Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 15-Jun-2005 10:21:21 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node9.biochem.wisc.edu - 2 CPUs)... Executing hboot on n5 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n6 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n7 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n8 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n9 (cesg-node4.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... n5... n6... n7... n8... n9... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/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 cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar,fc12no prot=znf42 keep=KEEP ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar,fc12no format= prot=znf42 ------------------------------------------------------------ Proton list: znf42 - peakcheck: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 1976 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" 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 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1976 chemical shifts. - peakcheck: read peaks n15no format= Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - peakcheck: atom shift unusual 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. - peakcheck: peaks fit 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 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1976 chemical shifts. - peakcheck: read peaks c13no format= Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - peakcheck: peaks fit 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 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1976 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - peakcheck: peaks fit 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 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1976 chemical shifts. - peakcheck: read peaks fc12no format= Peak list "fc12no.peaks" read, 332 peaks, 156 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 156 0.000 -0.001 0.029 0.008 0 0.030 2 330 0.000 0.000 0.010 0.003 0 0.030 3 330 0.000 0.000 0.000 0.000 0 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - noeassign: cisprocheck 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 - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 219 residues. - init: molecules define 35..128 335..428 Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 10 s, f = 6.73478. Structure minimized in 9 s, f = 7.93175. Structure minimized in 9 s, f = 4.15069. Structure minimized in 10 s, f = 8.66926. Structure minimized in 11 s, f = 8.70357. Structure minimized in 10 s, f = 8.56778. Structure minimized in 11 s, f = 4.75644. Structure minimized in 10 s, f = 2.41056. Structure minimized in 10 s, f = 7.74588. Structure minimized in 8 s, f = 3.31095. Structure minimized in 22 s, f = 4.66734. Structure minimized in 12 s, f = 3.62931. Structure minimized in 9 s, f = 4.39990. Structure minimized in 11 s, f = 13.1271. Structure minimized in 11 s, f = 14.2841. Structure minimized in 8 s, f = 7.76651. Structure minimized in 12 s, f = 2.85365. Structure minimized in 8 s, f = 5.10695. Structure minimized in 11 s, f = 3.45201. Structure minimized in 10 s, f = 11.7834. Structure minimized in 12 s, f = 8.66439. Structure minimized in 10 s, f = 4.05682. Structure minimized in 10 s, f = 3.81143. Structure minimized in 12 s, f = 4.29389. Structure minimized in 11 s, f = 3.39895. Structure minimized in 20 s, f = 4.01638. Structure minimized in 9 s, f = 4.52782. Structure minimized in 20 s, f = 4.41289. Structure minimized in 11 s, f = 3.72437. Structure minimized in 19 s, f = 3.80277. Structure minimized in 21 s, f = 7.02325. Structure minimized in 12 s, f = 5.38036. Structure minimized in 11 s, f = 8.75841. Structure minimized in 8 s, f = 7.38648. Structure minimized in 9 s, f = 3.75894. Structure minimized in 11 s, f = 12.7839. Structure minimized in 14 s, f = 9.83264. Structure minimized in 10 s, f = 8.93896. Structure minimized in 9 s, f = 4.08788. Structure minimized in 19 s, f = 9.92357. Structure minimized in 11 s, f = 10.9125. Structure minimized in 9 s, f = 7.81689. Structure minimized in 23 s, f = 4.95715. Structure minimized in 11 s, f = 3.46656. Structure minimized in 13 s, f = 10.0485. Structure minimized in 9 s, f = 4.36488. Structure minimized in 9 s, f = 7.96890. Structure minimized in 11 s, f = 9.07436. Structure minimized in 13 s, f = 10.3992. Structure minimized in 10 s, f = 7.85579. Structure minimized in 11 s, f = 10.7555. Structure minimized in 20 s, f = 4.25611. Structure minimized in 12 s, f = 8.55701. Structure minimized in 12 s, f = 3.22359. Structure minimized in 8 s, f = 8.23376. Structure minimized in 11 s, f = 2.58805. Structure minimized in 10 s, f = 3.81170. Structure minimized in 18 s, f = 5.11696. Structure minimized in 9 s, f = 3.78748. Structure minimized in 10 s, f = 9.38040. Structure minimized in 11 s, f = 9.25620. Structure minimized in 16 s, f = 2.89905. Structure minimized in 12 s, f = 6.98290. Structure minimized in 21 s, f = 4.98865. Structure minimized in 10 s, f = 6.94840. Structure minimized in 9 s, f = 8.06566. Structure minimized in 9 s, f = 2.49201. Structure minimized in 11 s, f = 9.80414. Structure minimized in 17 s, f = 8.86736. Structure minimized in 8 s, f = 3.76600. Structure minimized in 13 s, f = 7.49077. Structure minimized in 17 s, f = 11.1864. Structure minimized in 10 s, f = 4.13894. Structure minimized in 22 s, f = 7.47019. Structure minimized in 20 s, f = 8.78462. Structure minimized in 10 s, f = 8.19828. Structure minimized in 10 s, f = 9.54810. Structure minimized in 9 s, f = 3.73258. Structure minimized in 20 s, f = 9.80339. Structure minimized in 9 s, f = 4.59017. Structure minimized in 10 s, f = 8.28254. Structure minimized in 10 s, f = 8.60988. Structure minimized in 21 s, f = 7.13706. Structure minimized in 20 s, f = 3.82745. Structure minimized in 21 s, f = 15.6718. Structure minimized in 12 s, f = 8.94507. Structure minimized in 8 s, f = 12.7613. Structure minimized in 8 s, f = 11.3657. Structure minimized in 12 s, f = 3.28691. Structure minimized in 10 s, f = 5.30642. Structure minimized in 10 s, f = 4.06212. Structure minimized in 10 s, f = 3.81400. Structure minimized in 10 s, f = 3.27598. Structure minimized in 22 s, f = 3.45883. Structure minimized in 19 s, f = 7.27523. Structure minimized in 13 s, f = 9.04647. Structure minimized in 12 s, f = 5.78867. Structure minimized in 22 s, f = 3.82534. Structure minimized in 22 s, f = 3.74033. Structure minimized in 13 s, f = 4.86588. 100 structures finished in 87 s (0 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 31549 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 31549 upper limits, 31549 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 219 residues. - init: molecules define 35..128 335..428 Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 - noeassign: calibration prot=znf42 peaks=n15no,c13no,c13ar,fc12no format= consta nt= dref=4.0 - calibration: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 1976 chemical shifts. - calibration: read peaks n15no format= Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - calibration: peaks select "** list=1" 1293 of 1293 peaks, 1293 of 1293 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1293 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. - calibration: caltab 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% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1976 chemical shifts. - calibration: read peaks c13no format= append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - calibration: peaks select "** list=2" 3513 of 4806 peaks, 3513 of 4806 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3513 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. - calibration: caltab 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% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1976 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - calibration: peaks select "** list=3" 281 of 5087 peaks, 281 of 5087 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 281 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. - calibration: caltab 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% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1976 chemical shifts. - calibration: read peaks fc12no format= append Peak list "fc12no.peaks" read, 332 peaks, 156 assignments. - calibration: peaks select "** list=4" 332 of 5419 peaks, 332 of 5419 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 332 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 