Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 15-Jun-2005 15:07:05 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 11 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 21 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 10 s, f = 12.7839. Structure minimized in 14 s, f = 9.83264. Structure minimized in 11 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 12 s, f = 10.3992. Structure minimized in 11 s, f = 7.85579. Structure minimized in 11 s, f = 10.7555. Structure minimized in 20 s, f = 4.25611. Structure minimized in 11 s, f = 8.55701. Structure minimized in 12 s, f = 3.22359. Structure minimized in 8 s, f = 8.23376. Structure minimized in 12 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 9 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 18 s, f = 8.86736. Structure minimized in 8 s, f = 3.76600. Structure minimized in 13 s, f = 7.49077. Structure minimized in 18 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 19 s, f = 9.80339. Structure minimized in 9 s, f = 4.59017. Structure minimized in 10 s, f = 8.28254. Structure minimized in 9 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 11 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 18 s, f = 7.27523. Structure minimized in 13 s, f = 9.04647. Structure minimized in 13 s, f = 5.78867. Structure minimized in 21 s, f = 3.82534. Structure minimized in 22 s, f = 3.74033. Structure minimized in 13 s, f = 4.86588. 100 structures finished in 90 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: 175 52.7% 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: 348 5.1% 3.00-3.99 A: 4150 60.7% 4.00-4.99 A: 2092 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 379 s, f = 1748.91. Structure annealed in 379 s, f = 1940.77. Structure annealed in 383 s, f = 1660.24. Structure annealed in 381 s, f = 1739.19. Structure annealed in 366 s, f = 1061.69. Structure annealed in 369 s, f = 1032.77. Structure annealed in 381 s, f = 1576.22. Structure annealed in 381 s, f = 1737.97. Structure annealed in 378 s, f = 1411.67. Structure annealed in 376 s, f = 1473.44. Structure annealed in 363 s, f = 1044.95. Structure annealed in 382 s, f = 1594.93. Structure annealed in 380 s, f = 1844.60. Structure annealed in 377 s, f = 1341.75. Structure annealed in 380 s, f = 1953.63. Structure annealed in 378 s, f = 1809.47. Structure annealed in 379 s, f = 1808.01. Structure annealed in 375 s, f = 1870.56. Structure annealed in 277 s, f = 1549.45. Structure annealed in 279 s, f = 1953.96. Structure annealed in 380 s, f = 1634.20. Structure annealed in 375 s, f = 1543.20. Structure annealed in 368 s, f = 1552.92. Structure annealed in 368 s, f = 972.238. Structure annealed in 366 s, f = 914.334. Structure annealed in 376 s, f = 1651.50. Structure annealed in 383 s, f = 1557.38. Structure annealed in 361 s, f = 1111.80. Structure annealed in 377 s, f = 1852.97. Structure annealed in 378 s, f = 1838.72. Structure annealed in 362 s, f = 978.023. Structure annealed in 392 s, f = 2782.81. Structure annealed in 376 s, f = 1624.61. Structure annealed in 377 s, f = 1499.83. Structure annealed in 377 s, f = 1619.21. Structure annealed in 374 s, f = 1699.39. Structure annealed in 363 s, f = 836.980. Structure annealed in 380 s, f = 1617.06. Structure annealed in 275 s, f = 1733.63. Structure annealed in 272 s, f = 1103.51. Structure annealed in 379 s, f = 1391.35. Structure annealed in 374 s, f = 1492.83. Structure annealed in 379 s, f = 1610.40. Structure annealed in 374 s, f = 1398.79. Structure annealed in 377 s, f = 1414.03. Structure annealed in 377 s, f = 1722.07. Structure annealed in 374 s, f = 1428.07. Structure annealed in 379 s, f = 1564.80. Structure annealed in 355 s, f = 818.025. Structure annealed in 381 s, f = 1658.64. Structure annealed in 365 s, f = 858.266. Structure annealed in 376 s, f = 1400.65. Structure annealed in 379 s, f = 1924.88. Structure annealed in 379 s, f = 1635.86. Structure annealed in 363 s, f = 1075.26. Structure annealed in 356 s, f = 904.376. Structure annealed in 362 s, f = 933.801. Structure annealed in 372 s, f = 1263.88. Structure annealed in 277 s, f = 1636.90. Structure annealed in 265 s, f = 1069.63. Structure annealed in 380 s, f = 1666.42. Structure annealed in 377 s, f = 1740.57. Structure annealed in 379 s, f = 1548.26. Structure annealed in 384 s, f = 1782.94. Structure annealed in 374 s, f = 1632.33. Structure annealed in 365 s, f = 1038.67. Structure annealed in 376 s, f = 1378.97. Structure annealed in 381 s, f = 1491.13. Structure annealed in 361 s, f = 955.842. Structure annealed in 381 s, f = 1904.26. Structure annealed in 365 s, f = 911.777. Structure annealed in 380 s, f = 1761.19. Structure annealed in 381 s, f = 1587.79. Structure annealed in 377 s, f = 1759.08. Structure annealed in 378 s, f = 1677.54. Structure annealed in 366 s, f = 1220.15. Structure annealed in 384 s, f = 1563.35. Structure annealed in 377 s, f = 1471.91. Structure annealed in 376 s, f = 1635.42. Structure annealed in 378 s, f = 1729.07. Structure annealed in 360 s, f = 1057.28. Structure annealed in 378 s, f = 1621.28. Structure annealed in 376 s, f = 1647.17. Structure annealed in 378 s, f = 1711.96. Structure annealed in 371 s, f = 852.263. Structure annealed in 372 s, f = 1336.85. Structure annealed in 380 s, f = 1802.44. Structure annealed in 380 s, f = 1556.87. Structure annealed in 376 s, f = 1679.22. Structure annealed in 376 s, f = 1617.72. Structure annealed in 366 s, f = 1052.86. Structure annealed in 371 s, f = 1421.26. Structure annealed in 373 s, f = 1348.46. Structure annealed in 378 s, f = 1529.09. Structure annealed in 372 s, f = 1426.46. Structure annealed in 365 s, f = 1376.68. Structure annealed in 261 s, f = 870.986. Structure annealed in 267 s, f = 1251.86. Structure annealed in 280 s, f = 1526.01. Structure annealed in 270 s, f = 1544.15. 