1180.03. Structure annealed in 270 s, f = 1842.03. Structure annealed in 250 s, f = 758.106. Structure annealed in 261 s, f = 1306.97. Structure annealed in 267 s, f = 1225.37. Structure annealed in 256 s, f = 1149.01. Structure annealed in 264 s, f = 1460.26. Structure annealed in 260 s, f = 1147.36. Structure annealed in 258 s, f = 978.517. Structure annealed in 257 s, f = 1005.08. Structure annealed in 258 s, f = 1167.73. Structure annealed in 252 s, f = 989.535. Structure annealed in 259 s, f = 1471.21. Structure annealed in 262 s, f = 1527.75. Structure annealed in 267 s, f = 1478.14. Structure annealed in 256 s, f = 644.797. Structure annealed in 242 s, f = 671.859. Structure annealed in 252 s, f = 719.697. Structure annealed in 260 s, f = 1399.16. Structure annealed in 278 s, f = 1609.01. Structure annealed in 255 s, f = 771.540. Structure annealed in 265 s, f = 1638.18. Structure annealed in 266 s, f = 1683.20. Structure annealed in 248 s, f = 788.814. Structure annealed in 251 s, f = 798.681. Structure annealed in 266 s, f = 1558.79. Structure annealed in 260 s, f = 1193.95. Structure annealed in 268 s, f = 1625.50. Structure annealed in 262 s, f = 1238.99. Structure annealed in 255 s, f = 1134.79. Structure annealed in 264 s, f = 2173.70. Structure annealed in 262 s, f = 1544.83. Structure annealed in 252 s, f = 900.063. Structure annealed in 262 s, f = 1012.61. Structure annealed in 267 s, f = 621.394. Structure annealed in 266 s, f = 1404.77. Structure annealed in 266 s, f = 1163.90. Structure annealed in 260 s, f = 1607.11. Structure annealed in 270 s, f = 1268.26. Structure annealed in 261 s, f = 1862.13. Structure annealed in 260 s, f = 867.178. Structure annealed in 263 s, f = 1283.41. Structure annealed in 276 s, f = 1997.55. Structure annealed in 277 s, f = 1244.64. Structure annealed in 266 s, f = 770.678. Structure annealed in 281 s, f = 1686.09. Structure annealed in 293 s, f = 1345.00. Structure annealed in 288 s, f = 1241.43. Structure annealed in 273 s, f = 971.123. Structure annealed in 282 s, f = 1097.51. Structure annealed in 240 s, f = 759.827. Structure annealed in 243 s, f = 1321.99. 100 structures finished in 10884 s (108 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 533.74 20 0.0673 3.39 436 231.4 0.73 82 8.5361 41.24 2 621.39 30 0.0726 3.26 450 248.7 0.80 107 9.7859 44.00 3 644.80 18 0.0719 3.09 496 281.0 0.93 11811.1580 45.91 4 649.64 24 0.0714 3.28 481 268.2 0.90 9711.9779 66.20 5 671.86 30 0.0736 3.31 515 278.9 0.88 10311.4302 62.49 6 676.22 31 0.0756 3.20 479 260.6 0.87 10010.6560 62.68 7 689.93 27 0.0743 3.10 537 286.1 0.99 11511.7795 62.68 8 695.50 27 0.0735 2.79 561 302.0 1.03 10211.5593 66.10 9 710.07 29 0.0721 2.43 600 319.9 1.02 11414.5596115.23 10 717.07 35 0.0765 3.67 523 283.8 0.96 11711.6587 79.62 11 719.70 33 0.0763 2.90 565 301.4 0.95 10710.9927 55.26 12 725.81 30 0.0771 3.55 523 286.0 0.87 10812.2311 77.99 13 758.11 30 0.0764 3.39 635 336.3 1.05 11511.4944 45.57 14 759.83 27 0.0756 3.62 609 321.3 1.11 11913.3771 69.83 15 770.63 31 0.0773 2.87 593 326.6 1.08 10711.4551 65.36 16 770.68 28 0.0769 3.20 625 330.2 1.03 12012.8543 78.14 17 771.54 28 0.0778 3.35 587 313.0 1.14 9913.1629 95.72 18 784.75 31 0.0774 3.05 627 325.2 1.01 13213.4760 53.55 19 788.81 27 0.0770 3.24 596 321.5 1.07 10915.0997106.60 20 798.51 28 0.0783 3.21 612 328.3 0.84 12314.5262 96.07 Ave 712.93 28 0.0749 3.19 553 297.5 0.96 11012.0885 69.51 +/- 65.51 4 0.0027 0.29 60 29.2 0.11 11 1.5853 20.41 Min 533.74 18 0.0673 2.43 436 231.4 0.73 82 8.5361 41.24 Max 798.51 35 0.0783 3.67 635 336.3 1.14 13215.0997115.23 Cut 1.50 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 11419 s =================== NOE assignment cycle 2 =================== 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 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 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, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle1.upl" read, 6542 upper limits, 37678 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11427 upper limits, 11427 assignments. 4468 upper limits added, 36/43 at lower/upper bound, average 4.01 A. 809 duplicate distance constraints deleted. 1366 of 3659 distance constraints, 1929 of 5445 assignments selected. 1366 constraints: 2 unchanged, 1364 combined, 0 deleted. 3659 of 3659 distance constraints, 7370 of 7370 assignments selected. 845 distance constraints deleted. 6126 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5628 upper limits, 12252 assignments. Distance bounds: -2.99 A: 326 5.8% 3.00-3.99 A: 3396 60.3% 4.00-4.99 A: 1696 30.1% 5.00-5.99 A: 202 3.6% 6.00- A: 0 0.0% All: 5628 100.0% 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 Distance constraint file "cycle2.upl" read, 5628 upper limits, 12252 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 97 s, f = 252.404. Structure annealed in 96 s, f = 225.769. Structure annealed in 100 s, f = 245.804. Structure annealed in 97 s, f = 250.898. Structure annealed in 96 s, f = 232.037. Structure annealed in 97 s, f = 254.824. Structure annealed in 96 s, f = 242.836. Structure annealed in 96 s, f = 235.364. Structure annealed in 98 s, f = 246.570. Structure annealed in 98 s, f = 239.115. Structure annealed in 96 s, f = 226.327. Structure annealed in 98 s, f = 372.148. Structure annealed in 96 s, f = 243.086. Structure annealed in 96 s, f = 216.877. Structure annealed in 97 s, f = 251.442. Structure annealed in 98 s, f = 245.940. Structure annealed in 96 s, f = 230.126. Structure annealed in 97 s, f = 252.920. Structure annealed in 98 s, f = 250.345. Structure annealed in 95 s, f = 219.900. Structure annealed in 95 s, f = 235.685. Structure annealed in 95 s, f = 253.593. Structure annealed in 96 s, f = 231.726. Structure annealed in 90 s, f = 289.868. Structure annealed in 96 s, f = 268.334. Structure annealed in 96 s, f = 269.602. Structure annealed in 95 s, f = 251.043. Structure annealed in 95 s, f = 258.610. Structure annealed in 90 s, f = 266.385. Structure annealed in 96 s, f = 215.314. Structure annealed in 97 s, f = 239.306. Structure annealed in 96 s, f = 237.355. Structure annealed in 97 s, f = 236.083. Structure annealed in 98 s, f = 224.123. Structure annealed in 94 s, f = 236.367. Structure annealed in 96 s, f = 251.678. Structure annealed in 97 s, f = 237.930. Structure annealed in 96 s, f = 248.124. Structure annealed in 97 s, f = 248.883. Structure annealed in 95 s, f = 231.813. Structure annealed in 97 s, f = 275.670. Structure annealed in 96 s, f = 253.129. Structure annealed in 95 s, f = 270.348. Structure annealed in 98 s, f = 266.911. Structure annealed in 97 s, f = 229.176. Structure annealed in 99 s, f = 263.579. Structure annealed in 97 s, f = 242.331. Structure annealed in 95 s, f = 252.014. Structure annealed in 97 s, f = 235.188. Structure annealed in 97 s, f = 240.878. Structure annealed in 97 s, f = 240.920. Structure annealed in 97 s, f = 242.907. Structure annealed in 98 s, f = 231.533. Structure annealed in 96 s, f = 250.255. Structure