4: 5.04E+06 Upper limit set for 332 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 12 3.6% 3.00-3.99 A: 174 52.4% 4.00-4.99 A: 134 40.4% 5.00-5.99 A: 10 3.0% 6.00- A: 0 0.0% All: 332 100.0% - calibration: peaks select ** 5419 of 5419 peaks, 5419 of 5419 assignments selected. - NOEASSIGN:KEEP: peaks select "*,* levels=175..400" 52 of 5419 peaks, 52 of 5419 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5367 peaks deleted. - noeassign: peaks select "! *, *" 5367 of 5419 peaks, 5367 of 5419 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 4644 upper limits added, 36/44 at lower/upper bound, average 4.02 A. - noeassign: distance unique 116 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 1651 of 4528 distance constraints, 7432 of 15923 assignments selected. - noeassign: distance combine sort=individual equal 1651 constraints: 3 unchanged, 1648 combined, 0 deleted. - noeassign: distance select "*, *" 4528 of 4528 distance constraints, 23335 of 23335 assignments selected. - noeassign: distance multiple 1111 distance constraints deleted. - noeassign: molecules symmetrize 20807 symmetric dimer distance constraints added. - noeassign: distance multiple 0 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 6834 upper limits, 41614 assignments. - noeassign: caltab Distance bounds: -2.99 A: 344 5.0% 3.00-3.99 A: 4154 60.8% 4.00-4.99 A: 2090 30.6% 5.00-5.99 A: 238 3.5% 6.00- A: 0 0.0% All: 6834 100.0% - noeassign: structcalc constraints=cycle1.upl,znf42.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 219 residues. - init: molecules define 35..128 335..428 Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 - structcalc: readdata cycle1.upl Distance constraint file "cycle1.upl" read, 6834 upper limits, 41614 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 384 s, f = 1724.20. Structure annealed in 385 s, f = 2068.94. Structure annealed in 383 s, f = 1740.48. Structure annealed in 383 s, f = 1768.49. Structure annealed in 383 s, f = 1745.58. Structure annealed in 384 s, f = 1718.28. Structure annealed in 383 s, f = 1691.53. Structure annealed in 381 s, f = 1634.50. Structure annealed in 381 s, f = 1386.82. Structure annealed in 380 s, f = 1486.77. Structure annealed in 380 s, f = 1652.90. Structure annealed in 381 s, f = 2031.95. Structure annealed in 361 s, f = 1057.29. Structure annealed in 373 s, f = 1628.93. Structure annealed in 377 s, f = 1470.83. Structure annealed in 380 s, f = 1599.72. Structure annealed in 381 s, f = 1483.05. Structure annealed in 376 s, f = 1344.54. Structure annealed in 275 s, f = 1527.91. Structure annealed in 274 s, f = 1424.47. Structure annealed in 380 s, f = 1715.03. Structure annealed in 380 s, f = 1833.57. Structure annealed in 363 s, f = 1286.50. Structure annealed in 371 s, f = 975.474. Structure annealed in 359 s, f = 1106.11. Structure annealed in 377 s, f = 1538.97. Structure annealed in 382 s, f = 1575.73. Structure annealed in 366 s, f = 1090.90. Structure annealed in 385 s, f = 1922.57. Structure annealed in 385 s, f = 1630.49. Structure annealed in 363 s, f = 892.008. Structure annealed in 365 s, f = 1071.73. Structure annealed in 381 s, f = 1788.09. Structure annealed in 382 s, f = 1798.27. Structure annealed in 380 s, f = 1320.93. Structure annealed in 376 s, f = 1375.25. Structure annealed in 377 s, f = 1576.15. Structure annealed in 360 s, f = 904.872. Structure annealed in 275 s, f = 1778.12. Structure annealed in 275 s, f = 1710.54. Structure annealed in 376 s, f = 1509.08. Structure annealed in 377 s, f = 1518.51. Structure annealed in 379 s, f = 1854.38. Structure annealed in 380 s, f = 1468.27. Structure annealed in 382 s, f = 1929.44. Structure annealed in 379 s, f = 1897.50. Structure annealed in 376 s, f = 1641.82. Structure annealed in 376 s, f = 1425.36. Structure annealed in 357 s, f = 988.437. Structure annealed in 380 s, f = 1721.58. Structure annealed in 378 s, f = 1617.07. Structure annealed in 376 s, f = 1577.00. Structure annealed in 382 s, f = 1582.10. Structure annealed in 384 s, f = 1686.52. Structure annealed in 367 s, f = 1101.15. Structure annealed in 362 s, f = 979.564. Structure annealed in 363 s, f = 965.961. Structure annealed in 380 s, f = 1645.79. Structure annealed in 271 s, f = 1260.83. Structure annealed in 267 s, f = 1177.66. Structure annealed in 378 s, f = 1651.24. Structure annealed in 375 s, f = 1518.56. Structure annealed in 376 s, f = 1707.85. Structure annealed in 378 s, f = 1305.19. Structure annealed in 375 s, f = 1764.90. Structure annealed in 361 s, f = 793.546. Structure annealed in 381 s, f = 1772.58. Structure annealed in 379 s, f = 1483.09. Structure annealed in 381 s, f = 1906.83. Structure annealed in 377 s, f = 1280.65. Structure annealed in 381 s, f = 1447.71. Structure annealed in 377 s, f = 1620.92. Structure annealed in 360 s, f = 957.770. Structure annealed in 379 s, f = 1651.55. Structure annealed in 375 s, f = 1465.79. Structure annealed in 361 s, f = 1105.97. Structure annealed in 376 s, f = 1524.92. Structure annealed in 382 s, f = 1916.98. Structure annealed in 375 s, f = 1362.35. Structure annealed in 371 s, f = 1500.69. Structure annealed in 360 s, f = 987.243. Structure annealed in 377 s, f = 1603.83. Structure annealed in 361 s, f = 955.457. Structure annealed in 374 s, f = 1469.14. Structure annealed in 373 s, f = 1298.04. Structure annealed in 377 s, f = 1502.98. Structure annealed in 379 s, f = 1664.55. Structure annealed in 379 s, f = 1667.37. Structure annealed in 375 s, f = 1306.16. Structure annealed in 380 s, f = 1747.82. Structure annealed in 359 s, f = 921.366. Structure annealed in 377 s, f = 1455.80. Structure annealed in 375 s, f = 1343.98. Structure annealed in 377 s, f = 1449.34. Structure annealed in 377 s, f = 1863.84. Structure annealed in 372 s, f = 1518.37. Structure annealed in 267 s, f = 924.075. Structure annealed in 262 s, f = 976.885. Structure annealed in 275 s, f = 1539.01. Structure annealed in 273 s, f = 1376.19. 100 structures finished in 2181 s (21 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 793.52 33 0.0786 3.12 556 296.3 0.89 97 8.8578 37.79 2 892.01 44 0.0821 2.81 631 334.2 0.98 10911.5225 54.18 3 904.87 49 0.0822 2.78 605 322.2 1.22 11814.0428 82.86 4 921.37 43 0.0823 3.45 645 337.9 1.11 12312.6003 44.89 5 924.08 45 0.0826 2.62 593 319.8 1.04 10414.7713105.82 6 955.46 49 0.0845 3.16 630 341.2 1.27 11812.8053 77.39 7 957.78 54 0.0846 3.14 693 353.2 0.96 11311.8691 54.75 8 965.96 40 0.0826 2.65 662 349.0 0.92 13415.3807 72.64 9 975.47 38 0.0814 2.65 719 382.3 1.14 13216.8968 79.04 10 976.88 53 0.0850 3.86 653 354.4 1.04 11012.9636 79.91 11 979.56 48 0.0838 2.93 696 370.2 1.20 11413.2070 53.08 12 987.24 52 0.0851 2.86 707 365.8 0.97 11612.3942 47.84 13 988.44 57 0.0860 3.00 684 358.2 1.20 12311.7946 43.75 14 1057.29 58 0.0888 3.51 756 386.6 1.04 12012.3413 74.46 15 1071.73 54 0.0866 3.39 758 399.4 1.22 12314.5837 74.61 16 1090.90 58 0.0886 3.72 657 352.3 1.03 11216.9677 86.21 17 1101.13 68 0.0886 2.94 764 399.3 1.16 12815.4600 99.78 18 1105.97 52 0.0891 3.34 733 378.2 1.22 13016.6460 78.23 19 1106.11 56 0.0876 3.35 713 377.8 1.13 12517.5215 94.94 20 1177.66 62 0.0920 3.45 836 430.0 1.20 13314.0729 67.53 Ave 996.67 51 0.0851 3.14 685 360.4 1.10 11913.8350 70.49 +/- 90.23 8 0.0032 0.35 65 30.7 0.11 10 2.1615 18.96 Min 793.52 33 0.0786 2.62 556 296.3 0.89 97 8.8578 37.79 Max 1177.66 68 0.0920 3.86 836 430.0 1.27 13417.5215105.82 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: 2526 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.0/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, 332 peaks, 156 assignments. 332 of 5419 peaks, 332 of 5419 assignments selected. Volume of 332 peaks set. Calibration constant for peak list 4: 5.04E+06 Upper limit set for 332 peaks. Distance bounds: -2.99 A: 12 3.6% 3.00-3.99 A: 174 52.4% 4.00-4.99 A: 134 40.4% 5.00-5.99 A: 10 3.0% 6.00- A: 0 0.0% All: 332 100.0% 5419 of 5419 peaks, 5419 of 5419 assignments selected. 52 of 5419 peaks, 52 of 5419 assignments selected. Assignment of 5367 peaks deleted. 5367 of 5419 peaks, 5367 of 5419 assignments selected. Distance constraint file "cycle1.upl" read, 6834 upper limits, 41614 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4509 upper limits added, 36/42 at lower/upper bound, average 4.01 A. 813 duplicate distance constraints deleted. 1370 of 3696 distance constraints, 1913 of 5519 assignments selected. 1370 constraints: 2 unchanged, 1368 combined, 0 deleted. 3696 of 3696 distance constraints, 7428 of 7428 assignments selected. 853 distance constraints deleted. 