100 structures finished in 2188 s (21 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 819.28 45 0.0814 3.33 485 271.1 0.86 86 9.9120 57.38 2 836.98 37 0.0807 4.16 558 304.7 1.02 10710.1973 42.59 3 852.26 32 0.0759 4.23 615 338.7 1.30 11016.0682127.59 4 858.36 40 0.0787 3.72 686 358.6 0.97 12612.0200 57.97 5 870.99 42 0.0813 4.16 592 312.4 0.98 11811.9936 74.02 6 904.38 45 0.0816 2.80 636 331.4 1.09 11013.0283 92.17 7 911.78 41 0.0776 3.22 719 380.1 1.41 12115.4824 87.20 8 914.33 48 0.0820 2.57 629 337.7 1.10 12212.4623 67.30 9 933.76 51 0.0836 3.62 664 346.0 1.01 10511.3441 49.77 10 955.84 44 0.0831 2.98 650 343.3 1.02 12614.4725 69.36 11 972.23 53 0.0862 3.72 662 336.0 0.98 11512.6676 61.63 12 978.02 48 0.0836 2.56 674 357.0 1.01 12414.0414 61.83 13 1032.76 57 0.0869 3.03 730 381.0 0.98 12813.1529 50.43 14 1038.67 51 0.0840 2.79 778 413.0 1.24 12413.9867 59.47 15 1044.58 64 0.0864 3.57 707 382.7 1.50 11914.0838 79.79 16 1052.86 52 0.0873 3.27 725 376.4 0.98 13214.8930 80.09 17 1057.28 52 0.0866 3.36 714 377.5 1.15 11416.0660135.75 18 1061.69 58 0.0877 3.74 699 369.6 1.01 11915.3000 87.06 19 1069.63 54 0.0878 3.17 769 408.6 1.08 12113.1567 84.79 20 1075.25 53 0.0874 3.39 749 404.7 1.40 12913.8133 70.37 Ave 962.05 48 0.0835 3.37 672 356.5 1.10 11813.4071 74.83 +/- 85.37 8 0.0035 0.49 71 35.3 0.17 10 1.7198 23.22 Min 819.28 32 0.0759 2.56 485 271.1 0.86 86 9.9120 42.59 Max 1075.25 64 0.0878 4.23 778 413.0 1.50 13216.0682135.75 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: 2539 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: 175 52.7% 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. 4499 upper limits added, 36/42 at lower/upper bound, average 4.01 A. 806 duplicate distance constraints deleted. 1367 of 3693 distance constraints, 1897 of 5495 assignments selected. 1367 constraints: 3 unchanged, 1364 combined, 0 deleted. 3693 of 3693 distance constraints, 7385 of 7385 assignments selected. 847 distance constraints deleted. 6135 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5692 upper limits, 12270 assignments. Distance bounds: -2.99 A: 340 6.0% 3.00-3.99 A: 3426 60.2% 4.00-4.99 A: 1714 30.1% 5.00-5.99 A: 206 3.6% 6.00- A: 0 0.0% All: 5692 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, 5692 upper limits, 12270 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 = 318.112. Structure annealed in 144 s, f = 318.108. Structure annealed in 151 s, f = 351.008. Structure annealed in 146 s, f = 290.462. Structure annealed in 149 s, f = 320.193. Structure annealed in 147 s, f = 265.261. Structure annealed in 115 s, f = 311.940. Structure annealed in 108 s, f = 268.330. Structure annealed in 149 s, f = 305.877. Structure annealed in 148 s, f = 280.405. Structure annealed in 147 s, f = 285.432. Structure annealed in 141 s, f = 303.821. Structure annealed in 145 s, f = 278.700. Structure annealed in 148 s, f = 293.064. Structure annealed in 146 s, f = 324.485. Structure annealed in 148 s, f = 306.004. Structure annealed in 152 s, f = 273.057. Structure annealed in 149 s, f = 297.996. Structure annealed in 148 s, f = 288.365. Structure annealed in 146 s, f = 328.103. Structure annealed in 145 s, f = 274.538. Structure annealed in 151 s, f = 346.176. Structure annealed in 146 s, f = 267.493. Structure annealed in 149 s, f = 301.975. Structure annealed in 150 s, f = 310.481. Structure annealed in 150 s, f = 301.699. Structure annealed in 149 s, f = 265.466. Structure annealed in 149 s, f = 289.511. Structure annealed in 146 s, f = 288.619. Structure annealed in 145 s, f = 271.316. Structure annealed in 149 s, f = 287.992. Structure annealed in 150 s, f = 332.436. Structure annealed in 141 s, f = 274.466. Structure annealed in 148 s, f = 299.845. Structure annealed in 142 s, f = 319.829. Structure annealed in 150 s, f = 284.840. Structure annealed in 149 s, f = 276.852. Structure annealed in 151 s, f = 293.719. Structure annealed in 108 s, f = 315.608. Structure annealed in 118 s, f = 282.472. Structure annealed in 149 s, f = 292.432. Structure annealed in 149 s, f = 308.201. Structure annealed in 152 s, f = 319.278. Structure annealed in 148 s, f = 276.028. Structure annealed in 151 s, f = 311.236. Structure annealed in 149 s, f = 286.767. Structure annealed in 139 s, f = 279.819. Structure annealed in 150 s, f = 281.517. Structure annealed in 146 s, f = 278.036. Structure annealed in 147 s, f = 318.275. Structure annealed in 149 