annealed in 97 s, f = 242.316. Structure annealed in 96 s, f = 237.669. Structure annealed in 98 s, f = 240.446. Structure annealed in 97 s, f = 238.583. Structure annealed in 95 s, f = 250.516. Structure annealed in 96 s, f = 260.433. Structure annealed in 97 s, f = 241.272. Structure annealed in 97 s, f = 235.895. Structure annealed in 97 s, f = 227.656. Structure annealed in 100 s, f = 245.803. Structure annealed in 97 s, f = 242.316. Structure annealed in 95 s, f = 230.974. Structure annealed in 98 s, f = 234.304. Structure annealed in 96 s, f = 226.731. Structure annealed in 99 s, f = 241.236. Structure annealed in 96 s, f = 238.200. Structure annealed in 98 s, f = 246.395. Structure annealed in 97 s, f = 265.183. Structure annealed in 93 s, f = 225.914. Structure annealed in 99 s, f = 265.992. Structure annealed in 92 s, f = 224.740. Structure annealed in 96 s, f = 232.117. Structure annealed in 96 s, f = 272.381. Structure annealed in 97 s, f = 234.912. Structure annealed in 97 s, f = 250.540. Structure annealed in 103 s, f = 222.934. Structure annealed in 104 s, f = 256.212. Structure annealed in 103 s, f = 269.111. Structure annealed in 101 s, f = 232.882. Structure annealed in 102 s, f = 230.456. Structure annealed in 101 s, f = 223.562. Structure annealed in 102 s, f = 268.001. Structure annealed in 102 s, f = 254.442. Structure annealed in 102 s, f = 265.611. Structure annealed in 102 s, f = 231.936. Structure annealed in 103 s, f = 236.166. Structure annealed in 95 s, f = 244.980. Structure annealed in 103 s, f = 259.411. Structure annealed in 102 s, f = 238.506. Structure annealed in 101 s, f = 239.093. Structure annealed in 103 s, f = 239.171. Structure annealed in 95 s, f = 258.857. Structure annealed in 103 s, f = 298.127. Structure annealed in 101 s, f = 233.274. Structure annealed in 100 s, f = 239.294. Structure annealed in 86 s, f = 227.510. 100 structures finished in 2963 s (29 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 215.31 37 0.0741 1.74 143 108.9 0.55 49 5.5494 25.03 2 216.88 30 0.0736 2.02 142 114.3 0.53 57 6.0297 28.26 3 219.90 34 0.0739 1.90 159 115.0 0.61 60 6.0791 31.15 4 222.93 29 0.0735 1.75 170 122.3 0.63 60 6.0358 38.22 5 223.56 28 0.0736 2.06 166 118.9 0.58 59 6.8204 35.94 6 224.12 35 0.0748 1.79 155 116.9 0.59 61 6.0428 29.98 7 224.74 34 0.0742 1.59 185 124.5 0.61 54 5.7849 25.70 8 225.77 33 0.0738 1.74 165 120.7 0.81 49 6.3056 32.47 9 225.91 34 0.0743 2.07 159 119.6 0.57 54 6.3224 27.08 10 226.33 34 0.0752 2.01 166 118.2 0.60 58 5.8046 25.84 11 226.73 30 0.0741 2.14 177 121.5 0.63 58 6.5561 32.38 12 227.51 33 0.0736 1.89 178 127.0 0.70 69 6.4865 33.55 13 227.66 35 0.0751 2.02 163 116.9 0.68 54 5.9910 26.18 14 229.18 40 0.0762 2.07 166 121.7 0.54 52 5.3363 25.66 15 230.13 40 0.0755 2.05 157 120.8 0.54 63 6.2665 28.48 16 230.46 35 0.0755 2.16 191 123.1 0.74 58 5.5683 24.42 17 230.97 38 0.0756 2.04 168 124.0 0.63 60 5.7535 25.41 18 231.53 34 0.0756 2.01 176 123.7 0.77 59 5.9620 25.70 19 231.73 40 0.0769 2.20 141 117.0 0.76 59 5.7119 30.00 20 231.81 31 0.0750 2.05 181 125.0 0.62 64 6.3196 31.07 Ave 226.16 34 0.0747 1.96 165 120.0 0.63 58 6.0363 29.13 +/- 4.63 3 0.0009 0.16 13 4.2 0.08 5 0.3628 3.83 Min 215.31 28 0.0735 1.59 141 108.9 0.53 49 5.3363 24.42 Max 231.81 40 0.0769 2.20 191 127.0 0.81 69 6.8204 38.22 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 3086 s =================== NOE assignment cycle 3 =================== 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 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 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, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle2.upl" read, 5628 upper limits, 12252 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11427 upper limits, 11427 assignments. 4346 upper limits added, 36/39 at lower/upper bound, average 4.00 A. 1014 duplicate distance constraints deleted. 775 distance constraints deleted. 3338 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5110 upper limits, 6672 assignments. Distance bounds: -2.99 A: 258 5.0% 3.00-3.99 A: 2136 41.8% 4.00-4.99 A: 2162 42.3% 5.00-5.99 A: 546 10.7% 6.00- A: 0 0.0% All: 5110 100.0% 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 Distance constraint file "cycle3.upl" read, 5110 upper limits, 6672 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 80 s, f = 1380.01. Structure annealed in 79 s, f = 1768.38. Structure annealed in 77 s, f = 1377.28. Structure annealed in 80 s, f = 1475.32. Structure annealed in 81 s, f = 1546.50. Structure annealed in 82 s, f = 1813.00. Structure annealed in 82 s, f = 1493.47. Structure annealed in 87 s, f = 2169.24. Structure annealed in 80 s, f = 1454.56. Structure annealed in 81 s, f = 1510.63. Structure annealed in 79 s, f = 1332.16. Structure annealed in 80 s, f = 1435.42. Structure annealed in 78 s, f = 1593.81. Structure annealed in 78 s, f = 1250.76. Structure annealed in 80 s, f = 1467.24. Structure annealed in 82 s, f = 2004.03. Structure annealed in 80 s, f = 1420.96. Structure annealed in 81 s, f = 1760.75. Structure annealed in 80 s, f = 1499.08. Structure annealed in 76 s, f = 1304.04. Structure annealed in 79 s, f = 1667.98. Structure annealed in 79 s, f = 1455.07. Structure annealed in 82 s, f = 1741.66. Structure annealed in 78 s, f = 1548.82. Structure annealed in 80 s, f = 1545.43. Structure annealed in 78 s, f = 1558.89. Structure annealed in 81 s, f = 1589.88. Structure annealed in 79 s, f = 1547.25. Structure annealed in 78 s, f = 1707.14. Structure annealed in 78 s, f = 1245.56. Structure annealed in 78 s, f = 1492.17. Structure annealed in 79 s, f = 1592.99. Structure annealed in 77 s, f = 1299.73. Structure annealed in 77 s, f = 1284.58. Structure annealed in 82 s, f = 1637.05. Structure annealed in 75 s, f = 1443.74. Structure annealed in 78 s, f = 1561.89. Structure annealed in 78 s, f = 1536.49. Structure annealed in 80 s, f = 1345.27. Structure annealed in 81 s, f = 1434.47. Structure annealed in 80 s, f = 1318.67. Structure annealed in 76 s, f = 1327.64. Structure annealed in 80 s, f = 1524.32. Structure annealed in 79 s, f = 1308.85. Structure annealed in 80 s, f = 1513.15. Structure annealed in 77 s, f = 1447.28. Structure annealed in 84 s, f = 1954.17. Structure annealed in 81 s, f = 1424.72. Structure annealed in 75 s, f = 1467.62. Structure annealed in 79 s, f = 1610.85. Structure annealed in 78 s, f = 1507.95. Structure annealed in 82 s, f = 1507.73. Structure annealed in 80 s, f = 1861.04. Structure annealed in 80 s, f = 1530.50. Structure annealed in 77 s, f = 1332.69. Structure annealed in 79 s, f = 1279.73. Structure annealed in 79 s, f = 1320.39. Structure annealed in 79 s, f = 1322.20. Structure annealed in 76 s, f = 1459.58. Structure annealed in 81 s, f = 1310.28. Structure annealed in 81 s, f = 1621.68. Structure annealed in 79 s, f = 1616.94. Structure annealed in 81 s, f = 1639.96. Structure annealed in 79 s, f = 1540.70. Structure annealed in 76 s, f = 1672.04. Structure annealed in 80 s, f = 1579.13. Structure