6164 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5686 upper limits, 12328 assignments. Distance bounds: -2.99 A: 336 5.9% 3.00-3.99 A: 3388 59.6% 4.00-4.99 A: 1754 30.8% 5.00-5.99 A: 202 3.6% 6.00- A: 0 0.0% All: 5686 100.0% Library file "/s/src/cyana-2.0/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, 5686 upper limits, 12328 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 153 s, f = 310.097. Structure annealed in 147 s, f = 311.106. Structure annealed in 150 s, f = 296.368. Structure annealed in 149 s, f = 302.090. Structure annealed in 153 s, f = 317.762. Structure annealed in 149 s, f = 319.774. Structure annealed in 117 s, f = 318.645. Structure annealed in 115 s, f = 292.426. Structure annealed in 146 s, f = 312.705. Structure annealed in 149 s, f = 326.507. Structure annealed in 149 s, f = 309.374. Structure annealed in 148 s, f = 298.260. Structure annealed in 149 s, f = 356.255. Structure annealed in 149 s, f = 307.748. Structure annealed in 151 s, f = 333.681. Structure annealed in 150 s, f = 317.688. Structure annealed in 153 s, f = 332.715. Structure annealed in 153 s, f = 337.090. Structure annealed in 146 s, f = 299.763. Structure annealed in 149 s, f = 297.698. Structure annealed in 147 s, f = 307.265. Structure annealed in 148 s, f = 316.544. Structure annealed in 145 s, f = 312.992. Structure annealed in 148 s, f = 304.531. Structure annealed in 150 s, f = 322.190. Structure annealed in 151 s, f = 360.694. Structure annealed in 148 s, f = 316.578. Structure annealed in 149 s, f = 317.116. Structure annealed in 141 s, f = 323.242. Structure annealed in 150 s, f = 307.337. Structure annealed in 149 s, f = 296.444. Structure annealed in 146 s, f = 303.391. Structure annealed in 150 s, f = 310.163. Structure annealed in 148 s, f = 339.574. Structure annealed in 148 s, f = 322.026. Structure annealed in 149 s, f = 327.637. Structure annealed in 149 s, f = 295.487. Structure annealed in 151 s, f = 329.440. Structure annealed in 114 s, f = 312.840. Structure annealed in 117 s, f = 299.621. Structure annealed in 148 s, f = 321.098. Structure annealed in 148 s, f = 326.059. Structure annealed in 150 s, f = 409.308. Structure annealed in 148 s, f = 312.373. Structure annealed in 148 s, f = 292.459. Structure annealed in 149 s, f = 321.268. Structure annealed in 153 s, f = 303.936. Structure annealed in 149 s, f = 297.038. Structure annealed in 151 s, f = 300.914. Structure annealed in 152 s, f = 378.583. Structure annealed in 145 s, f = 319.954. Structure annealed in 150 s, f = 304.187. Structure annealed in 151 s, f = 306.471. Structure annealed in 150 s, f = 315.126. Structure annealed in 151 s, f = 303.764. Structure annealed in 154 s, f = 328.781. Structure annealed in 153 s, f = 312.521. Structure annealed in 145 s, f = 285.455. Structure annealed in 150 s, f = 292.134. Structure annealed in 149 s, f = 283.217. Structure annealed in 148 s, f = 299.183. Structure annealed in 148 s, f = 315.320. Structure annealed in 148 s, f = 333.531. Structure annealed in 148 s, f = 327.639. Structure annealed in 147 s, f = 310.155. Structure annealed in 151 s, f = 292.186. Structure annealed in 152 s, f = 321.701. Structure annealed in 150 s, f = 291.924. Structure annealed in 148 s, f = 306.155. Structure annealed in 149 s, f = 309.129. Structure annealed in 149 s, f = 295.979. Structure annealed in 150 s, f = 317.322. Structure annealed in 144 s, f = 320.310. Structure annealed in 147 s, f = 347.360. Structure annealed in 151 s, f = 310.939. Structure annealed in 146 s, f = 299.767. Structure annealed in 117 s, f = 326.008. Structure annealed in 117 s, f = 296.009. Structure annealed in 143 s, f = 305.214. Structure annealed in 149 s, f = 309.541. Structure annealed in 148 s, f = 314.824. Structure annealed in 144 s, f = 295.999. Structure annealed in 148 s, f = 318.619. Structure annealed in 150 s, f = 315.022. Structure annealed in 148 s, f = 313.147. Structure annealed in 146 s, f = 306.969. Structure annealed in 151 s, f = 324.762. Structure annealed in 147 s, f = 311.774. Structure annealed in 152 s, f = 321.637. Structure annealed in 149 s, f = 307.223. Structure annealed in 151 s, f = 331.170. Structure annealed in 151 s, f = 313.223. Structure annealed in 152 s, f = 323.123. Structure annealed in 150 s, f = 299.711. Structure annealed in 147 s, f = 312.298. Structure annealed in 148 s, f = 322.368. Structure annealed in 116 s, f = 312.442. Structure annealed in 117 s, f = 298.292. Structure annealed in 119 s, f = 305.889. Structure annealed in 116 s, f = 348.193. 100 structures finished in 938 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 283.22 49 0.0851 2.02 187 125.7 0.75 65 5.8923 32.55 2 285.45 64 0.0863 1.90 170 120.9 0.53 65 5.8424 38.47 3 291.92 59 0.0862 2.17 188 129.5 0.58 88 6.4479 27.21 4 292.13 53 0.0850 1.86 212 138.6 0.66 57 6.4693 31.89 5 292.19 58 0.0868 1.97 184 127.4 0.60 76 6.1193 26.32 6 292.43 57 0.0859 1.96 209 137.9 0.62 68 5.9945 30.62 7 292.46 59 0.0865 1.97 193 127.5 0.62 71 6.3992 24.01 8 295.49 65 0.0870 2.08 191 127.5 0.68 70 6.0860 29.01 9 295.98 52 0.0860 2.08 213 136.5 0.58 71 6.3812 30.87 10 296.00 61 0.0875 2.10 199 127.7 0.61 74 6.1618 35.96 11 296.01 47 0.0860 1.94 191 137.0 0.70 70 6.2080 27.85 12 296.37 67 0.0871 2.00 201 133.4 0.63 69 6.1301 32.27 13 296.44 54 0.0861 2.11 227 142.2 0.58 73 5.9370 28.45 14 297.04 53 0.0865 1.84 228 138.5 0.61 62 6.0367 34.56 15 297.70 59 0.0864 1.86 196 132.8 0.62 69 6.8452 31.48 16 298.26 66 0.0886 2.24 162 123.7 0.68 70 5.8852 29.53 17 298.29 60 0.0875 2.03 187 127.2 0.66 73 6.3007 37.76 18 299.18 60 0.0871 1.84 207 134.4 0.76 67 6.1117 22.87 19 299.62 65 0.0859 1.86 212 136.7 0.84 66 6.2787 34.36 20 299.71 66 0.0878 2.13 202 133.7 0.59 62 5.7349 31.06 Ave 294.79 59 0.0866 2.00 198 131.9 0.64 69 6.1631 30.85 +/- 4.30 6 0.0008 0.12 16 5.7 0.07 6 0.2571 4.05 Min 283.22 47 0.0850 1.84 162 120.9 0.53 57 5.7349 22.87 Max 299.71 67 0.0886 2.24 228 142.2 0.84 88 6.8452 38.47 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: 1042 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.0/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, 332 peaks, 156 assignments. 332 of 5419 peaks, 332 of 5419 assignments selected. Volume of 332 peaks set. Calibration constant for peak list 4: 5.04E+06 Upper limit set for 332 peaks. Distance bounds: -2.99 A: 12 3.6% 3.00-3.99 A: 174 52.4% 4.00-4.99 A: 134 40.4% 5.00-5.99 A: 10 3.0% 6.00- A: 0 0.0% All: 332 100.0% 5419 of 5419 peaks, 5419 of 5419 assignments selected. 52 of 5419 peaks, 52 of 5419 assignments selected. Assignment of 5367 peaks deleted. 5367 of 5419 peaks, 5367 of 5419 assignments selected. Distance constraint file "cycle2.upl" read, 5686 upper limits, 12328 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4394 upper limits added, 36/38 at lower/upper bound, average 4.00 A. 990 duplicate distance constraints deleted. 791 distance constraints deleted. 3430 symmetric dimer distance constraints added. 6 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5220 upper limits, 6854 assignments. Distance bounds: -2.99 A: 260 5.0% 3.00-3.99 A: 2160 41.4% 4.00-4.99 A: 2246 43.0% 5.00-5.99 A: 542 10.4% 6.00- A: 0 0.0% All: 5220 100.0% Library file "/s/src/cyana-2.0/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, 5220 upper limits, 6854 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 132 s, f = 2397.73. Structure annealed in 133 s, f = 2433.76. Structure annealed in 139 s, f = 3065.21. Structure annealed in 138 s, f = 2952.36. Structure annealed in 137 s, f = 2940.21. Structure annealed in 136 s, f = 2853.99. Structure annealed in 138 s, f = 3035.08. Structure annealed in 143 s, f = 3168.66. Structure annealed in 138 s, f = 3538.54. Structure annealed in 138 s, f = 3153.90. Structure annealed in 136 s, f = 2969.37. Structure annealed in 131 s, f = 2439.81. Structure annealed in 134 s, f = 2708.50. Structure annealed in 136 s, f = 3092.26. Structure annealed in 135 s, f = 2501.40. Structure annealed in 132 s, f = 2508.60. Structure annealed in 132 s, f = 2316.80. Structure annealed in 138 s, f = 2937.66. Structure annealed in 107 s, f = 2989.60. Structure annealed in 103 s, f = 2679.67. Structure annealed in 134 s, f = 3312.24. Structure annealed in 138 s, f = 3010.55. Structure annealed in 133 s, f = 2676.58. Structure annealed in 137 s, f = 2948.32. Structure annealed in 133 s, f = 2350.14. Structure annealed in 135 s, f = 2778.98. Structure annealed in 133 s, f = 2520.13. Structure annealed in 136 s, f = 2945.75. Structure annealed in 137 s, f = 2825.61. Structure annealed in 134 s, f = 2488.09. Structure