s, f = 323.949. Structure annealed in 151 s, f = 301.783. Structure annealed in 150 s, f = 295.971. Structure annealed in 149 s, f = 302.064. Structure annealed in 150 s, f = 285.854. Structure annealed in 150 s, f = 312.098. Structure annealed in 148 s, f = 305.486. Structure annealed in 149 s, f = 315.414. Structure annealed in 147 s, f = 292.957. Structure annealed in 112 s, f = 292.511. Structure annealed in 139 s, f = 287.407. Structure annealed in 146 s, f = 278.969. Structure annealed in 148 s, f = 300.097. Structure annealed in 148 s, f = 283.849. Structure annealed in 152 s, f = 286.434. Structure annealed in 146 s, f = 294.992. Structure annealed in 141 s, f = 307.798. Structure annealed in 144 s, f = 286.871. Structure annealed in 142 s, f = 275.926. Structure annealed in 145 s, f = 270.803. Structure annealed in 144 s, f = 277.469. Structure annealed in 149 s, f = 281.654. Structure annealed in 150 s, f = 267.772. Structure annealed in 148 s, f = 313.306. Structure annealed in 153 s, f = 302.514. Structure annealed in 148 s, f = 284.827. Structure annealed in 153 s, f = 314.903. Structure annealed in 118 s, f = 308.126. Structure annealed in 148 s, f = 281.087. Structure annealed in 150 s, f = 293.478. Structure annealed in 147 s, f = 287.492. Structure annealed in 147 s, f = 279.798. Structure annealed in 146 s, f = 290.287. Structure annealed in 151 s, f = 361.204. Structure annealed in 146 s, f = 322.421. Structure annealed in 146 s, f = 277.698. Structure annealed in 146 s, f = 278.461. Structure annealed in 146 s, f = 294.777. Structure annealed in 148 s, f = 287.384. Structure annealed in 151 s, f = 318.674. Structure annealed in 149 s, f = 294.456. Structure annealed in 149 s, f = 275.155. Structure annealed in 148 s, f = 272.176. Structure annealed in 148 s, f = 309.447. Structure annealed in 144 s, f = 276.542. Structure annealed in 149 s, f = 270.898. Structure annealed in 117 s, f = 302.398. Structure annealed in 116 s, f = 293.974. Structure annealed in 119 s, f = 269.277. Structure annealed in 113 s, f = 287.040. 100 structures finished in 920 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 265.26 51 0.0818 1.66 199 125.3 0.69 60 5.6441 29.59 2 265.47 46 0.0809 1.72 188 129.2 0.53 68 6.5347 31.90 3 267.49 53 0.0810 1.73 195 130.9 0.67 69 6.4591 32.69 4 267.77 45 0.0811 1.72 186 126.6 0.72 60 6.6302 34.06 5 268.33 61 0.0830 1.93 166 120.4 0.65 68 5.7903 21.23 6 269.28 49 0.0808 2.00 193 130.5 0.73 67 6.5691 30.54 7 270.80 54 0.0822 1.65 165 131.6 0.73 76 6.3725 28.38 8 270.90 57 0.0825 1.74 196 129.1 0.66 65 5.8497 28.82 9 271.32 56 0.0839 2.32 168 118.0 0.57 61 5.8251 23.30 10 272.18 53 0.0826 1.70 186 128.6 0.72 67 6.3613 24.91 11 273.06 53 0.0816 1.78 197 133.4 0.75 79 6.7039 29.20 12 274.47 60 0.0828 1.75 188 130.7 0.71 62 5.8114 26.43 13 274.54 56 0.0835 2.07 179 125.4 0.54 73 6.3545 35.88 14 275.16 56 0.0828 1.89 188 132.0 0.81 70 6.2149 29.98 15 275.93 56 0.0824 1.76 196 132.7 0.69 65 6.0945 38.72 16 276.03 54 0.0828 1.92 186 131.4 0.68 74 6.6140 40.19 17 276.54 49 0.0825 2.08 200 130.1 0.69 73 6.8107 34.63 18 276.85 49 0.0823 1.84 196 133.7 0.63 75 6.6425 38.29 19 277.47 49 0.0819 2.05 200 135.9 0.72 71 6.4925 27.41 20 277.70 48 0.0810 1.54 209 137.1 0.78 85 7.0280 24.91 Ave 272.33 53 0.0822 1.84 189 129.6 0.68 69 6.3402 30.55 +/- 3.94 4 0.0009 0.18 12 4.6 0.07 6 0.3778 5.12 Min 265.26 45 0.0808 1.54 165 118.0 0.53 60 5.6441 21.23 Max 277.70 61 0.0839 2.32 209 137.1 0.81 85 7.0280 40.19 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: 1026 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: 175 52.7% 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, 5692 upper limits, 12270 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. 1024 duplicate distance constraints deleted. 776 distance constraints deleted. 3373 symmetric dimer distance constraints added. 6 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5182 upper limits, 6740 assignments. Distance bounds: -2.99 A: 260 5.0% 3.00-3.99 A: 2168 41.8% 4.00-4.99 A: 2204 42.5% 5.00-5.99 A: 540 10.4% 6.00- A: 0 0.0% All: 5182 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, 5182 upper limits, 6740 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 = 2949.32. Structure annealed in 134 s, f = 2361.13. Structure annealed in 133 s, f = 2441.58. Structure annealed in 138 s, f = 3217.20. Structure annealed in 135 s, f = 2985.57. Structure annealed in 135 s, f = 3155.91. Structure annealed in 137 s, f = 3071.97. Structure annealed in 137 s, f = 3270.78. Structure annealed in 137 s, f = 3159.44. Structure annealed in 133 s, f = 2604.16. Structure annealed in 132 s, f = 2502.66. Structure annealed in 136 s, f = 3024.35. Structure annealed in 136 s, f = 3496.98. Structure annealed in 137 s, f = 2992.22. Structure annealed in 139 s, f = 3230.90. Structure annealed in 138 s, f = 3573.17. Structure annealed in 135 s, f = 3038.97. Structure annealed in 134 s, f = 3157.03. Structure annealed in 104 s, f = 2464.29. Structure annealed in 107 s, f = 3211.22. Structure annealed in 135 s, f = 2961.06. Structure annealed in 136 s, f = 3612.92. Structure annealed in 131 