annealed in 78 s, f = 1242.55. Structure annealed in 78 s, f = 1426.51. Structure annealed in 77 s, f = 1495.04. Structure annealed in 80 s, f = 1469.92. Structure annealed in 79 s, f = 1631.53. Structure annealed in 80 s, f = 1302.07. Structure annealed in 82 s, f = 1894.87. Structure annealed in 79 s, f = 1425.13. Structure annealed in 79 s, f = 1514.41. Structure annealed in 79 s, f = 1459.34. Structure annealed in 81 s, f = 1570.26. Structure annealed in 79 s, f = 1755.85. Structure annealed in 81 s, f = 1599.99. Structure annealed in 78 s, f = 1384.02. Structure annealed in 79 s, f = 1332.87. Structure annealed in 81 s, f = 1662.62. Structure annealed in 78 s, f = 1487.39. Structure annealed in 79 s, f = 1375.93. Structure annealed in 79 s, f = 1607.24. Structure annealed in 77 s, f = 1272.42. Structure annealed in 79 s, f = 1585.89. Structure annealed in 77 s, f = 1305.69. Structure annealed in 81 s, f = 1495.69. Structure annealed in 81 s, f = 1598.15. Structure annealed in 80 s, f = 1344.30. Structure annealed in 80 s, f = 1273.67. Structure annealed in 77 s, f = 1280.20. Structure annealed in 78 s, f = 1358.19. Structure annealed in 82 s, f = 1787.85. Structure annealed in 81 s, f = 1597.48. Structure annealed in 81 s, f = 1585.39. Structure annealed in 79 s, f = 1562.01. Structure annealed in 77 s, f = 1371.42. Structure annealed in 77 s, f = 1853.74. 100 structures finished in 2006 s (20 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1242.55 417 0.2326 7.12 865 450.4 1.54 10410.0729 47.75 2 1245.56 436 0.2354 7.23 849 443.4 1.52 105 9.9905 45.21 3 1250.76 412 0.2347 7.24 863 446.7 1.55 103 9.9057 40.77 4 1272.42 393 0.2335 5.61 891 464.4 1.24 9611.3514 54.23 5 1273.67 442 0.2445 7.30 770 410.1 1.26 95 8.3168 33.00 6 1279.73 462 0.2395 7.22 850 439.5 1.27 93 9.5566 50.63 7 1280.20 439 0.2374 4.86 842 455.3 1.27 10210.1603 45.77 8 1284.58 427 0.2398 4.92 871 452.8 1.21 8910.0988 54.51 9 1299.73 436 0.2382 7.06 852 451.5 1.38 10510.3476 50.44 10 1302.07 433 0.2400 4.78 889 470.8 1.36 10911.2614 66.62 11 1304.04 443 0.2443 7.21 852 438.6 1.52 96 9.9635 47.43 12 1305.69 440 0.2368 7.44 810 445.9 1.97 97 7.4766 29.92 13 1308.84 415 0.2344 7.41 825 463.0 2.17 106 7.9664 33.90 14 1310.28 433 0.2433 4.46 825 443.4 1.30 94 9.6787 45.00 15 1318.67 426 0.2388 6.86 885 466.9 1.74 10210.0400 47.54 16 1320.39 454 0.2404 4.41 910 479.0 1.30 109 9.9745 52.96 17 1322.20 457 0.2469 4.27 854 437.5 1.19 101 9.7531 47.15 18 1327.64 415 0.2403 6.13 811 450.1 1.24 11212.5106 56.61 19 1332.15 441 0.2422 7.38 899 469.6 1.57 106 9.4278 41.28 20 1332.69 457 0.2430 7.52 809 439.7 2.16 101 8.2718 33.83 Ave 1295.69 434 0.2393 6.32 851 450.9 1.49 101 9.8062 46.23 +/- 27.54 17 0.0039 1.20 34 15.1 0.30 6 1.1436 8.80 Min 1242.55 393 0.2326 4.27 770 410.1 1.19 89 7.4766 29.92 Max 1332.69 462 0.2469 7.52 910 479.0 2.17 11212.5106 66.62 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 2060 s =================== NOE assignment cycle 4 =================== 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 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 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, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle3.upl" read, 5110 upper limits, 6672 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11427 upper limits, 11427 assignments. 4316 upper limits added, 34/222 at lower/upper bound, average 4.13 A. 1022 duplicate distance constraints deleted. 774 distance constraints deleted. 3366 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle4.upl" written, 5036 upper limits, 6728 assignments. Distance bounds: -2.99 A: 200 4.0% 3.00-3.99 A: 1694 33.6% 4.00-4.99 A: 2056 40.8% 5.00-5.99 A: 1082 21.5% 6.00- A: 0 0.0% All: 5036 100.0% 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 Distance constraint file "cycle4.upl" read, 5036 upper limits, 6728 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 73 s, f = 752.633. Structure annealed in 78 s, f = 1246.22. Structure annealed in 75 s, f = 776.982. Structure annealed in 73 s, f = 1021.87. Structure annealed in 76 s, f = 750.186. Structure annealed in 75 s, f = 780.413. Structure annealed in 76 s, f = 1032.88. Structure annealed in 78 s, f = 1214.34. Structure annealed in 75 s, f = 802.096. Structure annealed in 75 s, f = 891.578. Structure annealed in 78 s, f = 999.301. Structure annealed in 77 s, f = 1088.87. Structure annealed in 75 s, f = 756.009. Structure annealed in 77 s, f = 1132.17. Structure annealed in 76 s, f = 763.351. Structure annealed in 75 s, f = 946.836. Structure annealed in 74 s, f = 743.761. Structure annealed in 77 s, f = 740.444. Structure annealed in 75 s, f = 753.590. Structure annealed in 76 s, f = 985.758. Structure annealed in 75 s, f = 768.773. Structure annealed in 74 s, f = 900.222. Structure annealed in 76 s, f = 759.072. Structure annealed in 74 s, f = 742.880. Structure annealed in 77 s, f = 1168.88. Structure annealed in 75 s, f = 746.754. Structure annealed in 71 s, f = 822.696. Structure annealed in 76 s, f = 782.629. Structure annealed in 74 s, f = 756.840. Structure annealed in 71 s, f = 730.015. Structure annealed in 74 s, f = 792.932. Structure annealed in 76 s, f = 975.100. Structure annealed in 74 s, f = 1071.65. Structure annealed in 74 s, f = 930.034. Structure annealed in 75 s, f = 790.755. Structure annealed in 76 s, f = 767.167. Structure annealed in 75 s, f = 775.381. Structure annealed in 77 s, f = 1143.82. Structure annealed in 76 s, f = 829.464. Structure annealed in 75 s, f = 760.006. Structure annealed in 75 s, f = 758.832. Structure annealed in 77 s, f = 1225.03. Structure annealed in 71 s, f = 749.575. Structure annealed in 74 s, f = 749.049. Structure annealed in 76 s, f = 812.069. Structure annealed in 76 s, f = 743.614. Structure annealed in 77 s, f = 994.977. Structure annealed in 76 s, f = 1092.67. Structure annealed in 79 s, f = 757.150. Structure annealed in 78 s, f = 1445.26. Structure annealed in 76 s, f = 824.886. Structure annealed in 75 s, f = 748.047. Structure annealed in 75 s, f = 938.583. Structure annealed in 76 s, f = 977.699. Structure annealed in 75 s, f = 747.772. Structure annealed in 78 s, f = 1098.67. Structure annealed in 77 s, f = 1050.04. Structure annealed in 77 s, f = 1240.32. Structure annealed in 78 s, f = 1037.59. Structure annealed in 76 s, f = 955.438. Structure annealed in 74 s, f = 754.533. Structure annealed in 73 s, f = 953.715. Structure annealed in 75 s, f = 790.351. Structure annealed in 74 s, f = 762.344. Structure annealed in 73 s, f = 766.615. Structure annealed in 75 s, f = 737.873. Structure annealed in 77 s, f = 1080.28. Structure annealed in 77 s, f = 1036.11. Structure annealed in 77 s, f = 798.039. Structure annealed in 77 s, f = 1178.22. Structure annealed in 73 s, f = 747.894. Structure annealed in 74 s, f = 802.484. Structure annealed in 76 s, f = 764.062. Structure annealed in 74 s, f = 781.218. Structure annealed in 77 s, f = 1060.20. Structure annealed in 75 s, f = 768.041. Structure annealed in 76 s, f = 742.644. Structure annealed in 77 s, f = 993.316. Structure annealed in 76 s, f = 919.632. Structure annealed in 75 s, f = 825.039. Structure annealed in 75 s, f = 786.812. Structure annealed in 76 s, f = 1076.55. Structure annealed in 75 s, f = 732.953. Structure annealed in 77 s, f = 1030.20. Structure annealed in 76 s, f = 798.183. Structure annealed in 77 s, f = 1098.39. Structure annealed in 75 s, f = 897.351. Structure annealed in 75 s, f = 791.674. Structure annealed in 77 s, f = 1034.12. Structure annealed in 78 s, f = 1051.93. Structure annealed in 73 s, f = 902.227. Structure annealed in 75 s, f = 796.891. Structure annealed in 74 s, f = 760.437. Structure annealed in 75 s, f = 797.037. Structure annealed in 77 s, f = 775.209. Structure annealed in 78 s, f = 927.241. Structure annealed in 74 s, f = 766.328. Structure annealed in 74 s, f = 735.065. Structure annealed in 75 s, f = 1214.84. Structure annealed in 74 s, f = 995.709. 