annealed in 132 s, f = 2713.38. Structure annealed in 134 s, f = 2350.79. Structure annealed in 134 s, f = 2751.14. Structure annealed in 132 s, f = 2519.68. Structure annealed in 141 s, f = 3281.99. Structure annealed in 133 s, f = 2428.92. Structure annealed in 134 s, f = 2389.84. Structure annealed in 135 s, f = 2749.61. Structure annealed in 106 s, f = 2839.29. Structure annealed in 108 s, f = 3023.80. Structure annealed in 135 s, f = 2992.85. Structure annealed in 135 s, f = 2959.53. Structure annealed in 136 s, f = 2769.44. Structure annealed in 132 s, f = 2532.26. Structure annealed in 137 s, f = 3052.27. Structure annealed in 135 s, f = 2526.19. Structure annealed in 134 s, f = 2632.32. Structure annealed in 133 s, f = 2963.14. Structure annealed in 134 s, f = 2908.86. Structure annealed in 139 s, f = 2765.69. Structure annealed in 133 s, f = 2474.14. Structure annealed in 138 s, f = 3088.80. Structure annealed in 137 s, f = 2835.33. Structure annealed in 135 s, f = 2808.91. Structure annealed in 137 s, f = 3083.10. Structure annealed in 132 s, f = 2494.24. Structure annealed in 136 s, f = 2948.72. Structure annealed in 140 s, f = 3054.82. Structure annealed in 135 s, f = 2942.92. Structure annealed in 130 s, f = 2460.95. Structure annealed in 136 s, f = 3214.99. Structure annealed in 137 s, f = 3094.04. Structure annealed in 132 s, f = 2993.28. Structure annealed in 138 s, f = 3085.71. Structure annealed in 132 s, f = 2547.26. Structure annealed in 138 s, f = 3036.08. Structure annealed in 136 s, f = 2988.37. Structure annealed in 138 s, f = 3296.33. Structure annealed in 141 s, f = 3324.53. Structure annealed in 134 s, f = 2498.38. Structure annealed in 135 s, f = 2897.07. Structure annealed in 135 s, f = 3206.02. Structure annealed in 139 s, f = 3183.54. Structure annealed in 136 s, f = 2844.67. Structure annealed in 132 s, f = 2682.79. Structure annealed in 136 s, f = 2896.37. Structure annealed in 106 s, f = 3038.66. Structure annealed in 103 s, f = 2598.05. Structure annealed in 132 s, f = 2410.14. Structure annealed in 134 s, f = 2723.42. Structure annealed in 134 s, f = 2999.08. Structure annealed in 136 s, f = 2965.17. Structure annealed in 134 s, f = 3018.03. Structure annealed in 136 s, f = 2705.73. Structure annealed in 135 s, f = 3076.52. Structure annealed in 137 s, f = 3107.09. Structure annealed in 137 s, f = 3109.22. Structure annealed in 137 s, f = 2970.54. Structure annealed in 134 s, f = 2516.10. Structure annealed in 134 s, f = 2613.39. Structure annealed in 137 s, f = 2962.51. Structure annealed in 138 s, f = 3262.44. Structure annealed in 134 s, f = 2299.36. Structure annealed in 134 s, f = 2907.17. Structure annealed in 136 s, f = 3170.12. Structure annealed in 133 s, f = 2488.04. Structure annealed in 102 s, f = 2429.71. Structure annealed in 107 s, f = 2966.75. Structure annealed in 104 s, f = 2398.11. Structure annealed in 105 s, f = 2522.49. 100 structures finished in 850 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2299.37 582 0.3160 6.331328 700.2 1.38 12014.2514 66.42 2 2316.80 598 0.2965 6.051528 819.1 1.82 13115.8371 66.62 3 2350.14 604 0.3009 5.981440 793.7 2.59 12915.6141 66.96 4 2350.70 605 0.3129 6.841477 768.7 1.74 13514.2063 66.09 5 2389.85 574 0.2905 6.721547 873.8 1.98 14115.4018 67.88 6 2397.73 604 0.2950 6.771512 854.4 2.40 11914.2534 55.09 7 2398.10 612 0.3015 7.721512 833.5 2.28 13814.1290 59.61 8 2410.14 591 0.2916 6.101577 880.1 2.38 13015.5844 55.85 9 2428.92 657 0.3194 6.781393 746.0 1.49 13014.9357 64.83 10 2429.71 604 0.3020 6.051506 821.9 2.26 13615.5612 66.29 11 2433.76 611 0.2952 5.931639 902.3 2.33 14114.6559 62.60 12 2440.02 576 0.2969 5.881593 880.0 2.28 13014.7152 65.36 13 2460.95 588 0.2972 5.981608 884.4 2.37 13315.3861 65.92 14 2474.14 603 0.2968 6.201626 904.4 1.91 13716.3150 66.48 15 2488.04 591 0.3001 6.461596 896.2 2.42 12914.4701 54.78 16 2488.09 620 0.2974 5.841648 907.7 2.12 13613.6190 48.52 17 2494.24 603 0.2956 6.131641 913.8 2.09 14615.1296 52.89 18 2498.38 619 0.3077 6.271588 865.3 1.72 12815.6241 64.41 19 2501.40 655 0.3061 6.371655 902.8 2.21 13515.2672 55.96 20 2508.60 654 0.3050 6.931635 889.7 2.31 13515.9326 67.91 Ave 2427.96 608 0.3012 6.371552 851.9 2.10 13315.0445 62.02 +/- 61.79 24 0.0077 0.46 88 58.5 0.32 6 0.7064 5.81 Min 2299.37 574 0.2905 5.841328 700.2 1.38 11913.6190 48.52 Max 2508.60 657 0.3194 7.721655 913.8 2.59 14616.3150 67.91 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: 923 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.0/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, 332 peaks, 156 assignments. 332 of 5419 peaks, 332 of 5419 assignments selected. Volume of 332 peaks set. Calibration constant for peak list 4: 5.04E+06 Upper limit set for 332 peaks. Distance bounds: -2.99 A: 12 3.6% 3.00-3.99 A: 174 52.4% 4.00-4.99 A: 134 40.4% 5.00-5.99 A: 10 3.0% 6.00- A: 0 0.0% All: 332 100.0% 5419 of 5419 peaks, 5419 of 5419 assignments selected. 52 of 5419 peaks, 52 of 5419 assignments selected. Assignment of 5367 peaks deleted. 5367 of 5419 peaks, 5367 of 5419 assignments selected. Distance constraint file "cycle3.upl" read, 5220 upper limits, 6854 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4381 upper limits added, 34/230 at lower/upper bound, average 4.15 A. 956 duplicate distance constraints deleted. 789 distance constraints deleted. 3848 symmetric dimer distance constraints added. 6 distance constraints deleted. Distance constraint file "cycle4.upl" written, 5266 upper limits, 7690 assignments. Distance bounds: -2.99 A: 216 4.1% 3.00-3.99 A: 1700 32.3% 4.00-4.99 A: 2138 40.6% 5.00-5.99 A: 1206 22.9% 6.00- A: 0 0.0% All: 5266 100.0% Library file "/s/src/cyana-2.0/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, 5266 upper limits, 7690 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 144 s, f = 2966.72. Structure annealed in 141 s, f = 2933.05. Structure annealed in 143 s, f = 2901.84. Structure annealed in 142 s, f = 3452.19. Structure annealed in 144 s, f = 3385.00. Structure annealed in 140 s, f = 2830.05. Structure annealed in 111 s, f = 2987.24. Structure annealed in 113 s, f = 3526.70. Structure annealed in 144 s, f = 3362.26. Structure annealed in 140 s, f = 3172.32. Structure annealed in 143 s, f = 3404.62. Structure annealed in 142 s, f = 3591.25. Structure annealed in 143 s, f = 3284.56. Structure annealed in 146 s, f = 3499.42. Structure annealed in 142 s, f = 3421.65. Structure annealed in 139 s, f = 3003.43. Structure annealed in 144 s, f = 3527.10. Structure annealed in 145 s, f = 3513.51. Structure annealed in 144 s, f = 3496.96. Structure annealed in 144 s, f = 3465.51. Structure annealed in 144 s, f = 3385.46. Structure annealed in 140 s, f = 3066.77. Structure annealed in 142 s, f = 2862.61. Structure annealed in 143 s, f = 3480.22. Structure annealed in 138 s, f = 2892.09. Structure annealed in 140 s, f = 3061.96. Structure annealed in 145 s, f = 3469.20. Structure annealed in 144 s, f = 3697.21. Structure annealed in 144 s, f = 3159.17. Structure annealed in 141 s, f = 3354.44. Structure annealed in 140 s, f = 3549.92. Structure annealed in 141 s, f = 3124.29. Structure annealed in 143 s, f = 3480.19. Structure annealed in 139 s, f = 2817.39. Structure annealed in 139 s, f = 2959.88. Structure annealed in 142 s, f = 2959.09. Structure annealed in 144 s, f = 3463.69. Structure annealed in 143 s, f = 3343.83. Structure annealed in 110 s, f = 2958.05. Structure annealed in 112 s, f = 3654.11. Structure annealed in 144 s, f = 3144.40. Structure annealed in 143 s, f = 4075.79. Structure annealed in 143 s, f = 3497.59. Structure annealed in 142 s, f = 3459.58. Structure annealed in 141 s, f = 2871.72. Structure annealed in 141 s, f = 2935.94. Structure annealed in 141 s, f = 3610.36. Structure annealed in 142 s, f = 3466.04. Structure annealed in 138 s, f = 2955.37. Structure annealed in 141 s, f = 3354.10. Structure annealed in 141 s, f = 2849.67. Structure annealed in 144 s, f = 3303.85. Structure annealed in 138 s, f = 2967.52. Structure annealed in 140 s, f = 2991.97. Structure annealed in 147 s, f = 3619.68. Structure annealed in 143 s, f = 3413.81. Structure annealed in 141 s, f = 3221.66. Structure annealed in 138 s, f = 2833.13. Structure annealed in 140 s, f = 3022.93. Structure annealed in 143 s, f = 3342.03. Structure annealed in 141 s, f = 2922.68. Structure annealed in 145 s, f = 3357.49. Structure annealed in 141 s, f = 3533.24. Structure annealed in 143 s, f = 3606.52. Structure annealed in 141 s, f = 2894.89. Structure annealed in 141 s, f = 3635.72. Structure annealed in 141 s, f = 