s, f = 2509.68. Structure annealed in 136 s, f = 3060.47. Structure annealed in 136 s, f = 2940.48. Structure annealed in 137 s, f = 3481.70. Structure annealed in 139 s, f = 3573.83. Structure annealed in 133 s, f = 2486.05. Structure annealed in 131 s, f = 2572.39. Structure annealed in 133 s, f = 2460.49. Structure annealed in 132 s, f = 2551.03. Structure annealed in 137 s, f = 2945.88. Structure annealed in 137 s, f = 2882.48. Structure annealed in 130 s, f = 2538.99. Structure annealed in 132 s, f = 2453.16. Structure annealed in 135 s, f = 3083.25. Structure annealed in 137 s, f = 3212.87. Structure annealed in 133 s, f = 3000.72. Structure annealed in 107 s, f = 3128.14. Structure annealed in 106 s, f = 3266.99. Structure annealed in 136 s, f = 2992.61. Structure annealed in 135 s, f = 2949.41. Structure annealed in 136 s, f = 3146.76. Structure annealed in 137 s, f = 2958.75. Structure annealed in 135 s, f = 3287.45. Structure annealed in 135 s, f = 3033.10. Structure annealed in 138 s, f = 2997.32. Structure annealed in 140 s, f = 2983.36. Structure annealed in 132 s, f = 2405.96. Structure annealed in 133 s, f = 2599.56. Structure annealed in 135 s, f = 2999.49. Structure annealed in 136 s, f = 3254.46. Structure annealed in 136 s, f = 3155.09. Structure annealed in 139 s, f = 3017.22. Structure annealed in 136 s, f = 3235.32. Structure annealed in 137 s, f = 3106.50. Structure annealed in 136 s, f = 3082.99. Structure annealed in 136 s, f = 3169.25. Structure annealed in 137 s, f = 3088.86. Structure annealed in 137 s, f = 3404.49. Structure annealed in 135 s, f = 2652.58. Structure annealed in 136 s, f = 3219.14. Structure annealed in 130 s, f = 2390.66. Structure annealed in 132 s, f = 3150.27. Structure annealed in 138 s, f = 3431.28. Structure annealed in 136 s, f = 3097.87. Structure annealed in 139 s, f = 3075.49. Structure annealed in 133 s, f = 2616.43. Structure annealed in 138 s, f = 3239.66. Structure annealed in 135 s, f = 2767.41. Structure annealed in 138 s, f = 3201.52. Structure annealed in 137 s, f = 3159.46. Structure annealed in 137 s, f = 2898.15. Structure annealed in 139 s, f = 3110.86. Structure annealed in 138 s, f = 3592.61. Structure annealed in 137 s, f = 3016.76. Structure annealed in 105 s, f = 2556.03. Structure annealed in 108 s, f = 3450.80. Structure annealed in 137 s, f = 3058.26. Structure annealed in 132 s, f = 2830.48. Structure annealed in 137 s, f = 3257.88. Structure annealed in 132 s, f = 2412.96. Structure annealed in 136 s, f = 2863.54. Structure annealed in 135 s, f = 2665.96. Structure annealed in 138 s, f = 3159.35. Structure annealed in 137 s, f = 3165.84. Structure annealed in 129 s, f = 2439.08. Structure annealed in 135 s, f = 3197.20. Structure annealed in 133 s, f = 3063.70. Structure annealed in 133 s, f = 2621.76. Structure annealed in 134 s, f = 3177.88. Structure annealed in 135 s, f = 3262.66. Structure annealed in 136 s, f = 3490.32. Structure annealed in 137 s, f = 3075.87. Structure annealed in 135 s, f = 2703.88. Structure annealed in 136 s, f = 3037.83. Structure annealed in 107 s, f = 2795.30. Structure annealed in 103 s, f = 2352.74. Structure annealed in 105 s, f = 3073.63. Structure annealed in 107 s, f = 2971.16. 100 structures finished in 859 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2352.74 634 0.3148 6.131381 730.8 1.49 13417.3395 71.57 2 2361.13 579 0.3028 6.381441 805.9 2.25 13515.7799 74.26 3 2390.66 588 0.3044 5.921485 812.2 2.21 13715.9023 82.13 4 2405.95 586 0.3161 6.511463 769.6 1.52 13417.4220 69.84 5 2412.96 617 0.3042 5.071627 863.5 1.92 12815.4050 65.41 6 2439.08 640 0.3258 6.981380 737.6 1.35 13316.1670 91.06 7 2441.58 622 0.3053 6.111570 846.0 1.89 14217.4027 73.76 8 2453.16 608 0.3063 6.331588 863.1 1.86 13215.8447 71.76 9 2460.49 601 0.3044 5.961542 863.7 2.13 13414.7737 70.12 10 2464.29 598 0.2959 6.331628 902.6 2.20 13216.5098 68.55 11 2486.05 586 0.3030 6.361631 892.9 2.46 12416.7219 74.99 12 2502.66 600 0.3083 5.941580 860.5 1.88 15018.7205 77.77 13 2509.68 606 0.3021 6.401622 894.9 2.32 14116.2164 86.66 14 2538.99 598 0.3083 6.021577 867.1 2.50 14116.9453 68.77 15 2551.03 607 0.2970 6.221649 937.7 2.31 13316.2126 72.95 16 2556.03 633 0.3087 5.341633 897.4 1.90 13218.4600 67.80 17 2572.38 643 0.3134 6.521536 856.2 2.01 13919.1818102.38 18 2599.56 593 0.3137 6.991539 864.8 2.28 12116.3138 64.48 19 2604.16 605 0.3072 6.651649 929.6 2.39 13216.5471 66.67 20 2616.43 675 0.3086 6.061778 965.6 2.29 14116.6542 74.68 Ave 2485.95 611 0.3075 6.211565 858.1 2.06 13516.7260 74.78 +/- 78.95 23 0.0067 0.45 96 60.4 0.32 6 1.0812 9.18 Min 2352.74 579 0.2959 5.071380 730.8 1.35 12114.7737 64.48 Max 2616.43 675 0.3258 6.991778 965.6 2.50 15019.1818102.38 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: 932 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: 175 52.7% 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, 5182 upper limits, 6740 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4383 upper limits added, 34/257 at lower/upper bound, average 4.15 A. 966 duplicate distance constraints deleted. 787 distance constraints deleted. 