100 structures finished in 1904 s (19 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 730.01 316 0.1778 6.55 531 286.8 1.22 96 9.3200 46.53 2 732.95 308 0.1763 6.64 547 296.1 1.02 9510.0697 56.61 3 735.07 310 0.1748 6.52 563 306.8 1.17 101 9.9176 48.39 4 737.87 335 0.1772 6.79 559 299.4 1.03 9610.1662 52.30 5 740.42 315 0.1753 6.59 578 307.1 1.42 104 9.9559 43.95 6 742.64 349 0.1791 6.68 543 295.4 1.16 95 9.2705 42.08 7 742.88 338 0.1766 6.52 553 301.8 1.18 98 9.4120 42.27 8 743.61 326 0.1776 6.44 553 297.9 1.24 10110.0037 46.35 9 743.76 315 0.1755 6.45 556 305.3 1.29 11110.0951 44.17 10 746.75 312 0.1769 6.69 546 298.0 1.21 9410.1157 50.30 11 747.77 338 0.1800 6.59 546 295.1 1.22 105 9.2540 45.70 12 747.89 313 0.1757 6.72 570 310.1 1.15 10610.1166 43.88 13 748.05 318 0.1778 6.73 554 301.1 1.11 84 9.9622 53.00 14 749.05 315 0.1758 6.47 552 306.4 1.36 104 9.8776 42.47 15 749.57 309 0.1751 6.47 551 307.0 1.36 9510.2031 59.05 16 750.19 333 0.1782 6.58 565 301.0 1.15 101 9.4821 39.79 17 752.63 303 0.1778 6.57 568 301.9 1.16 98 9.6349 49.94 18 753.59 315 0.1762 6.47 560 301.6 1.34 94 9.8188 59.52 19 754.49 310 0.1766 6.35 585 309.6 1.26 11010.3135 45.27 20 756.01 325 0.1778 6.67 565 304.8 1.33 105 9.9588 45.73 Ave 745.26 320 0.1769 6.57 557 301.7 1.22 100 9.8474 47.86 +/- 7.03 12 0.0013 0.11 12 5.6 0.11 6 0.3241 5.56 Min 730.01 303 0.1748 6.35 531 286.8 1.02 84 9.2540 39.79 Max 756.01 349 0.1800 6.79 585 310.1 1.42 11110.3135 59.52 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 1957 s =================== NOE assignment cycle 5 =================== 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 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 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, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle4.upl" read, 5036 upper limits, 6728 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11427 upper limits, 11427 assignments. 4197 upper limits added, 33/211 at lower/upper bound, average 4.12 A. 1090 duplicate distance constraints deleted. 738 distance constraints deleted. 2977 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4734 upper limits, 5950 assignments. Distance bounds: -2.99 A: 208 4.4% 3.00-3.99 A: 1560 33.0% 4.00-4.99 A: 1966 41.5% 5.00-5.99 A: 994 21.0% 6.00- A: 0 0.0% All: 4734 100.0% 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 Distance constraint file "cycle5.upl" read, 4734 upper limits, 5950 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 63 s, f = 532.780. Structure annealed in 65 s, f = 528.299. Structure annealed in 62 s, f = 554.317. Structure annealed in 62 s, f = 577.788. Structure annealed in 64 s, f = 527.609. Structure annealed in 62 s, f = 536.018. Structure annealed in 63 s, f = 517.331. Structure annealed in 63 s, f = 522.260. Structure annealed in 67 s, f = 560.432. Structure annealed in 65 s, f = 511.669. Structure annealed in 64 s, f = 534.538. Structure annealed in 62 s, f = 529.159. Structure annealed in 61 s, f = 536.534. Structure annealed in 63 s, f = 536.229. Structure annealed in 62 s, f = 542.789. Structure annealed in 62 s, f = 538.198. Structure annealed in 61 s, f = 537.797. Structure annealed in 64 s, f = 526.942. Structure annealed in 66 s, f = 554.330. Structure annealed in 64 s, f = 530.347. Structure annealed in 65 s, f = 548.941. Structure annealed in 63 s, f = 539.289. Structure annealed in 61 s, f = 539.037. Structure annealed in 61 s, f = 526.140. Structure annealed in 61 s, f = 583.104. Structure annealed in 61 s, f = 588.653. Structure annealed in 62 s, f = 531.217. Structure annealed in 65 s, f = 526.664. Structure annealed in 63 s, f = 535.553. Structure annealed in 61 s, f = 518.929. Structure annealed in 66 s, f = 580.995. Structure annealed in 62 s, f = 521.920. Structure annealed in 63 s, f = 533.569. Structure annealed in 62 s, f = 525.368. Structure annealed in 66 s, f = 521.885. Structure annealed in 62 s, f = 523.276. Structure annealed in 64 s, f = 524.687. Structure annealed in 61 s, f = 537.327. Structure annealed in 63 s, f = 535.733. Structure annealed in 61 s, f = 516.830. Structure annealed in 64 s, f = 543.613. Structure annealed in 60 s, f = 530.813. Structure annealed in 64 s, f = 550.088. Structure annealed in 60 s, f = 529.350. Structure annealed in 61 s, f = 531.460. Structure annealed in 61 s, f = 555.852. Structure annealed in 65 s, f = 556.630. Structure annealed in 62 s, f = 547.552. Structure annealed in 64 s, f = 520.195. Structure annealed in 66 s, f = 688.778. Structure annealed in 65 s, f = 531.169. Structure annealed in 64 s, f = 534.822. Structure annealed in 66 s, f = 523.371. Structure annealed in 64 s, f = 546.957. Structure annealed in 63 s, f = 542.809. Structure annealed in 61 s, f = 557.762. Structure annealed in 64 s, f = 557.426. Structure annealed in 62 s, f = 520.513. Structure annealed in 65 s, f = 531.966. Structure annealed in 64 s, f = 532.681. Structure annealed in 61 s, f = 529.604. Structure annealed in 66 s, f = 518.895. Structure annealed in 66 s, f = 502.901. Structure annealed in 65 s, f = 534.207. Structure annealed in 60 s, f = 510.564. Structure annealed in 60 s, f = 517.824. Structure annealed in 61 s, f = 531.091. Structure annealed in 64 s, f = 566.758. Structure annealed in 61 s, f = 538.200. Structure annealed in 63 s, f = 539.979. Structure annealed in 62 s, f = 511.888. Structure annealed in 62 s, f = 556.073. Structure annealed in 65 s, f = 530.378. Structure annealed in 61 s, f = 550.463. Structure annealed in 64 s, f = 509.550. Structure annealed in 60 s, f = 570.095. Structure annealed in 64 s, f = 513.160. Structure annealed in 61 s, f = 554.045. Structure annealed in 67 s, f = 562.448. Structure annealed in 62 s, f = 504.292. Structure annealed in 62 s, f = 534.429. Structure annealed in 66 s, f = 549.127. Structure annealed in 64 s, f = 540.484. Structure annealed in 63 s, f = 525.295. Structure annealed in 65 s, f = 522.177. Structure annealed in 64 s, f = 501.452. Structure annealed in 61 s, f = 528.508. Structure annealed in 65 s, f = 554.206. Structure annealed in 63 s, f = 522.837. Structure annealed in 65 s, f = 535.860. Structure annealed in 67 s, f = 547.655. Structure annealed in 65 s, f = 527.591. Structure annealed in 61 s, f = 555.098. Structure annealed in 64 s, f = 520.333. Structure annealed in 64 s, f = 551.758. Structure annealed in 62 s, f = 553.288. Structure annealed in 63 s, f = 509.192. Structure annealed in 64 s, f = 563.142. Structure annealed in 64 s, f = 525.830. Structure annealed in 62 s, f = 546.911. 