4017.83. Structure annealed in 140 s, f = 2860.16. Structure annealed in 141 s, f = 3012.24. Structure annealed in 141 s, f = 2866.43. Structure annealed in 143 s, f = 2974.62. Structure annealed in 139 s, f = 2951.76. Structure annealed in 145 s, f = 3342.66. Structure annealed in 140 s, f = 2969.82. Structure annealed in 142 s, f = 2969.42. Structure annealed in 145 s, f = 3778.23. Structure annealed in 109 s, f = 2861.34. Structure annealed in 110 s, f = 3025.20. Structure annealed in 145 s, f = 3609.45. Structure annealed in 136 s, f = 3013.51. Structure annealed in 142 s, f = 3445.70. Structure annealed in 140 s, f = 3129.43. Structure annealed in 142 s, f = 3572.81. Structure annealed in 140 s, f = 2838.04. Structure annealed in 142 s, f = 3484.04. Structure annealed in 139 s, f = 2931.42. Structure annealed in 142 s, f = 3344.19. Structure annealed in 142 s, f = 3484.55. Structure annealed in 140 s, f = 2947.16. Structure annealed in 139 s, f = 3156.08. Structure annealed in 144 s, f = 3476.59. Structure annealed in 142 s, f = 2863.61. Structure annealed in 144 s, f = 2880.64. Structure annealed in 144 s, f = 3415.10. Structure annealed in 137 s, f = 2942.17. Structure annealed in 139 s, f = 2809.38. Structure annealed in 112 s, f = 3383.08. Structure annealed in 110 s, f = 3146.03. Structure annealed in 112 s, f = 3325.35. Structure annealed in 107 s, f = 2846.78. 100 structures finished in 895 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2809.38 846 0.3012 6.511870 980.7 1.67 16522.0191 67.55 2 2817.39 797 0.3000 6.001778 941.7 1.75 15622.9418 86.98 3 2830.05 805 0.3054 6.241818 956.1 1.41 16121.5699 95.54 4 2833.13 777 0.2951 6.381901 985.0 1.80 17027.2286123.71 5 2838.05 832 0.3002 7.031847 964.9 1.57 16424.1104 97.56 6 2846.78 812 0.2973 6.671844 985.7 1.44 17426.0916139.84 7 2849.67 828 0.3068 7.191804 943.6 1.85 15921.1949 71.24 8 2860.16 791 0.3009 6.861846 974.9 1.98 16923.0067 79.39 9 2861.34 805 0.3055 7.011851 969.7 1.43 15021.6688 97.97 10 2862.61 799 0.2994 6.961874 995.1 2.02 15622.7161104.85 11 2863.62 820 0.3118 7.971760 924.5 1.49 16421.1185 64.61 12 2866.43 740 0.2992 7.521785 957.0 1.91 16024.5255126.45 13 2871.68 802 0.3041 7.261875 973.9 2.06 15422.7177 97.23 14 2880.64 784 0.3027 7.361807 974.3 1.99 15723.0156 77.05 15 2892.09 784 0.3051 6.031869 992.1 1.38 17121.5907 65.10 16 2894.88 831 0.3051 6.561880 995.3 1.87 15121.7642 87.77 17 2901.84 801 0.3052 6.491800 964.2 1.52 16823.4830104.39 18 2922.68 764 0.3023 7.931860 974.3 1.75 15426.6362110.91 19 2931.42 811 0.3036 6.721916 1019.5 1.67 17123.7759 86.32 20 2933.05 759 0.2945 7.081998 1074.3 2.59 16721.4181113.03 Ave 2868.34 799 0.3023 6.891849 977.3 1.76 16223.1297 94.87 +/- 34.90 26 0.0040 0.54 53 30.6 0.29 7 1.7675 20.62 Min 2809.38 740 0.2945 6.001760 924.5 1.38 15021.1185 64.61 Max 2933.05 846 0.3118 7.971998 1074.3 2.59 17427.2286139.84 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: 969 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.0/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, 332 peaks, 156 assignments. 332 of 5419 peaks, 332 of 5419 assignments selected. Volume of 332 peaks set. Calibration constant for peak list 4: 5.04E+06 Upper limit set for 332 peaks. Distance bounds: -2.99 A: 12 3.6% 3.00-3.99 A: 174 52.4% 4.00-4.99 A: 134 40.4% 5.00-5.99 A: 10 3.0% 6.00- A: 0 0.0% All: 332 100.0% 5419 of 5419 peaks, 5419 of 5419 assignments selected. 52 of 5419 peaks, 52 of 5419 assignments selected. Assignment of 5367 peaks deleted. 5367 of 5419 peaks, 5367 of 5419 assignments selected. Distance constraint file "cycle4.upl" read, 5266 upper limits, 7690 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4231 upper limits added, 34/269 at lower/upper bound, average 4.14 A. 954 duplicate distance constraints deleted. 784 distance constraints deleted. 3660 symmetric dimer distance constraints added. 6 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4980 upper limits, 7314 assignments. Distance bounds: -2.99 A: 210 4.2% 3.00-3.99 A: 1608 32.3% 4.00-4.99 A: 1948 39.1% 5.00-5.99 A: 1210 24.3% 6.00- A: 0 0.0% All: 4980 100.0% Library file "/s/src/cyana-2.0/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, 4980 upper limits, 7314 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 138 s, f = 2819.40. Structure annealed in 137 s, f = 2873.45. Structure annealed in 138 s, f = 2639.11. Structure annealed in 140 s, f = 2888.19. Structure annealed in 136 s, f = 2710.73. Structure annealed in 139 s, f = 2805.75. Structure annealed in 137 s, f = 2614.54. Structure annealed in 139 s, f = 2955.30. Structure annealed in 135 s, f = 2974.27. Structure annealed in 136 s, f = 2641.77. Structure annealed in 135 s, f = 2721.94. Structure annealed in 135 s, f = 2755.03. Structure annealed in 139 s, f = 3198.27. Structure annealed in 138 s, f = 2867.96. Structure annealed in 134 s, f = 2930.82. Structure annealed in 136 s, f = 2809.95. Structure annealed in 136 s, f = 2675.87. Structure annealed in 108 s, f = 2991.57. Structure annealed in 108 s, f = 2861.00. Structure annealed in 138 s, f = 3077.35. Structure annealed in 138 s, f = 2735.47. Structure annealed in 135 s, f = 2709.82. Structure annealed in 137 s, f = 2889.82. Structure annealed in 137 s, f = 2946.42. Structure annealed in 134 s, f = 3038.77. Structure annealed in 136 s, f = 2625.71. Structure annealed in 134 s, f = 2669.78. Structure annealed in 138 s, f = 3010.19. Structure annealed in 137 s, f = 2930.86. Structure annealed in 135 s, f = 2726.65. Structure annealed in 136 s, f = 2957.25. Structure annealed in 136 s, f = 3026.41. Structure annealed in 138 s, f = 2804.16. Structure annealed in 138 s, f = 2753.58. Structure annealed in 135 s, f = 2933.70. Structure annealed in 138 s, f = 3112.26. Structure annealed in 139 s, f = 2717.50. Structure annealed in 142 s, f = 3135.27. Structure annealed in 109 s, f = 2814.80. Structure annealed in 107 s, f = 2740.24. Structure annealed in 134 s, f = 2761.79. Structure annealed in 137 s, f = 3122.30. Structure annealed in 134 s, f = 2867.32. Structure annealed in 135 s, f = 2840.84. Structure annealed in 140 s, f = 2844.23. Structure annealed in 136 s, f = 2669.48. Structure annealed in 135 s, f = 2602.28. Structure annealed in 133 s, f = 2875.04. Structure annealed in 137 s, f = 2648.60. Structure annealed in 137 s, f = 2805.83. Structure annealed in 133 s, f = 3015.89. Structure annealed in 138 s, f = 3043.46. Structure annealed in 135 s, f = 2810.81. Structure annealed in 137 s, f = 2762.10. Structure annealed in 135 s, f = 2877.44. Structure annealed in 134 s, f = 3030.17. Structure annealed in 136 s, f = 2746.05. Structure annealed in 139 s, f = 2932.02. Structure annealed in 136 s, f = 2906.92. Structure annealed in 137 s, f = 2720.48. Structure annealed in 134 s, f = 2658.76. Structure annealed in 136 s, f = 2784.21. Structure annealed in 135 s, f = 2759.85. Structure annealed in 134 s, f = 2742.17. Structure annealed in 133 s, f = 2775.35. Structure annealed in 136 s, f = 2763.20. Structure annealed in 135 s, f = 2713.60. Structure annealed in 138 s, f = 2934.72. Structure annealed in 140 s, f = 3050.10. Structure annealed in 137 s, f = 2757.58. Structure annealed in 135 s, f = 2979.48. Structure annealed in 139 s, f = 2997.65. Structure annealed in 137 s, f = 2676.27. Structure annealed in 139 s, f = 3064.89. Structure annealed in 137 s, f = 2598.76. Structure annealed in 142 s, f = 3211.48. Structure annealed in 108 s, f = 2781.65. Structure annealed in 108 s, f = 2804.67. Structure annealed in 135 s, f = 2685.78. Structure annealed in 135 s, f = 2753.46. Structure annealed in 136 s, f = 2809.30. Structure annealed in 138 s, f = 2865.16. Structure annealed in 136 s, f = 2832.97. Structure annealed in 135 s, f = 2908.56. Structure annealed in 136 s, f = 2846.79. Structure annealed in 138 s, f = 2925.53. Structure annealed in 136 s, f = 2908.84. Structure annealed in 138 s, f = 2933.57. Structure annealed in 135 s, f = 2861.73. Structure annealed in 137 s, f = 3063.98. Structure annealed in 135 s, f = 2828.98. Structure annealed in 136 s, f = 2840.18. Structure annealed in 135 s, f = 2863.81. Structure annealed in 142 s, f = 3154.38. Structure annealed in 137 s, f = 2666.79. Structure annealed in 133 s, f = 2622.48. Structure annealed in 102 s, f = 2751.68. Structure annealed in 108 s, f = 2877.83. Structure annealed in 107 s, f = 2826.71. Structure annealed in 105 s, f = 2804.46. 