3796 symmetric dimer distance constraints added. 6 distance constraints deleted. Distance constraint file "cycle4.upl" written, 5254 upper limits, 7586 assignments. Distance bounds: -2.99 A: 216 4.1% 3.00-3.99 A: 1656 31.5% 4.00-4.99 A: 2212 42.1% 5.00-5.99 A: 1164 22.2% 6.00- A: 0 0.0% All: 5254 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, 5254 upper limits, 7586 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 = 2941.37. Structure annealed in 137 s, f = 2961.93. Structure annealed in 139 s, f = 2964.81. Structure annealed in 141 s, f = 3105.81. Structure annealed in 141 s, f = 3241.81. Structure annealed in 139 s, f = 3178.95. Structure annealed in 109 s, f = 2684.81. Structure annealed in 107 s, f = 2801.49. Structure annealed in 138 s, f = 3258.62. Structure annealed in 141 s, f = 2801.45. Structure annealed in 141 s, f = 3451.35. Structure annealed in 140 s, f = 2990.15. Structure annealed in 137 s, f = 2780.09. Structure annealed in 134 s, f = 2692.22. Structure annealed in 140 s, f = 2963.24. Structure annealed in 140 s, f = 3099.01. Structure annealed in 141 s, f = 3131.31. Structure annealed in 137 s, f = 2388.74. Structure annealed in 136 s, f = 2701.88. Structure annealed in 134 s, f = 2753.04. Structure annealed in 141 s, f = 3454.96. Structure annealed in 140 s, f = 2997.65. Structure annealed in 140 s, f = 2771.39. Structure annealed in 135 s, f = 3029.73. Structure annealed in 142 s, f = 3087.98. Structure annealed in 139 s, f = 2886.82. Structure annealed in 140 s, f = 3351.84. Structure annealed in 138 s, f = 3402.09. Structure annealed in 140 s, f = 3225.80. Structure annealed in 140 s, f = 3313.84. Structure annealed in 138 s, f = 2686.60. Structure annealed in 140 s, f = 3299.98. Structure annealed in 139 s, f = 3265.78. Structure annealed in 138 s, f = 2999.58. Structure annealed in 139 s, f = 3187.76. Structure annealed in 140 s, f = 3081.95. Structure annealed in 141 s, f = 3353.19. Structure annealed in 142 s, f = 3188.15. Structure annealed in 107 s, f = 2704.64. Structure annealed in 112 s, f = 3278.63. Structure annealed in 138 s, f = 2657.38. Structure annealed in 142 s, f = 3096.19. Structure annealed in 135 s, f = 2835.56. Structure annealed in 140 s, f = 3015.56. Structure annealed in 138 s, f = 2665.42. Structure annealed in 136 s, f = 2717.72. Structure annealed in 142 s, f = 3120.81. Structure annealed in 139 s, f = 3215.63. Structure annealed in 137 s, f = 2362.67. Structure annealed in 137 s, f = 2678.91. Structure annealed in 136 s, f = 2817.04. Structure annealed in 138 s, f = 2566.41. Structure annealed in 139 s, f = 3181.34. Structure annealed in 138 s, f = 3094.31. Structure annealed in 138 s, f = 3140.33. Structure annealed in 138 s, f = 3262.63. Structure annealed in 140 s, f = 3490.13. Structure annealed in 137 s, f = 3120.99. Structure annealed in 136 s, f = 2814.82. Structure annealed in 141 s, f = 3357.27. Structure annealed in 137 s, f = 3117.73. Structure annealed in 139 s, f = 3110.88. Structure annealed in 136 s, f = 3065.88. Structure annealed in 141 s, f = 3097.33. Structure annealed in 138 s, f = 2769.80. Structure annealed in 142 s, f = 3374.05. Structure annealed in 140 s, f = 3268.07. Structure annealed in 140 s, f = 3113.61. Structure annealed in 137 s, f = 3478.47. Structure annealed in 139 s, f = 3132.06. Structure annealed in 143 s, f = 3668.13. Structure annealed in 136 s, f = 3244.71. Structure annealed in 136 s, f = 2913.13. Structure annealed in 137 s, f = 2574.74. Structure annealed in 138 s, f = 3121.59. Structure annealed in 138 s, f = 2630.51. Structure annealed in 107 s, f = 2411.38. Structure annealed in 108 s, f = 2767.61. Structure annealed in 136 s, f = 2757.83. Structure annealed in 137 s, f = 3133.75. Structure annealed in 135 s, f = 2718.57. Structure annealed in 138 s, f = 3058.15. Structure annealed in 136 s, f = 2637.02. Structure annealed in 140 s, f = 3334.69. Structure annealed in 136 s, f = 2648.37. Structure annealed in 141 s, f = 2715.85. Structure annealed in 138 s, f = 3046.81. Structure annealed in 141 s, f = 3394.65. Structure annealed in 140 s, f = 2900.52. Structure annealed in 139 s, f = 2821.35. Structure annealed in 137 s, f = 3147.52. Structure annealed in 135 s, f = 2942.98. Structure annealed in 136 s, f = 2813.10. Structure annealed in 137 s, f = 3197.65. Structure annealed in 135 s, f = 2704.46. Structure annealed in 131 s, f = 2682.82. Structure annealed in 112 s, f = 3558.11. Structure annealed in 105 s, f = 3012.42. Structure annealed in 110 s, f = 2750.44. Structure annealed in 107 s, f = 2727.77. 