100 structures finished in 1593 s (15 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 501.45 402 0.1536 5.93 380 224.4 0.92 81 9.1362 58.97 2 502.90 415 0.1540 5.93 394 228.9 0.94 72 9.1092 52.80 3 504.29 399 0.1557 5.87 385 220.7 1.29 90 8.6449 47.75 4 509.19 384 0.1511 5.88 397 229.4 1.24 7710.1441 55.88 5 509.55 444 0.1545 5.86 396 228.7 1.09 90 8.9257 46.17 6 510.56 396 0.1517 5.85 397 228.3 1.25 8410.0705 54.96 7 511.67 396 0.1526 5.88 388 228.2 1.19 77 9.7873 56.54 8 511.89 396 0.1513 5.81 402 234.1 1.10 8410.4016 56.58 9 513.16 390 0.1526 5.87 399 232.4 1.25 9010.0940 56.13 10 516.83 378 0.1539 5.84 402 230.4 1.19 77 9.6634 53.82 11 517.33 399 0.1520 5.84 408 235.4 1.13 8310.5337 66.22 12 517.82 389 0.1517 5.97 414 237.9 1.22 77 9.6846 56.16 13 518.90 404 0.1526 5.85 403 236.6 1.25 82 9.8972 57.31 14 518.93 402 0.1520 5.91 402 236.7 1.29 8510.0515 60.18 15 520.20 406 0.1508 5.71 407 237.1 1.32 75 9.8743 53.49 16 520.33 406 0.1521 5.81 417 241.3 1.27 81 9.5408 50.22 17 520.51 409 0.1545 5.84 410 231.1 1.22 86 9.8645 53.19 18 521.89 424 0.1524 5.71 411 241.2 1.31 79 9.6825 49.51 19 521.91 397 0.1526 5.74 396 235.8 1.21 8310.2739 56.37 20 522.18 382 0.1520 5.82 404 239.3 1.27 7610.0153 57.03 Ave 514.57 401 0.1527 5.85 401 232.9 1.20 81 9.7698 54.96 +/- 6.43 15 0.0013 0.07 9 5.4 0.11 5 0.4818 4.38 Min 501.45 378 0.1508 5.71 380 220.7 0.92 72 8.6449 46.17 Max 522.18 444 0.1557 5.97 417 241.3 1.32 9010.5337 66.22 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 1642 s =================== NOE assignment cycle 6 =================== 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 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 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, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle5.upl" read, 4734 upper limits, 5950 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11427 upper limits, 11427 assignments. 4125 upper limits added, 33/200 at lower/upper bound, average 4.11 A. 1110 duplicate distance constraints deleted. 727 distance constraints deleted. 2780 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4572 upper limits, 5556 assignments. Distance bounds: -2.99 A: 206 4.5% 3.00-3.99 A: 1552 33.9% 4.00-4.99 A: 1860 40.7% 5.00-5.99 A: 948 20.7% 6.00- A: 0 0.0% All: 4572 100.0% 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 Distance constraint file "cycle6.upl" read, 4572 upper limits, 5556 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 62 s, f = 468.566. Structure annealed in 63 s, f = 433.696. Structure annealed in 64 s, f = 425.018. Structure annealed in 65 s, f = 447.145. Structure annealed in 65 s, f = 423.466. Structure annealed in 67 s, f = 433.675. Structure annealed in 63 s, f = 442.336. Structure annealed in 65 s, f = 435.317. Structure annealed in 65 s, f = 426.057. Structure annealed in 64 s, f = 416.602. Structure annealed in 65 s, f = 442.676. Structure annealed in 65 s, f = 405.918. Structure annealed in 63 s, f = 407.247. Structure annealed in 66 s, f = 425.037. Structure annealed in 64 s, f = 414.381. Structure annealed in 65 s, f = 415.612. Structure annealed in 64 s, f = 404.673. Structure annealed in 64 s, f = 420.657. Structure annealed in 65 s, f = 411.775. Structure annealed in 64 s, f = 436.268. Structure annealed in 65 s, f = 445.707. Structure annealed in 66 s, f = 397.646. Structure annealed in 63 s, f = 423.601. Structure annealed in 67 s, f = 431.842. Structure annealed in 64 s, f = 407.790. Structure annealed in 63 s, f = 417.017. Structure annealed in 61 s, f = 401.023. Structure annealed in 64 s, f = 398.159. Structure annealed in 64 s, f = 418.783. Structure annealed in 65 s, f = 407.681. Structure annealed in 64 s, f = 426.314. Structure annealed in 65 s, f = 409.213. Structure annealed in 64 s, f = 399.729. Structure annealed in 64 s, f = 423.489. Structure annealed in 66 s, f = 436.084. Structure annealed in 65 s, f = 411.086. Structure annealed in 64 s, f = 426.577. Structure annealed in 65 s, f = 419.659. Structure annealed in 64 s, f = 436.650. Structure annealed in 66 s, f = 410.412. Structure annealed in 63 s, f = 414.087. Structure annealed in 64 s, f = 416.028. Structure annealed in 63 s, f = 399.986. Structure annealed in 62 s, f = 409.994. Structure annealed in 62 s, f = 428.101. Structure annealed in 65 s, f = 402.773. Structure annealed in 66 s, f = 608.661. Structure annealed in 64 s, f = 412.336. Structure annealed in 63 s, f = 423.415. Structure annealed in 66 s, f = 439.183. Structure annealed in 65 s, f = 447.501. Structure annealed in 64 s, f = 416.913. Structure annealed in 62 s, f = 432.355. Structure annealed in 64 s, f = 401.520. Structure annealed in 64 s, f = 432.513. Structure annealed in 64 s, f = 426.803. Structure annealed in 64 s, f = 420.116. Structure annealed in 67 s, f = 470.475. Structure annealed in 61 s, f = 449.729. Structure annealed in 65 s, f = 430.865. Structure annealed in 63 s, f = 409.148. Structure annealed in 64 s, f = 403.975. Structure annealed in 65 s, f = 430.087. Structure annealed in 64 s, f = 398.608. Structure annealed in 64 s, f = 441.850. Structure annealed in 64 s, f = 407.835. Structure annealed in 65 s, f = 442.127. Structure annealed in 62 s, f = 447.027. Structure annealed in 65 s, f = 424.104. Structure annealed in 64 s, f = 410.265. Structure annealed in 65 s, f = 472.665. Structure annealed in 65 s, f = 489.237. Structure annealed in 64 s, f = 421.878. Structure annealed in 67 s, f = 412.135. Structure annealed in 61 s, f = 428.194. Structure annealed in 64 s, f = 420.851. Structure annealed in 64 s, f = 409.744. Structure annealed in 64 s, f = 430.968. Structure annealed in 64 s, f = 434.516. Structure annealed in 64 s, f = 412.798. Structure annealed in 64 s, f = 437.027. Structure annealed in 63 s, f = 428.021. Structure annealed in 65 s, f = 420.918. Structure annealed in 64 s, f = 427.468. Structure annealed in 62 s, f = 407.152. Structure annealed in 65 s, f = 409.909. Structure annealed in 65 s, f = 438.166. Structure annealed in 60 s, f = 408.730. Structure annealed in 65 s, f = 450.248. Structure annealed in 64 s, f = 426.474. Structure annealed in 62 s, f = 408.736. Structure annealed in 65 s, f = 455.141. Structure annealed in 65 s, f = 416.446. Structure annealed in 65 s, f = 421.854. Structure annealed in 65 s, f = 466.173. Structure annealed in 65 s, f = 423.251. Structure annealed in 64 s, f = 458.450. Structure annealed in 63 s, f = 426.240. Structure annealed in 61 s, f = 412.345. Structure annealed in 62 s, f = 408.879. 