100 structures finished in 866 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2598.77 964 0.2820 8.171797 960.7 1.65 17625.6164116.17 2 2602.291002 0.2886 8.471777 946.5 1.51 16124.4669115.56 3 2614.55 928 0.2899 7.531851 973.2 1.71 17423.5587125.60 4 2622.481026 0.2834 8.531980 1032.2 1.77 18023.1265 86.95 5 2625.71 992 0.2873 8.381848 981.2 1.58 16924.4610107.45 6 2639.11 969 0.2929 7.801795 942.9 1.77 15922.7464120.05 7 2641.77 987 0.2834 8.141864 1002.5 1.86 17925.0552 93.78 8 2648.601007 0.2833 8.001925 1030.7 1.56 17323.9119100.61 9 2658.76 973 0.2852 7.811899 1013.1 1.62 17824.9457117.61 10 2666.79 931 0.2906 8.131836 974.6 1.69 16924.8516120.15 11 2669.48 980 0.2881 8.281923 1009.0 1.66 17123.6167108.98 12 2669.791018 0.2864 9.011888 1011.9 1.68 16924.2238114.23 13 2675.87 875 0.2942 9.111774 945.8 1.79 16524.0276119.27 14 2676.271043 0.2798 8.031927 1045.0 1.66 17325.9370 82.98 15 2685.78 942 0.2898 7.811858 994.6 1.67 16523.6559109.80 16 2709.821012 0.2882 7.991956 1027.2 1.77 18025.8560140.65 17 2710.72 954 0.2902 7.661950 1032.8 1.72 16923.5441 98.95 18 2713.601030 0.2860 8.091952 1045.8 1.78 17324.4960 89.77 19 2717.50 941 0.2913 7.381869 1005.6 1.61 18123.7793124.99 20 2720.481010 0.2820 8.111903 1049.9 2.30 17422.9868118.81 Ave 2663.41 979 0.2871 8.121879 1001.3 1.72 17224.2432110.62 +/- 37.88 41 0.0038 0.42 61 34.0 0.16 6 0.8992 14.25 Min 2598.77 875 0.2798 7.381774 942.9 1.51 15922.7464 82.98 Max 2720.481043 0.2942 9.111980 1049.9 2.30 18125.9370140.65 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: 938 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.0/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, 332 peaks, 156 assignments. 332 of 5419 peaks, 332 of 5419 assignments selected. Volume of 332 peaks set. Calibration constant for peak list 4: 5.04E+06 Upper limit set for 332 peaks. Distance bounds: -2.99 A: 12 3.6% 3.00-3.99 A: 174 52.4% 4.00-4.99 A: 134 40.4% 5.00-5.99 A: 10 3.0% 6.00- A: 0 0.0% All: 332 100.0% 5419 of 5419 peaks, 5419 of 5419 assignments selected. 52 of 5419 peaks, 52 of 5419 assignments selected. Assignment of 5367 peaks deleted. 5367 of 5419 peaks, 5367 of 5419 assignments selected. Distance constraint file "cycle5.upl" read, 4980 upper limits, 7314 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4083 upper limits added, 34/279 at lower/upper bound, average 4.15 A. 920 duplicate distance constraints deleted. 775 distance constraints deleted. 3509 symmetric dimer distance constraints added. 26 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4750 upper limits, 6992 assignments. Distance bounds: -2.99 A: 188 4.0% 3.00-3.99 A: 1516 31.9% 4.00-4.99 A: 1846 38.9% 5.00-5.99 A: 1196 25.2% 6.00- A: 0 0.0% All: 4750 100.0% Library file "/s/src/cyana-2.0/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, 4750 upper limits, 6992 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 135 s, f = 3073.79. Structure annealed in 133 s, f = 2647.11. Structure annealed in 132 s, f = 2587.13. Structure annealed in 133 s, f = 2693.11. Structure annealed in 131 s, f = 2481.81. Structure annealed in 134 s, f = 2886.21. Structure annealed in 104 s, f = 2733.62. Structure annealed in 104 s, f = 3019.99. Structure annealed in 136 s, f = 3134.82. Structure annealed in 133 s, f = 2821.53. Structure annealed in 134 s, f = 2954.90. Structure annealed in 134 s, f = 3232.39. Structure annealed in 132 s, f = 2657.68. Structure annealed in 130 s, f = 2601.67. Structure annealed in 131 s, f = 2888.63. Structure annealed in 135 s, f = 2676.33. Structure annealed in 135 s, f = 3256.92. Structure annealed in 135 s, f = 2613.40. Structure annealed in 134 s, f = 2828.37. Structure annealed in 132 s, f = 2906.32. Structure annealed in 133 s, f = 2865.50. Structure annealed in 132 s, f = 2452.60. Structure annealed in 133 s, f = 2733.55. Structure annealed in 134 s, f = 2861.15. Structure annealed in 133 s, f = 2913.59. Structure annealed in 132 s, f = 2646.91. Structure annealed in 132 s, f = 2727.25. Structure annealed in 134 s, f = 2641.12. Structure annealed in 128 s, f = 2561.58. Structure annealed in 135 s, f = 2962.81. Structure annealed in 130 s, f = 2761.83. Structure annealed in 129 s, f = 2867.75. Structure annealed in 133 s, f = 2606.79. Structure annealed in 133 s, f = 3042.95. Structure annealed in 133 s, f = 2527.42. Structure annealed in 130 s, f = 2836.34. Structure annealed in 133 s, f = 2760.52. Structure annealed in 134 s, f = 2540.38. Structure annealed in 104 s, f = 2603.26. Structure annealed in 102 s, f = 3018.05. Structure annealed in 131 s, f = 2832.01. Structure annealed in 134 s, f = 2698.78. Structure annealed in 131 s, f = 2494.02. Structure annealed in 131 s, f = 2566.67. Structure annealed in 132 s, f = 2497.56. Structure annealed in 132 s, f = 2918.88. Structure annealed in 128 s, f = 2368.61. Structure annealed in 130 s, f = 2736.75. Structure annealed in 134 s, f = 3080.71. Structure annealed in 132 s, f = 2738.79. Structure annealed in 132 s, f = 2725.59. Structure annealed in 130 s, f = 3141.49. Structure annealed in 134 s, f = 2623.70. Structure annealed in 132 s, f = 2841.73. Structure annealed in 133 s, f = 2933.39. Structure annealed in 130 s, f = 2518.83. Structure annealed in 133 s, f = 2454.50. Structure annealed in 133 s, f = 2749.83. Structure annealed in 131 s, f = 2823.90. Structure annealed in 135 s, f = 3011.47. Structure annealed in 133 s, f = 2716.17. Structure annealed in 131 s, f = 3023.46. Structure annealed in 130 s, f = 2481.01. Structure annealed in 134 s, f = 2665.43. Structure annealed in 133 s, f = 2762.36. Structure annealed in 132 s, f = 2939.80. Structure annealed in 134 s, f = 3043.73. Structure annealed in 132 s, f = 2731.14. Structure annealed in 132 s, f = 2661.30. Structure annealed in 130 s, f = 2676.22. Structure annealed in 130 s, f = 2550.27. Structure annealed in 133 s, f = 2870.06. Structure annealed in 133 s, f = 2634.79. Structure annealed in 131 s, f = 2489.06. Structure annealed in 132 s, f = 2671.21. Structure annealed in 133 s, f = 2772.47. Structure annealed in 104 s, f = 2695.82. Structure annealed in 105 s, f = 2662.77. Structure annealed in 133 s, f = 2733.28. Structure annealed in 133 s, f = 2885.02. Structure annealed in 131 s, f = 2523.45. Structure annealed in 135 s, f = 2760.40. Structure annealed in 132 s, f = 2865.50. Structure annealed in 131 s, f = 2608.93. Structure annealed in 131 s, f = 2826.53. Structure annealed in 131 s, f = 2811.14. Structure annealed in 134 s, f = 2958.10. Structure annealed in 135 s, f = 3238.60. Structure annealed in 134 s, f = 2502.05. Structure annealed in 133 s, f = 3094.03. Structure annealed in 133 s, f = 2801.56. Structure annealed in 130 s, f = 2798.09. Structure annealed in 132 s, f = 2894.38. Structure annealed in 133 s, f = 2688.23. Structure annealed in 133 s, f = 2818.53. Structure annealed in 133 s, f = 2846.75. Structure annealed in 105 s, f = 2976.00. Structure annealed in 105 s, f = 2777.02. Structure annealed in 100 s, f = 2789.17. Structure annealed in 100 s, f = 2737.76. 100 structures finished in 842 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2368.59 822 0.2736 6.941608 859.4 1.89 16326.4677134.01 2 2452.60 819 0.2813 6.781616 860.4 1.42 16027.8495111.55 3 2454.50 829 0.2751 6.171756 926.6 1.83 14627.1765108.63 4 2481.02 832 0.2793 6.821794 950.3 1.64 15723.5091109.09 5 2481.68 776 0.2768 6.661681 897.3 1.83 15727.5845116.32 6 2489.07 828 0.2827 7.081747 917.1 1.92 16325.7128108.50 7 2494.02 812 0.2775 7.051721 925.6 1.68 15727.2775132.31 8 2497.56 879 0.2787 7.231670 886.7 1.71 16228.3322126.55 9 2502.05 827 0.2764 7.131786 945.5 1.56 16727.1863 92.54 10 2518.83 811 0.2781 7.221692 929.1 2.72 15725.7599107.04 11 2523.43 820 0.2725 7.741824 977.0 1.75 17426.4410101.38 12 2527.40 768 0.2744 7.061680 920.9 1.82 16628.3442100.37 13 2540.38 821 0.2818 6.641847 950.4 1.29 18128.0229100.28 14 2550.26 869 0.2882 5.831735 914.5 1.45 16825.6322113.27 15 2561.58 841 0.2766 6.411775 961.8 1.58 15127.5690116.62 16 2566.67 804 0.2703 7.831832 986.9 2.01 16227.7237117.08 17 2587.13 882 0.2785 6.321833 973.2 2.02 16327.5262123.89 18 2601.67 844 0.2752 6.631821 1013.3 2.20 15525.2334 95.43 19 2603.26 839 0.2805 6.461758 959.0 2.46 15826.5290105.25 20 2606.79 806 0.2722 6.301780 982.9 2.17 17028.2409105.62 Ave 2520.42 826 0.2775 6.811748 936.9 1.85 16226.9059111.29 +/- 58.37 28 0.0041 0.49 70 40.2 0.34 8 1.2147 11.16 Min 2368.59 768 0.2703 5.831608 859.4 1.29 14623.5091 92.54 Max 2606.79 882 0.2882 7.831847 1013.3 2.72 18128.3442134.01 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: 912 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.0/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, 332 peaks, 156 assignments. 