100 structures finished in 877 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2362.68 725 0.2865 6.141512 772.5 1.28 15020.0169 73.15 2 2388.74 693 0.2865 6.131517 793.4 1.52 14518.5411 69.83 3 2411.38 694 0.2872 6.091474 797.1 1.77 14918.9273 73.01 4 2566.41 737 0.2821 6.171719 919.3 1.80 16222.0613 79.48 5 2574.74 718 0.2943 8.101608 850.1 1.71 15021.8834117.99 6 2630.51 767 0.2940 7.391660 898.6 1.71 16421.2905 91.21 7 2637.02 761 0.2965 7.791618 877.0 1.80 15820.6033 76.36 8 2648.37 763 0.2902 7.731654 897.7 2.10 16022.3273103.86 9 2657.38 789 0.2909 5.921732 936.5 1.68 14720.8548120.00 10 2665.42 737 0.2850 5.851698 942.2 2.16 15622.5745102.20 11 2678.91 784 0.2862 5.841756 953.5 1.82 15921.8413101.19 12 2682.83 749 0.2922 8.061719 931.9 2.15 15721.2892107.25 13 2684.81 700 0.2902 7.341719 938.6 1.99 14920.7392 78.32 14 2686.61 754 0.2865 6.541777 957.4 1.88 14823.2720100.86 15 2692.22 747 0.2901 7.481728 930.4 1.96 14822.2451111.56 16 2701.88 766 0.2957 7.511724 931.7 1.44 16122.3302 90.46 17 2704.46 792 0.2907 7.801761 954.0 1.93 17122.8325 86.86 18 2704.64 733 0.2970 7.521692 915.9 1.46 15520.8336100.12 19 2715.86 826 0.2933 8.131870 975.6 1.54 17424.2498103.42 20 2717.72 779 0.2910 6.171745 941.0 1.70 15524.0894100.33 Ave 2625.63 751 0.2903 6.981684 905.7 1.77 15621.6401 94.37 +/- 107.98 34 0.0040 0.84 95 57.1 0.24 8 1.4553 14.93 Min 2362.68 693 0.2821 5.841474 772.5 1.28 14518.5411 69.83 Max 2717.72 826 0.2970 8.131870 975.6 2.16 17424.2498120.00 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: 948 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: 175 52.7% 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, 5254 upper limits, 7586 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4214 upper limits added, 33/282 at lower/upper bound, average 4.15 A. 1013 duplicate distance constraints deleted. 761 distance constraints deleted. 3353 symmetric dimer distance constraints added. 10 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4870 upper limits, 6696 assignments. Distance bounds: -2.99 A: 182 3.7% 3.00-3.99 A: 1572 32.3% 4.00-4.99 A: 1944 39.9% 5.00-5.99 A: 1166 23.9% 6.00- A: 0 0.0% All: 4870 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, 4870 upper limits, 6696 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 120 s, f = 1381.02. Structure annealed in 116 s, f = 1355.94. Structure annealed in 117 s, f = 1413.67. Structure annealed in 118 s, f = 1365.38. Structure annealed in 117 s, f = 1350.48. Structure annealed in 116 s, f = 1358.25. Structure annealed in 103 s, f = 1336.75. Structure annealed in 109 s, f = 1537.89. Structure annealed in 119 s, f = 1347.87. Structure annealed in 128 s, f = 2711.34. Structure annealed in 118 s, f = 1405.01. Structure annealed in 118 s, f = 1363.19. Structure annealed in 118 s, f = 1352.22. Structure annealed in 118 s, f = 1394.53. Structure annealed in 118 s, f = 1356.23. Structure annealed in 119 s, f = 1370.40. Structure annealed in 117 s, f = 1369.49. Structure annealed in 117 s, f = 1335.41. Structure annealed in 117 s, f = 1393.00. Structure annealed in 117 s, f = 1337.04. Structure annealed in 118 s, f = 1343.03. Structure annealed in 120 s, f = 1360.15. Structure annealed in 117 s, f = 1338.01. Structure annealed in 118 s, f = 1376.61. Structure annealed in 117 s, f = 1355.42. Structure annealed in 119 s, f = 1389.51. Structure annealed in 119 s, f = 1337.24. Structure annealed in 118 s, f = 1530.73. Structure annealed in 117 s, f = 1333.47. Structure annealed in 117 s, f = 1377.25. Structure annealed in 118 s, f = 1370.52. Structure annealed in 117 s, f = 1347.56. Structure annealed in 115 s, f = 1363.30. Structure annealed in 116 s, f = 1351.70. Structure annealed in 116 s, f = 1377.20. Structure annealed in 119 s, f = 1342.60. Structure annealed in 118 s, f = 1311.37. Structure annealed in 113 s, f = 1361.73. Structure annealed in 102 s, f = 1419.37. Structure annealed in 98 s, f = 1363.21. Structure annealed in 118 s, f = 1365.02. Structure annealed in 116 s, f = 1348.51. Structure annealed in 119 s, f = 1345.25. Structure annealed in 116 s, f = 1363.20. Structure annealed in 117 s, f = 1344.22. Structure annealed in 118 s, f = 1339.84. Structure annealed in 117 s, f = 1356.39. Structure annealed in 118 s, f = 1306.24. Structure annealed in 117 s, f = 1332.45. Structure annealed in 118 s, f = 1402.79. Structure annealed in 118 s, f = 1339.77. Structure annealed in 116 s, f = 1346.79. Structure annealed in 119 s, f = 1348.85. Structure annealed in 117 s, f = 1391.52. Structure annealed in 120 s, f = 1535.67. Structure annealed in 118 s, f = 1329.53. Structure annealed in 119 s, f = 1367.76. Structure annealed in 124 s, f = 2160.43. Structure annealed in 98 s, f = 1342.92. Structure annealed in 119 s, f = 1360.76. Structure annealed in 115 s, f = 1371.71. Structure annealed in 117 s, f = 1360.34. Structure annealed in 119 s, f = 1364.68. Structure annealed in 116 s, f = 1353.90. Structure annealed in 117 s, f = 1396.43. Structure annealed in 120 s, f = 1343.71. Structure annealed in 119 s, f = 1369.75. Structure annealed in 118 s, f = 1345.86. Structure annealed in 117 s, f = 1345.07. Structure annealed in 119 s, f = 1371.02. Structure annealed in 117 s, f = 1347.43. Structure annealed in 117 s, f = 1351.16. Structure annealed in 120 s, f = 1310.30. Structure annealed in 120 s, f = 1355.57. Structure annealed in 118 s, f = 1366.06. Structure annealed in 116 s, f = 1327.43. Structure annealed in 116 s, f = 1333.75. Structure annealed in 107 s, f = 1335.45. Structure annealed in 104 s, f = 1389.63. Structure annealed in 119 s, f = 1340.25. Structure annealed in 116 s, f = 1333.90. Structure annealed in 117 s, f = 1325.53. Structure annealed in 117 s, f = 1371.28. Structure annealed in 117 s, f = 1352.86. Structure annealed in 119 s, f = 1623.32. Structure annealed in 114 s, f = 1358.38. Structure annealed in 118 s, f = 1361.62. Structure annealed in 116 s, f = 1378.96. Structure annealed in 119 s, f = 1324.97. Structure annealed in 117 s, f = 1523.97. Structure annealed in 117 s, f = 1341.44. Structure annealed in 114 s, f = 1312.93. Structure annealed in 118 s, f = 1559.54. Structure annealed in 118 s, f = 1364.92. Structure annealed in 117 s, f = 1540.78. Structure annealed in 120 s, f = 1417.56. Structure annealed in 116 s, f = 1364.15. Structure annealed in 95 s, f = 1347.67. Structure annealed in 116 s, f = 1448.46. Structure annealed in 117 s, f = 1376.35. 