100 structures finished in 1617 s (16 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 397.65 388 0.1456 5.41 311 184.5 1.00 83 8.2899 51.22 2 398.16 356 0.1455 5.57 322 186.5 1.01 78 8.1435 40.85 3 398.61 349 0.1475 5.43 328 182.4 1.10 86 8.1061 41.54 4 399.73 386 0.1452 5.54 301 183.0 1.10 73 8.2136 43.27 5 399.99 393 0.1463 5.65 294 187.4 0.97 82 8.4371 43.29 6 401.02 356 0.1464 5.59 284 183.7 1.15 78 7.9505 47.47 7 401.52 376 0.1452 5.36 323 190.3 1.09 78 8.5495 52.81 8 402.77 372 0.1463 5.43 320 190.9 1.19 76 7.9946 43.49 9 403.97 375 0.1464 5.59 307 187.9 1.14 78 7.4757 43.91 10 404.67 383 0.1451 5.37 309 192.8 1.14 80 8.2195 48.42 11 405.92 368 0.1454 5.39 310 191.5 1.08 83 8.3160 48.46 12 407.15 357 0.1477 5.61 299 183.8 1.14 81 7.9320 46.40 13 407.25 382 0.1469 5.28 323 188.6 1.06 75 8.2549 49.78 14 407.68 394 0.1475 5.61 295 188.3 1.09 92 8.5376 44.81 15 407.79 371 0.1450 5.38 334 192.8 1.14 81 8.3961 49.64 16 407.83 357 0.1490 5.77 303 182.2 0.92 72 7.9434 55.10 17 408.73 388 0.1461 5.32 314 190.2 1.19 79 8.0217 45.28 18 408.74 392 0.1477 5.54 337 192.3 1.13 81 8.1027 40.51 19 408.88 375 0.1483 5.78 332 191.7 0.94 84 8.1314 44.04 20 409.15 388 0.1478 5.30 318 187.0 1.01 96 8.9023 54.07 Ave 404.36 375 0.1465 5.50 313 187.9 1.08 81 8.1959 46.72 +/- 3.96 14 0.0012 0.14 14 3.6 0.08 6 0.2893 4.25 Min 397.65 349 0.1450 5.28 284 182.2 0.92 72 7.4757 40.51 Max 409.15 394 0.1490 5.78 337 192.8 1.19 96 8.9023 55.10 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 1662 s =================== NOE assignment cycle 7 =================== 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 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 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, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle6.upl" read, 4572 upper limits, 5556 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11427 upper limits, 11427 assignments. 1293 of 5312 peaks, 1435 of 6137 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1254 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. 3513 of 5312 peaks, 4113 of 6137 assignments selected. Peak list "c13no-cycle7.peaks" written, 3513 peaks, 3734 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. 281 of 5312 peaks, 328 of 6137 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 247 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. 225 of 5312 peaks, 261 of 6137 assignments selected. Peak list "fc12no-cycle7.peaks" written, 225 peaks, 157 assignments. Peak list "fc12no-cycle7-ref.peaks" written, 225 peaks, 21 assignments. 4066 upper limits added, 33/206 at lower/upper bound, average 4.11 A. 1106 duplicate distance constraints deleted. 549 ambiguous distance constraints replaced by 894 unambiguous ones. 1015 distance constraints deleted. 2290 symmetric dimer distance constraints added. 48 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4532 upper limits, 4532 assignments. Distance bounds: -2.99 A: 192 4.2% 3.00-3.99 A: 1380 30.5% 4.00-4.99 A: 1724 38.0% 5.00-5.99 A: 1234 27.2% 6.00- A: 0 0.0% All: 4532 100.0% 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 Distance constraint file "cycle7.upl" read, 4532 upper limits, 4532 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 58 s, f = 310.959. Structure annealed in 59 s, f = 311.630. Structure annealed in 57 s, f = 382.998. Structure annealed in 59 s, f = 314.214. Structure annealed in 58 s, f = 304.246. Structure annealed in 59 s, f = 311.528. Structure annealed in 59 s, f = 308.817. Structure annealed in 59 s, f = 311.698. Structure annealed in 60 s, f = 319.718. Structure annealed in 58 s, f = 303.140. Structure annealed in 59 s, f = 303.536. Structure annealed in 55 s, f = 312.714. Structure annealed in 56 s, f = 315.485. Structure annealed in 58 s, f = 307.263. Structure annealed in 59 s, f = 289.005. Structure annealed in 58 s, f = 310.598. Structure annealed in 58 s, f = 309.244. Structure annealed in 56 s, f = 321.738. Structure annealed in 58 s, f = 306.203. Structure annealed in 58 s, f = 385.798. Structure annealed in 59 s, f = 312.323. Structure annealed in 59 s, f = 311.827. Structure annealed in 60 s, f = 307.682. Structure annealed in 59 s, f = 300.777. Structure annealed in 58 s, f = 306.863. Structure annealed in 57 s, f = 310.517. Structure annealed in 59 s, f = 307.741. Structure annealed in 59 s, f = 324.358. Structure annealed in 57 s, f = 303.114. Structure annealed in 60 s, f = 305.706. Structure annealed in 59 s, f = 316.869. Structure annealed in 58 s, f = 313.037. Structure annealed in 57 s, f = 319.958. Structure annealed in 60 s, f = 334.244. Structure annealed in 60 s, f = 486.704. Structure annealed in 57 s, f = 307.403. Structure annealed in 58 s, f = 314.970. Structure annealed in 57 s, f = 303.360. Structure annealed in 57 s, f = 304.818. Structure annealed in 58 s, f = 308.030. Structure annealed in 57 s, f = 294.840. Structure annealed in 56 s, f = 317.101. Structure annealed in 60 s, f = 322.416. Structure annealed in 58 s, f = 322.306. Structure annealed in 58 s, f = 307.765. Structure annealed in 58 s, f = 309.173. Structure annealed in 57 s, f = 381.441. Structure annealed in 59 s, f = 321.096. Structure annealed in 56 s, f = 315.695. Structure annealed in 56 s, f = 304.771. Structure annealed in 58 s, f = 308.261. Structure annealed in 57 s, f = 309.546. Structure annealed in 56 s, f = 300.847. Structure annealed in 56 s, f = 320.448. Structure annealed in 59 s, f = 399.317. Structure annealed in 54 s, f = 297.397. Structure annealed in 58 s, f = 311.405. Structure annealed in 58 s, f = 304.291. Structure annealed in 57 s, f = 316.692. Structure annealed in 59 s, f = 318.337. Structure annealed in 58 s, f = 305.898. Structure annealed in 60 s, f = 326.712. Structure annealed in 58 s, f = 303.896. Structure annealed in 57 s, f = 290.231. Structure annealed in 57 s, f = 312.245. Structure annealed in 59 s, f = 304.942. Structure annealed in 58 s, f = 302.351. Structure annealed in 56 s, f = 304.216. Structure annealed in 59 s, f = 318.720. Structure annealed in 58 s, f = 331.938. Structure annealed in 57 s, f = 318.081. Structure annealed in 59 s, f = 311.723. Structure annealed in 58 s, f = 324.283. Structure annealed in 57 s, f = 313.233. Structure annealed in 59 s, f = 306.690. Structure annealed in 58 s, f = 300.355. Structure annealed in 56 s, f = 310.721. Structure annealed in 57 s, f = 327.641. Structure annealed in 58 s, f = 315.019. Structure annealed in 57 s, f = 323.996. Structure annealed in 59 s, f = 317.622. Structure annealed in 58 s, f = 321.809. Structure annealed in 58 s, f = 306.346. Structure annealed in 58 s, f = 317.483. Structure annealed in 58 s, f = 339.181. Structure annealed in 57 s, f = 291.917. Structure annealed in 58 s, f = 317.037. Structure annealed in 59 s, f = 315.388. Structure annealed in 59 s, f = 303.696. Structure annealed in 58 s, f = 303.159. Structure annealed in 59 s, f = 363.187. Structure annealed in 57 s, f = 300.199. Structure annealed in 55 s, f = 311.762. Structure annealed in 59 s, f = 314.589. Structure annealed in 59 s, f = 313.814. Structure annealed in 58 s, f = 368.763. Structure annealed in 58 s, f = 291.490. Structure annealed in 55 s, f = 314.845. Structure annealed in 55 s, f = 321.324. Structure annealed in 57 s, f = 313.050. 