332 of 5419 peaks, 332 of 5419 assignments selected. Volume of 332 peaks set. Calibration constant for peak list 4: 5.04E+06 Upper limit set for 332 peaks. Distance bounds: -2.99 A: 12 3.6% 3.00-3.99 A: 174 52.4% 4.00-4.99 A: 134 40.4% 5.00-5.99 A: 10 3.0% 6.00- A: 0 0.0% All: 332 100.0% 5419 of 5419 peaks, 5419 of 5419 assignments selected. 52 of 5419 peaks, 52 of 5419 assignments selected. Assignment of 5367 peaks deleted. 5367 of 5419 peaks, 5367 of 5419 assignments selected. Distance constraint file "cycle6.upl" read, 4750 upper limits, 6992 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 1293 of 5419 peaks, 2440 of 10177 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 2220 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. 3513 of 5419 peaks, 6296 of 10177 assignments selected. Peak list "c13no-cycle7.peaks" written, 3513 peaks, 5887 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. 281 of 5419 peaks, 739 of 10177 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 639 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. 332 of 5419 peaks, 702 of 10177 assignments selected. Peak list "fc12no-cycle7.peaks" written, 332 peaks, 621 assignments. Peak list "fc12no-cycle7-ref.peaks" written, 332 peaks, 156 assignments. 4017 upper limits added, 34/270 at lower/upper bound, average 4.14 A. 865 duplicate distance constraints deleted. 1148 ambiguous distance constraints replaced by 1845 unambiguous ones. 1252 distance constraints deleted. 2597 symmetric dimer distance constraints added. 218 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4976 upper limits, 4976 assignments. Distance bounds: -2.99 A: 152 3.1% 3.00-3.99 A: 1278 25.7% 4.00-4.99 A: 1838 36.9% 5.00-5.99 A: 1706 34.3% 6.00- A: 0 0.0% All: 4976 100.0% Library file "/s/src/cyana-2.0/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, 4976 upper limits, 4976 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 122 s, f = 3695.34. Structure annealed in 128 s, f = 3860.05. Structure annealed in 119 s, f = 3861.36. Structure annealed in 124 s, f = 3816.23. Structure annealed in 126 s, f = 4015.49. Structure annealed in 126 s, f = 3805.18. Structure annealed in 126 s, f = 3810.71. Structure annealed in 121 s, f = 3702.17. Structure annealed in 125 s, f = 3982.11. Structure annealed in 123 s, f = 3837.18. Structure annealed in 121 s, f = 3723.79. Structure annealed in 121 s, f = 3452.11. Structure annealed in 122 s, f = 3817.52. Structure annealed in 125 s, f = 3659.24. Structure annealed in 121 s, f = 3818.03. Structure annealed in 122 s, f = 3858.81. Structure annealed in 118 s, f = 3755.84. Structure annealed in 123 s, f = 3684.29. Structure annealed in 96 s, f = 3785.52. Structure annealed in 97 s, f = 3997.81. Structure annealed in 126 s, f = 3870.04. Structure annealed in 124 s, f = 4190.53. Structure annealed in 122 s, f = 3661.40. Structure annealed in 124 s, f = 3736.56. Structure annealed in 124 s, f = 3678.41. Structure annealed in 125 s, f = 3900.96. Structure annealed in 122 s, f = 3977.43. Structure annealed in 121 s, f = 3696.05. Structure annealed in 123 s, f = 3763.52. Structure annealed in 124 s, f = 3683.25. Structure annealed in 122 s, f = 4065.41. Structure annealed in 124 s, f = 3544.01. Structure annealed in 118 s, f = 3627.81. Structure annealed in 124 s, f = 3763.17. Structure annealed in 122 s, f = 3931.95. Structure annealed in 126 s, f = 3751.23. Structure annealed in 126 s, f = 3813.79. Structure annealed in 125 s, f = 3689.47. Structure annealed in 95 s, f = 3743.14. Structure annealed in 98 s, f = 3864.47. Structure annealed in 120 s, f = 3933.85. Structure annealed in 123 s, f = 3635.27. Structure annealed in 121 s, f = 3751.35. Structure annealed in 123 s, f = 3714.61. Structure annealed in 123 s, f = 3686.16. Structure annealed in 121 s, f = 3797.88. Structure annealed in 122 s, f = 3816.06. Structure annealed in 117 s, f = 3649.59. Structure annealed in 124 s, f = 3642.04. Structure annealed in 121 s, f = 3680.35. Structure annealed in 121 s, f = 3633.53. Structure annealed in 124 s, f = 3957.22. Structure annealed in 124 s, f = 3974.12. Structure annealed in 124 s, f = 3763.34. Structure annealed in 121 s, f = 3712.69. Structure annealed in 122 s, f = 3723.97. Structure annealed in 122 s, f = 3878.61. Structure annealed in 125 s, f = 3752.94. Structure annealed in 125 s, f = 3703.91. Structure annealed in 124 s, f = 3722.23. Structure annealed in 120 s, f = 3965.10. Structure annealed in 125 s, f = 4012.21. Structure annealed in 123 s, f = 3817.98. Structure annealed in 121 s, f = 3401.26. Structure annealed in 122 s, f = 3791.90. Structure annealed in 123 s, f = 3647.91. Structure annealed in 121 s, f = 3634.87. Structure annealed in 123 s, f = 4124.43. Structure annealed in 120 s, f = 4103.11. Structure annealed in 127 s, f = 3967.67. Structure annealed in 122 s, f = 3836.24. Structure annealed in 124 s, f = 3814.96. Structure annealed in 122 s, f = 3758.78. Structure annealed in 124 s, f = 3738.84. Structure annealed in 125 s, f = 3840.79. Structure annealed in 124 s, f = 3973.61. Structure annealed in 92 s, f = 3753.84. Structure annealed in 95 s, f = 3658.28. Structure annealed in 121 s, f = 3844.26. Structure annealed in 123 s, f = 3817.90. Structure annealed in 125 s, f = 4028.92. Structure annealed in 123 s, f = 3786.44. Structure annealed in 124 s, f = 3712.22. Structure annealed in 124 s, f = 3772.15. Structure annealed in 125 s, f = 3763.27. Structure annealed in 122 s, f = 3854.08. Structure annealed in 123 s, f = 3703.27. Structure annealed in 123 s, f = 3679.28. Structure annealed in 123 s, f = 3678.94. Structure annealed in 120 s, f = 3904.15. Structure annealed in 123 s, f = 3887.30. Structure annealed in 124 s, f = 3883.60. Structure annealed in 121 s, f = 3656.01. Structure annealed in 124 s, f = 3891.25. Structure annealed in 123 s, f = 3821.32. Structure annealed in 121 s, f = 3975.97. Structure annealed in 93 s, f = 3712.49. Structure annealed in 96 s, f = 3867.58. Structure annealed in 95 s, f = 3890.18. Structure annealed in 96 s, f = 3816.53. 100 structures finished in 772 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3401.261082 0.3795 5.942163 1227.4 2.15 16329.8060113.97 2 3452.111131 0.3827 5.572218 1245.5 2.00 16531.0538116.34 3 3544.011129 0.3878 6.262324 1319.7 2.26 16327.1885103.15 4 3627.831144 0.3899 5.882316 1329.4 2.72 16929.5442138.80 5 3633.541148 0.3749 6.152456 1418.6 2.56 17328.1373104.85 6 3634.871188 0.3896 6.122319 1325.1 2.12 15829.9243137.03 7 3635.271175 0.3908 5.832373 1348.8 2.41 17629.1615147.59 8 3642.041105 0.3789 5.252460 1407.3 2.20 17428.1850134.56 9 3647.911184 0.3878 6.042330 1345.7 2.27 15930.7456152.95 10 3649.581095 0.3718 6.082424 1401.6 2.09 16530.8932129.83 11 3656.011153 0.3830 5.802313 1351.8 2.65 16528.8159104.62 12 3658.281134 0.3764 5.822468 1415.0 2.14 16630.1416162.58 13 3659.241117 0.3891 5.802409 1372.6 2.32 17028.9077152.85 14 3661.401172 0.3866 5.382358 1358.4 2.01 14530.7472162.21 15 3678.411183 0.3902 5.042429 1375.3 2.02 17029.4338120.08 16 3678.941114 0.3828 5.102445 1397.1 2.26 17729.2140136.61 17 3679.281180 0.3784 5.902458 1410.2 2.14 18529.9301128.20 18 3680.351127 0.3854 6.062433 1399.5 2.45 17829.3058152.26 19 3683.261122 0.3777 5.262503 1425.3 2.51 18829.8301138.31 20 3684.291150 0.3762 6.182547 1448.1 2.54 18229.0995101.01 Ave 3629.391142 0.3830 5.772387 1366.1 2.29 17029.5033131.89 +/- 74.52 31 0.0058 0.37 93 55.9 0.21 10 0.9641 19.40 Min 3401.261082 0.3718 5.042163 1227.4 2.00 14527.1885101.01 Max 3684.291188 0.3908 6.262547 1448.1 2.72 18831.0538162.58 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: 843 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.0/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, 4976 upper limits, 4976 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 39 GLY HA2 HA3 0.6474 20 ******************** swapped 51 HIS HB2 HB3 1.1308 20 -------------------- as input 57 GLY HA2 HA3 1.2810 20 ******************** swapped 58 PRO HB2 HB3 1.0428 20 ******************** swapped 58 PRO HG2 HG3 0.3955 20 -------------------- as input 64 GLN HE21 HE22 0.3636 20 -------------------- as input 72 TRP HB2 HB3 0.8505 20 -------------------- as input 75 PRO HD2 HD3 1.4721 20 -------------------- as input 81 GLU HB2 HB3 0.2067 20 ******************** swapped 94 GLY HA2 HA3 8.4473 20 -------------------- as input 97 PRO HD2 HD3 4.8473 20 ******************** swapped 109 PRO HB2 HB3 4.8289 20 ******************** swapped 110 GLY HA2 HA3 0.2818 20 ******************** swapped 111 SER HB2 HB3 1.2402 20 ******************** swapped 112 PRO HD2 