100 structures finished in 709 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1306.24 682 0.2195 5.39 995 517.8 1.34 13716.8314 76.70 2 1310.29 668 0.2201 5.23 997 517.0 1.42 13617.5984 76.85 3 1311.37 644 0.2206 5.401042 528.8 1.17 12717.3625 88.93 4 1312.93 688 0.2196 5.271045 533.2 1.25 12817.0528 74.61 5 1324.97 688 0.2210 5.351068 540.9 1.49 13316.2410 71.29 6 1325.53 668 0.2181 5.281077 548.0 1.31 14517.8244 72.76 7 1327.43 670 0.2192 5.331066 542.2 1.43 14716.9801 70.05 8 1329.53 688 0.2224 5.441046 531.2 1.38 14217.3495 74.57 9 1332.45 682 0.2194 5.221017 530.7 1.28 12617.5364 71.67 10 1333.47 631 0.2245 5.191013 526.8 1.33 13015.6632 78.04 11 1333.75 691 0.2168 5.451034 544.2 1.30 14017.5248 69.86 12 1333.90 652 0.2242 5.271039 537.0 1.18 12514.8167 71.19 13 1335.41 707 0.2227 5.651041 538.3 1.33 12716.0969 73.29 14 1335.45 663 0.2189 5.291042 541.6 1.33 13417.1706 72.94 15 1336.75 669 0.2182 5.051061 542.0 1.09 13718.5695 75.56 16 1337.04 672 0.2240 5.471016 522.4 1.29 13016.6263 73.67 17 1337.24 667 0.2217 5.321043 530.0 1.34 12817.0344 68.52 18 1338.01 637 0.2225 5.591022 529.0 1.33 14116.8978 75.94 19 1339.77 640 0.2255 5.521051 539.2 1.41 12915.8491 72.82 20 1339.82 645 0.2208 5.411035 536.3 1.20 14617.9875 76.42 Ave 1329.07 668 0.2210 5.361038 533.8 1.31 13416.9507 74.28 +/- 10.33 20 0.0023 0.14 22 8.4 0.09 7 0.8581 4.21 Min 1306.24 631 0.2168 5.05 995 517.0 1.09 12514.8167 68.52 Max 1339.82 707 0.2255 5.651077 548.0 1.49 14718.5695 88.93 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: 777 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: 175 52.7% 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, 4870 upper limits, 6696 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 4143 upper limits added, 33/217 at lower/upper bound, average 4.13 A. 1033 duplicate distance constraints deleted. 752 distance constraints deleted. 3062 symmetric dimer distance constraints added. 14 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4702 upper limits, 6110 assignments. Distance bounds: -2.99 A: 198 4.2% 3.00-3.99 A: 1546 32.9% 4.00-4.99 A: 1908 40.6% 5.00-5.99 A: 1046 22.2% 6.00- A: 0 0.0% All: 4702 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, 4702 upper limits, 6110 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 104 s, f = 732.861. Structure annealed in 106 s, f = 724.298. Structure annealed in 107 s, f = 721.702. Structure annealed in 107 s, f = 731.518. Structure annealed in 108 s, f = 701.899. Structure annealed in 108 s, f = 763.044. Structure annealed in 93 s, f = 769.460. Structure annealed in 95 s, f = 721.278. Structure annealed in 106 s, f = 725.930. Structure annealed in 107 s, f = 723.121. Structure annealed in 106 s, f = 712.605. Structure annealed in 105 s, f = 725.136. Structure annealed in 107 s, f = 751.805. Structure annealed in 108 s, f = 713.817. Structure annealed in 103 s, f = 724.015. Structure annealed in 107 s, f = 726.116. Structure annealed in 108 s, f = 748.515. Structure annealed in 107 s, f = 725.294. Structure annealed in 107 s, f = 738.074. Structure annealed in 107 s, f = 724.809. Structure annealed in 109 s, f = 706.766. Structure annealed in 107 s, f = 748.923. Structure annealed in 108 s, f = 731.137. Structure annealed in 106 s, f = 725.450. Structure annealed in 106 s, f = 718.068. Structure annealed in 104 s, f = 764.391. Structure annealed in 106 s, f = 706.690. Structure annealed in 106 s, f = 714.204. Structure annealed in 105 s, f = 731.987. Structure annealed in 107 s, f = 780.126. Structure annealed in 106 s, f = 712.515. Structure annealed in 107 s, f = 739.587. Structure annealed in 105 s, f = 766.949. Structure annealed in 107 s, f = 723.992. Structure annealed in 107 s, f = 755.809. Structure annealed in 107 s, f = 731.588. Structure annealed in 104 s, f = 777.971. Structure annealed in 106 s, f = 790.604. Structure annealed in 87 s, f = 765.222. Structure annealed in 89 s, f = 755.174. Structure annealed in 106 s, f = 723.769. Structure annealed in 106 s, f = 726.211. Structure annealed in 108 s, f = 735.362. Structure annealed in 104 s, f = 764.961. Structure annealed in 106 s, f = 760.638. Structure annealed in 105 s, f = 743.606. Structure annealed in 105 s, f = 713.328. Structure annealed in 105 s, f = 735.733. Structure annealed in 106 s, f = 871.586. Structure annealed in 107 s, f = 723.114. Structure annealed in 107 