100 structures finished in 1462 s (14 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 289.01 317 0.1374 4.95 233 149.5 1.04 79 7.6445 34.00 2 290.23 329 0.1369 4.88 246 152.8 1.04 82 7.6154 34.83 3 291.49 314 0.1371 4.90 257 153.5 1.06 77 7.5374 34.93 4 291.92 346 0.1371 4.74 254 153.0 1.06 78 7.5707 35.68 5 294.84 347 0.1376 4.82 252 152.7 0.97 73 7.7552 40.28 6 297.40 339 0.1384 4.77 245 157.2 1.03 81 7.8444 37.24 7 300.20 354 0.1392 4.92 263 160.5 1.00 78 8.0297 40.64 8 300.36 309 0.1383 4.89 253 161.1 0.92 83 8.0211 38.53 9 300.78 364 0.1382 4.81 258 161.8 1.05 72 7.8889 36.80 10 300.85 325 0.1387 4.68 264 153.4 1.07 80 7.8325 34.89 11 302.35 364 0.1391 4.64 257 159.7 1.04 84 7.6787 36.04 12 303.11 381 0.1394 4.69 252 158.7 1.00 77 7.6722 38.60 13 303.14 351 0.1382 4.53 274 162.0 1.11 85 7.8798 37.79 14 303.16 335 0.1386 4.96 270 159.8 1.04 80 8.0869 42.67 15 303.36 370 0.1379 4.60 269 160.0 1.07 92 7.8615 30.91 16 303.54 323 0.1390 4.97 267 162.5 1.00 80 8.0602 40.60 17 303.69 349 0.1393 4.85 267 161.5 1.07 78 8.2322 47.64 18 303.90 341 0.1381 4.58 278 164.1 1.05 88 7.9550 40.61 19 304.22 350 0.1408 5.00 251 156.5 1.05 74 7.9453 39.35 20 304.25 350 0.1408 4.90 262 159.8 1.04 81 7.6417 34.23 Ave 299.59 343 0.1385 4.80 259 158.0 1.04 80 7.8377 37.81 +/- 5.04 19 0.0011 0.14 11 4.0 0.04 5 0.1890 3.63 Min 289.01 309 0.1369 4.53 233 149.5 0.92 72 7.5374 30.91 Max 304.25 381 0.1408 5.00 278 164.1 1.11 92 8.2322 47.64 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 1509 s =================== Final structure calculation =================== 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 PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 4532 upper limits, 4532 assignments. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 38 PRO HB2 HB3 0.5295 20 ******************** swapped 40 PRO HD2 HD3 0.2029 20 -------------------- as input 41 GLU HB2 HB3 0.4971 20 ******************** swapped 44 ARG HB2 HB3 0.3078 20 -------------------- as input 47 PHE HB2 HB3 1.1713 20 -------------------- as input 51 HIS HB2 HB3 0.5627 20 ******************** swapped 58 PRO HB2 HB3 11.3144 20 -------------------- as input 59 GLN HE21 HE22 0.2512 20 -------------------- as input 60 GLU HB2 HB3 2.9262 20 ******************** swapped 62 LEU HB2 HB3 4.2863 20 ******************** swapped 64 GLN HE21 HE22 2.2195 20 -------------------- as input 66 ARG HD2 HD3 0.2812 20 -------------------- as input 69 CYS HB2 HB3 3.3809 20 -------------------- as input 70 ARG HG2 HG3 2.0260 20 -------------------- as input 70 ARG HD2 HD3 0.7556 20 -------------------- as input 71 GLN HG2 HG3 0.8397 20 ******************** swapped 72 TRP HB2 HB3 4.7165 20 ******************** swapped 73 LEU HB2 HB3 3.1256 20 -------------------- as input 74 ARG HB2 HB3 0.5132 20 -------------------- as input 75 PRO HD2 HD3 2.9447 20 -------------------- as input 78 ARG HB2 HB3 1.6112 20 ******************** swapped 80 LYS HB2 HB3 0.5076 20 ******************** swapped 81 GLU HB2 HB3 0.2879 20 ******************** swapped 83 MET HB2 HB3 0.8781 20 ******************** swapped 83 MET HG2 HG3 3.9393 20 ******************** swapped 92 PHE HB2 HB3 1.3696 20 ******************** swapped 93 LEU HB2 HB3 0.8050 20 -------------------- as input 94 GLY HA2 HA3 1.3563 20 ******************** swapped 96 LEU HB2 HB3 9.5305 20 -------------------- as input 97 PRO HB2 HB3 0.8251 20 -------------------- as input 97 PRO HD2 HD3 1.8906 20 ******************** swapped 100 ILE HG12 HG13 1.5407 20 ******************** swapped 101 GLN HB2 HB3 1.1003 20 -------------------- as input 101 GLN HG2 HG3 3.3995 20 ******************** swapped 101 GLN HE21 HE22 5.3295 20 -------------------- as input 103 ARG HB2 HB3 0.3917 20 -------------------- as input 105 GLN HE21 HE22 2.0237 20 -------------------- as input 109 PRO HB2 HB3 1.7041 20 ******************** swapped 109 PRO HG2 HG3 1.1689 20 -------------------- as input 110 GLY HA2 HA3 0.3531 20 ******************** swapped 112 PRO HB2 HB3 2.4439 20 -------------------- as input 112 PRO HG2 HG3 2.1270 20 -------------------- as input 112 PRO HD2 HD3 4.4173 20 -------------------- as input 113 GLU HB2 HB3 0.4359 20 -------------------- as input 113 GLU HG2 HG3 0.2531 20 -------------------- as input 114 GLU HG2 HG3 1.4576 20 ******************** swapped 118 LEU HB2 HB3 0.6255 20 -------------------- as input 118 LEU QD1 QD2 1.2537 20 -------------------- as input 338 PRO HB2 HB3 0.5485 20 ******************** swapped 340 PRO HD2 HD3 0.2521 20 -------------------- as input 341 GLU HB2 HB3 0.5091 20 ******************** swapped 347 PHE HB2 HB3 1.5481 20 -------------------- as input 358 PRO HB2 HB3 10.8076 20 -------------------- as input 359 GLN HE21 HE22 0.6919 20 -------------------- as input 360 GLU HB2 HB3 2.3682 20 ******************** swapped 362 LEU HB2 HB3 3.7655 20 ******************** swapped 364 GLN HB2 HB3 0.2879 20 -------------------- as input 364 GLN HG2 HG3 1.0343 20 ******************** swapped 364 GLN HE21 HE22 3.0721 20 -------------------- as input 366 ARG HD2 HD3 0.6374 20 -------------------- as input 367 GLU HG2 HG3 2.6116 20 -------------------- as input 369 CYS HB2 HB3 2.9491 20 -------------------- as input 371 GLN HG2 HG3 0.4941 20 ******************** swapped 372 TRP HB2 HB3 5.1276 20 ******************** swapped 373 LEU HB2 HB3 3.9482 20 -------------------- as input 373 LEU QD1 QD2 8.8767 20 ******************** swapped 374 ARG HB2 HB3 0.3542 20 -------------------- as input 375 PRO HD2 HD3 2.8815 20 -------------------- as input 378 ARG HB2 HB3 1.5545 20 ******************** swapped 378 ARG HD2 HD3 0.9030 20 ******************** swapped 380 LYS HB2 HB3 0.3612 20 ******************** swapped 381 GLU HB2 HB3 0.2464 20 ******************** swapped 383 MET HB2 HB3 0.9037 20 ******************** swapped 383 MET HG2 HG3 3.7294 20 ******************** swapped 392 PHE HB2 HB3 1.3606 20 ******************** swapped 393 LEU HB2 HB3 0.4186 20 -------------------- as input 394 GLY HA2 HA3 1.4732 20 ******************** swapped 396 LEU HB2 HB3 9.1534 20 -------------------- as input 397 PRO HB2 HB3 0.8137 20 -------------------- as input 397 PRO HD2 HD3 2.1290 20 ******************** swapped 400 ILE HG12 HG13 1.5494 20 ******************** swapped 401 GLN HB2 HB3 1.1210 20 -------------------- as input 401 GLN HG2 HG3 3.5135 20 ******************** swapped 401 GLN HE21 HE22 5.5872 20 -------------------- as input 403 ARG HB2 HB3 0.6428 20 -------------------- as input 405 GLN HE21 HE22 2.0474 20 -------------------- as input 409 PRO HB2 HB3 1.9076 20 ******************** swapped 409 PRO HG2 HG3 1.2787 20 -------------------- as input 410 GLY HA2 HA3 0.3530 20 ******************** swapped 412 PRO HB2 HB3 2.5715 20 -------------------- as