HD3 0.2637 20 -------------------- as input 118 LEU HB2 HB3 1.2783 20 -------------------- as input 339 GLY HA2 HA3 0.7926 20 ******************** swapped 341 GLU HB2 HB3 0.2507 20 ******************** swapped 350 PHE HB2 HB3 2.1692 20 ******************** swapped 351 HIS HB2 HB3 1.0138 20 -------------------- as input 357 GLY HA2 HA3 0.3301 20 ******************** swapped 360 GLU HB2 HB3 2.5035 20 -------------------- as input 364 GLN HE21 HE22 0.4937 20 -------------------- as input 372 TRP HB2 HB3 0.3457 20 -------------------- as input 375 PRO HD2 HD3 1.6195 20 -------------------- as input 378 ARG HB2 HB3 1.4117 20 ******************** swapped 381 GLU HB2 HB3 0.2614 20 ******************** swapped 391 GLN HG2 HG3 3.1291 20 ******************** swapped 392 PHE HB2 HB3 4.8478 20 ******************** swapped 394 GLY HA2 HA3 7.4864 20 -------------------- as input 397 PRO HD2 HD3 2.6164 20 ******************** swapped 409 PRO HB2 HB3 5.1443 20 ******************** swapped 418 LEU HB2 HB3 0.7535 20 -------------------- as input 33 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 33 stereospecific assignments. Number of modified constraints: 5255 Distance constraint file "final.upl" written, 5255 upper limits, 5255 assignments. Distance bounds: -2.99 A: 182 3.5% 3.00-3.99 A: 1451 27.6% 4.00-4.99 A: 1961 37.3% 5.00-5.99 A: 1653 31.5% 6.00- A: 8 0.2% All: 5255 100.0% Library file "/s/src/cyana-2.0/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 33 stereospecific assignments defined. Distance constraint file "final.upl" read, 5255 upper limits, 5255 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 134 s, f = 3061.25. Structure annealed in 137 s, f = 3210.95. Structure annealed in 137 s, f = 3228.95. Structure annealed in 134 s, f = 3141.64. Structure annealed in 137 s, f = 3088.93. Structure annealed in 134 s, f = 2909.65. Structure annealed in 106 s, f = 3381.76. Structure annealed in 106 s, f = 3068.14. Structure annealed in 136 s, f = 3378.83. Structure annealed in 135 s, f = 3063.79. Structure annealed in 133 s, f = 3021.26. Structure annealed in 132 s, f = 3040.34. Structure annealed in 136 s, f = 3066.37. Structure annealed in 136 s, f = 3073.60. Structure annealed in 133 s, f = 3164.81. Structure annealed in 133 s, f = 3162.68. Structure annealed in 135 s, f = 3267.64. Structure annealed in 134 s, f = 2992.89. Structure annealed in 135 s, f = 3250.60. Structure annealed in 132 s, f = 3027.47. Structure annealed in 137 s, f = 3100.15. Structure annealed in 136 s, f = 3117.64. Structure annealed in 136 s, f = 3283.24. Structure annealed in 136 s, f = 3129.65. Structure annealed in 136 s, f = 3039.75. Structure annealed in 135 s, f = 3091.40. Structure annealed in 137 s, f = 3202.65. Structure annealed in 133 s, f = 3422.20. Structure annealed in 136 s, f = 3141.57. Structure annealed in 133 s, f = 3110.47. Structure annealed in 133 s, f = 2985.05. Structure annealed in 135 s, f = 3097.86. Structure annealed in 131 s, f = 3286.93. Structure annealed in 138 s, f = 3325.97. Structure annealed in 137 s, f = 3267.84. Structure annealed in 134 s, f = 3065.33. Structure annealed in 131 s, f = 3264.14. Structure annealed in 135 s, f = 3317.77. Structure annealed in 106 s, f = 3183.10. Structure annealed in 106 s, f = 3277.37. Structure annealed in 137 s, f = 3205.85. Structure annealed in 135 s, f = 3105.96. Structure annealed in 132 s, f = 3130.37. Structure annealed in 135 s, f = 3112.10. Structure annealed in 134 s, f = 3127.41. Structure annealed in 134 s, f = 2957.26. Structure annealed in 132 s, f = 3231.59. Structure annealed in 136 s, f = 3234.98. Structure annealed in 134 s, f = 3078.75. Structure annealed in 136 s, f = 3239.98. Structure annealed in 133 s, f = 3044.01. Structure annealed in 135 s, f = 3173.24. Structure annealed in 136 s, f = 3120.41. Structure annealed in 131 s, f = 2888.96. Structure annealed in 133 s, f = 3200.62. Structure annealed in 135 s, f = 3364.99. Structure annealed in 133 s, f = 2869.84. Structure annealed in 132 s, f = 3064.50. Structure annealed in 135 s, f = 3264.92. Structure annealed in 136 s, f = 3413.70. Structure annealed in 135 s, f = 3270.65. Structure annealed in 136 s, f = 3253.29. Structure annealed in 135 s, f = 3244.56. Structure annealed in 134 s, f = 3187.88. Structure annealed in 136 s, f = 3278.89. Structure annealed in 135 s, f = 3032.27. Structure annealed in 132 s, f = 3366.86. Structure annealed in 136 s, f = 3117.04. Structure annealed in 133 s, f = 3099.05. Structure annealed in 139 s, f = 3444.61. Structure annealed in 132 s, f = 3034.48. Structure annealed in 136 s, f = 3205.10. Structure annealed in 135 s, f = 2825.89. Structure annealed in 135 s, f = 3093.77. Structure annealed in 134 s, f = 3223.02. Structure annealed in 135 s, f = 3234.43. Structure annealed in 106 s, f = 3129.22. Structure annealed in 104 s, f = 2856.45. Structure annealed in 137 s, f = 3247.85. Structure annealed in 135 s, f = 3119.13. Structure annealed in 134 s, f = 3073.11. Structure annealed in 134 s, f = 3502.51. Structure annealed in 135 s, f = 3360.09. Structure annealed in 135 s, f = 3029.54. Structure annealed in 133 s, f = 3189.46. Structure annealed in 134 s, f = 3059.88. Structure annealed in 136 s, f = 3265.09. Structure annealed in 134 s, f = 3116.86. Structure annealed in 135 s, f = 3087.29. Structure annealed in 134 s, f = 3183.09. Structure annealed in 132 s, f = 3258.98. Structure annealed in 136 s, f = 3137.15. Structure annealed in 135 s, f = 2937.48. Structure annealed in 135 s, f = 3073.05. Structure annealed in 134 s, f = 2771.05. Structure annealed in 134 s, f = 3074.75. Structure annealed in 106 s, f = 3058.41. Structure annealed in 105 s, f = 3103.32. Structure annealed in 100 s, f = 3081.74. Structure annealed in 106 s, f = 2958.31. 100 structures finished in 854 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2771.05 969 0.2693 5.501913 1078.3 1.92 15925.7386116.56 2 2825.89 943 0.2705 5.882015 1100.9 1.96 15829.9444126.66 3 2856.46 951 0.2694 5.651959 1104.3 2.22 16129.2940161.29 4 2869.85 964 0.2733 5.841932 1084.3 1.91 15828.2650128.55 5 2888.97 979 0.2718 5.502001 1111.0 2.06 16928.6180122.08 6 2909.65 959 0.2704 5.462033 1146.2 2.26 16326.5846116.85 7 2937.481030 0.2752 5.902120 1178.1 2.01 15725.3606105.44 8 2957.261008 0.2683 6.212114 1185.2 2.39 15427.6559106.25 9 2958.32 965 0.2808 5.981981 1109.0 1.72 15428.0726149.99 10 2985.051065 0.2811 4.742092 1169.1 1.70 16025.9683 97.89 11 2992.891003 0.2782 5.872087 1158.1 2.13 16728.6106119.11 12 3021.261084 0.2807 5.302093 1184.0 1.85 17026.2347106.07 13 3027.471023 0.2733 5.432117 1196.1 1.99 15627.3320114.56 14 3029.541057 0.2789 4.372099 1182.3 1.87 15528.0175117.43 15 3032.27 973 0.2742 5.822119 1193.3 1.92 16628.3702129.52 16 3034.481078 0.2835 5.642092 1163.1 1.83 17627.7149140.04 17 3039.76 978 0.2749 5.422131 1189.4 2.18 17228.6736155.88 18 3040.34 958 0.2698 5.672159 1213.3 2.39 16528.0675102.42 19 3044.011055 0.2819 5.132020 1135.8 1.88 16329.5978122.84 20 3058.411013 0.2696 5.752167 1233.4 2.13 16628.2459109.04 Ave 2964.021003 0.2748 5.552062 1155.8 2.02 16227.8183122.42 +/- 82.31 44 0.0049 0.42 73 43.6 0.19 6 1.2411 17.27 Min 2771.05 943 0.2683 4.371913 1078.3 1.70 15425.3606 97.89 Max 3058.411084 0.2835 6.212167 1233.4 2.39 17629.9444161.29 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 80 54 16 2 (ARG 378, ARG 424) 2 82 53 10 7 (GLU 67, ARG 74, ARG 78, CYS 369, ARG 374, LEU 396, GLU 425) 3 76 57 13 6 (ARG 74, LEU 96, LEU 373, ARG 374, ARG 378, LEU 387) 4 82 54 13 3 (GLU 67, ARG 74, ARG 78) 5 83 53 13 3 (ARG 78, ARG 378, LEU 389) 6 81 51 14 6 (ASP 37, ARG 78, LEU 89, ARG 124, ARG 378, LEU 389) 7 72 61 14 5 (LEU 89, GLN 359, LEU 365, ARG 366, ARG 378) 8 76 56 14 6 (GLU 67, LEU 73, ARG 74, GLU 125, GLN 359, LEU 389) 9 79 48 18 7 (ARG 74, ARG 78, LEU 89, PHE 92, GLU 125, LEU 373, GLN 391) 10 72 59 16 5 (LEU 73, ARG 78, LEU 362, ARG 374, ARG 378) 11 72 58 17 5 (CYS 69, PHE 92, LEU 373, ARG 378, VAL 388) 12 75 60 16 1 (ARG 78) 13 70 66 12 4 (GLU 67, ARG 78, LEU 89, ARG 378) 14 78 62 9 3 (GLN 359, ARG 378, LEU 393) 15 71 63 16 2 (LEU 89, GLN 359) 16 76 53 18 5 (ARG 78, PHE 92, LEU 362, ARG 378, GLN 391) 17 81 58 10 3 (ARG 78, LEU 87, ARG 378) 18 78 58 11 5 (GLU 60, ARG 74, ARG 78, GLN 91, LEU 389) 19 85 43 18 6 (LEU 89, PHE 92, GLN 359, LEU 365, ARG 378, GLN 391) 20 77 59 14 2 (ASP 37, ARG 378) all 50.9% 37.0% 9.3% 2.8% Postscript file "rama.ps" written. Computation time for final structure calculation: 907 s Total computation time: 9202 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 15-Jun-2005 12:55:45