input 412 PRO HG2 HG3 2.1038 20 -------------------- as input 412 PRO HD2 HD3 4.7188 20 -------------------- as input 413 GLU HB2 HB3 0.4368 20 -------------------- as input 413 GLU HG2 HG3 0.4028 20 -------------------- as input 414 GLU HG2 HG3 1.2263 20 ******************** swapped 418 LEU HB2 HB3 0.4754 20 -------------------- as input 418 LEU QD1 QD2 11.0359 20 -------------------- as input 97 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 97 stereospecific assignments. Number of modified constraints: 4767 Distance constraint file "final.upl" written, 4767 upper limits, 4767 assignments. Distance bounds: -2.99 A: 223 4.7% 3.00-3.99 A: 1470 30.8% 4.00-4.99 A: 1861 39.0% 5.00-5.99 A: 1213 25.4% 6.00- A: 0 0.0% All: 4767 100.0% 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 97 stereospecific assignments defined. Distance constraint file "final.upl" read, 4767 upper limits, 4767 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 60 s, f = 268.400. Structure annealed in 60 s, f = 274.494. Structure annealed in 62 s, f = 278.892. Structure annealed in 60 s, f = 270.234. Structure annealed in 59 s, f = 272.275. Structure annealed in 60 s, f = 269.800. Structure annealed in 61 s, f = 271.261. Structure annealed in 61 s, f = 271.893. Structure annealed in 60 s, f = 272.385. Structure annealed in 60 s, f = 312.550. Structure annealed in 59 s, f = 275.297. Structure annealed in 60 s, f = 279.770. Structure annealed in 65 s, f = 271.202. Structure annealed in 60 s, f = 268.353. Structure annealed in 60 s, f = 268.047. Structure annealed in 64 s, f = 267.286. Structure annealed in 59 s, f = 270.176. Structure annealed in 59 s, f = 273.462. Structure annealed in 59 s, f = 268.865. Structure annealed in 61 s, f = 274.467. Structure annealed in 59 s, f = 275.180. Structure annealed in 59 s, f = 276.340. Structure annealed in 66 s, f = 336.723. Structure annealed in 60 s, f = 269.197. Structure annealed in 60 s, f = 297.371. Structure annealed in 64 s, f = 281.366. Structure annealed in 59 s, f = 277.152. Structure annealed in 62 s, f = 282.680. Structure annealed in 64 s, f = 275.769. Structure annealed in 60 s, f = 275.949. Structure annealed in 61 s, f = 330.806. Structure annealed in 62 s, f = 268.723. Structure annealed in 64 s, f = 268.633. Structure annealed in 63 s, f = 275.738. Structure annealed in 59 s, f = 270.085. Structure annealed in 60 s, f = 275.181. Structure annealed in 61 s, f = 278.202. Structure annealed in 60 s, f = 273.454. Structure annealed in 62 s, f = 270.942. Structure annealed in 60 s, f = 266.869. Structure annealed in 59 s, f = 276.797. Structure annealed in 59 s, f = 279.033. Structure annealed in 59 s, f = 264.157. Structure annealed in 59 s, f = 265.031. Structure annealed in 60 s, f = 277.366. Structure annealed in 64 s, f = 324.896. Structure annealed in 60 s, f = 279.826. Structure annealed in 59 s, f = 269.404. Structure annealed in 60 s, f = 276.989. Structure annealed in 61 s, f = 276.187. Structure annealed in 59 s, f = 276.889. Structure annealed in 59 s, f = 274.051. Structure annealed in 60 s, f = 271.836. Structure annealed in 59 s, f = 280.168. Structure annealed in 60 s, f = 267.848. Structure annealed in 60 s, f = 272.442. Structure annealed in 60 s, f = 273.464. Structure annealed in 62 s, f = 319.609. Structure annealed in 59 s, f = 273.091. Structure annealed in 61 s, f = 271.758. Structure annealed in 61 s, f = 277.722. Structure annealed in 59 s, f = 275.114. Structure annealed in 61 s, f = 270.534. Structure annealed in 59 s, f = 272.639. Structure annealed in 59 s, f = 277.413. Structure annealed in 60 s, f = 266.597. Structure annealed in 58 s, f = 278.921. Structure annealed in 61 s, f = 272.922. Structure annealed in 59 s, f = 278.924. Structure annealed in 60 s, f = 276.483. Structure annealed in 60 s, f = 264.706. Structure annealed in 60 s, f = 272.755. Structure annealed in 62 s, f = 281.187. Structure annealed in 59 s, f = 278.384. Structure annealed in 63 s, f = 272.143. Structure annealed in 64 s, f = 285.919. Structure annealed in 61 s, f = 331.842. Structure annealed in 60 s, f = 264.849. Structure annealed in 59 s, f = 273.936. Structure annealed in 60 s, f = 270.483. Structure annealed in 64 s, f = 269.835. Structure annealed in 65 s, f = 271.462. Structure annealed in 64 s, f = 269.699. Structure annealed in 60 s, f = 270.956. Structure annealed in 63 s, f = 274.085. Structure annealed in 62 s, f = 268.729. Structure annealed in 61 s, f = 266.674. Structure annealed in 63 s, f = 269.821. Structure annealed in 64 s, f = 281.080. Structure annealed in 63 s, f = 268.088. Structure annealed in 59 s, f = 275.358. Structure annealed in 61 s, f = 324.625. Structure annealed in 60 s, f = 278.448. Structure annealed in 60 s, f = 269.343. Structure annealed in 60 s, f = 277.323. Structure annealed in 60 s, f = 276.133. Structure annealed in 59 s, f = 276.597. Structure annealed in 59 s, f = 277.001. Structure annealed in 59 s, f = 269.992. Structure annealed in 60 s, f = 271.209. 100 structures finished in 1527 s (15 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 264.16 295 0.1069 4.52 233 142.0 0.99 75 7.4927 34.12 2 264.71 282 0.1074 4.66 230 140.1 1.04 79 7.4170 35.69 3 264.85 268 0.1081 4.85 223 141.4 1.04 73 7.2954 34.10 4 265.03 298 0.1085 4.88 219 139.5 1.05 71 7.5644 36.00 5 266.60 290 0.1084 5.00 219 142.5 1.03 70 7.9443 39.33 6 266.67 279 0.1083 5.00 221 140.9 1.05 74 7.9712 39.22 7 266.87 301 0.1078 4.72 219 140.8 1.07 71 7.9606 37.40 8 267.29 274 0.1089 4.90 230 142.1 1.06 76 7.4649 35.78 9 267.85 319 0.1080 4.50 226 141.9 1.06 74 7.7032 34.98 10 268.05 290 0.1084 4.91 236 144.5 1.00 68 7.8123 42.33 11 268.09 281 0.1081 4.67 235 141.4 1.05 75 7.2449 32.66 12 268.35 298 0.1088 4.91 232 139.3 1.08 79 7.6973 37.51 13 268.40 290 0.1091 4.95 224 139.5 1.02 79 7.9584 38.41 14 268.63 300 0.1076 4.56 240 140.7 1.04 76 7.5446 36.19 15 268.72 293 0.1081 4.54 233 143.5 1.04 73 7.2728 33.69 16 268.73 307 0.1079 4.49 225 137.3 0.97 78 7.6868 39.75 17 268.86 290 0.1091 5.01 223 143.2 1.04 72 7.8174 38.73 18 269.20 282 0.1087 4.94 226 141.7 1.07 75 7.8054 38.62 19 269.34 313 0.1071 4.48 236 145.2 1.05 69 7.9894 37.81 20 269.40 305 0.1081 4.60 227 142.1 1.02 73 7.5034 38.91 Ave 267.49 293 0.1082 4.75 228 141.5 1.04 74 7.6573 37.06 +/- 1.62 13 0.0006 0.19 6 1.8 0.03 3 0.2414 2.39 Min 264.16 268 0.1069 4.48 219 137.3 0.97 68 7.2449 32.66 Max 269.40 319 0.1091 5.01 240 145.2 1.08 79 7.9894 42.33 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 124 22 3 3 (SER 36, ASP 37, GLU 125) 2 121 29 2 0 3 123 27 2 0 4 124 25 3 0 5 124 26 2 0 6 121 27 3 1 (ASP 37) 7 123 25 3 1 (ASP 37) 8 127 19 6 0 9 124 25 2 1 (GLU 125) 10 122 28 2 0 11 124 25 3 0 12 122 25 4 1 (ASP 37) 13 123 27 2 0 14 120 27 4 1 (ASP 37) 15 122 24 5 1 (ASP 337) 16 124 24 4 0 17 120 29 3 0 18 127 21 4 0 19 124 25 3 0 20 122 26 4 0 all 81.0% 16.6% 2.1% 0.3% Postscript file "rama.ps" written. Computation time for final structure calculation: 1564 s Total computation time: 25143 s