s, f = 717.589. Structure annealed in 105 s, f = 719.786. Structure annealed in 106 s, f = 806.579. Structure annealed in 109 s, f = 747.055. Structure annealed in 105 s, f = 733.239. Structure annealed in 106 s, f = 712.982. Structure annealed in 108 s, f = 728.361. Structure annealed in 107 s, f = 740.024. Structure annealed in 88 s, f = 728.644. Structure annealed in 86 s, f = 749.085. Structure annealed in 104 s, f = 726.623. Structure annealed in 107 s, f = 731.915. Structure annealed in 104 s, f = 725.411. Structure annealed in 103 s, f = 735.824. Structure annealed in 108 s, f = 730.344. Structure annealed in 106 s, f = 743.130. Structure annealed in 105 s, f = 737.270. Structure annealed in 106 s, f = 729.459. Structure annealed in 106 s, f = 724.235. Structure annealed in 105 s, f = 731.431. Structure annealed in 106 s, f = 732.434. Structure annealed in 105 s, f = 716.319. Structure annealed in 108 s, f = 720.180. Structure annealed in 106 s, f = 776.483. Structure annealed in 105 s, f = 729.658. Structure annealed in 107 s, f = 719.345. Structure annealed in 108 s, f = 725.427. Structure annealed in 107 s, f = 724.625. Structure annealed in 105 s, f = 742.865. Structure annealed in 106 s, f = 708.891. Structure annealed in 107 s, f = 742.546. Structure annealed in 106 s, f = 717.530. Structure annealed in 106 s, f = 755.823. Structure annealed in 106 s, f = 750.610. Structure annealed in 107 s, f = 720.076. Structure annealed in 106 s, f = 726.307. Structure annealed in 105 s, f = 728.188. Structure annealed in 108 s, f = 722.897. Structure annealed in 106 s, f = 729.413. Structure annealed in 106 s, f = 711.720. Structure annealed in 108 s, f = 704.097. Structure annealed in 104 s, f = 744.051. Structure annealed in 106 s, f = 750.918. Structure annealed in 105 s, f = 766.076. Structure annealed in 107 s, f = 711.031. Structure annealed in 108 s, f = 728.268. Structure annealed in 88 s, f = 721.183. Structure annealed in 86 s, f = 745.639. Structure annealed in 85 s, f = 785.992. Structure annealed in 87 s, f = 745.883. 100 structures finished in 660 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 701.90 482 0.1631 4.67 676 351.0 0.96 12014.9439 80.57 2 704.10 524 0.1633 4.66 689 355.2 0.94 11814.6935 68.11 3 706.69 539 0.1620 4.50 692 361.0 0.94 12314.8484 76.28 4 706.77 514 0.1632 4.62 670 348.5 1.01 11715.1498 74.69 5 708.89 534 0.1644 4.75 686 355.6 0.97 11014.8540 73.44 6 711.03 524 0.1620 4.64 720 370.4 1.00 11514.0259 64.52 7 711.72 518 0.1651 4.78 691 363.0 0.93 11914.6061 76.32 8 712.52 511 0.1605 4.57 729 371.4 0.96 11714.9377 67.33 9 712.61 488 0.1622 4.52 723 365.0 0.94 12315.2582 79.62 10 712.98 536 0.1633 4.67 705 364.4 1.03 11814.6068 52.35 11 713.33 524 0.1628 4.45 700 365.6 0.96 12414.9653 70.65 12 713.82 510 0.1638 4.51 673 357.8 1.19 11714.3033 57.88 13 714.20 512 0.1642 4.50 695 362.8 1.02 11614.7983 71.54 14 716.32 506 0.1626 4.57 700 372.3 0.96 11014.5036 67.45 15 717.53 503 0.1662 4.75 680 360.3 0.93 11614.2578 62.17 16 717.59 519 0.1596 4.42 707 373.1 0.93 12115.3790 75.03 17 718.07 509 0.1626 4.59 697 370.0 0.99 11614.7338 57.24 18 719.35 525 0.1671 4.88 668 357.8 1.01 12314.1973 74.69 19 719.79 505 0.1621 4.52 689 367.5 0.98 11115.1218 68.43 20 720.08 569 0.1653 4.54 694 364.8 1.20 12514.2885 60.64 Ave 712.96 518 0.1633 4.61 694 362.9 0.99 11814.7236 68.95 +/- 5.10 18 0.0017 0.12 17 6.8 0.07 4 0.3654 7.63 Min 701.90 482 0.1596 4.42 668 348.5 0.93 11014.0259 52.35 Max 720.08 569 0.1671 4.88 729 373.1 1.20 12515.3790 80.57 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: 726 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: 175 52.7% 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, 4702 upper limits, 6110 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31549 upper limits, 31549 assignments. 1293 of 5419 peaks, 1787 of 7990 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1594 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. 3513 of 5419 peaks, 5055 of 7990 assignments selected. Peak list "c13no-cycle7.peaks" written, 3513 peaks, 4659 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. 281 of 5419 peaks, 531 of 7990 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 442 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. 332 of 5419 peaks, 617 of 7990 assignments selected. Peak list "fc12no-cycle7.peaks" written, 332 peaks, 533 assignments. Peak list "fc12no-cycle7-ref.peaks" written, 332 peaks, 156 assignments. 4065 upper limits added, 34/196 at lower/upper bound, average 4.12 A. 1049 duplicate distance constraints deleted. 605 ambiguous distance constraints replaced by 971 unambiguous ones. 1033 distance constraints deleted. 2349 symmetric dimer distance constraints added. 106 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4592 upper limits, 4592 assignments. Distance bounds: -2.99 A: 186 4.1% 3.00-3.99 A: 1406 30.6% 4.00-4.99 A: 1750 38.1% 5.00-5.99 A: 1246 27.1% 6.00- A: 0 0.0% All: 4592 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, 4592 upper limits, 4592 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 94 s, f = 525.431. Structure annealed in 94 s, f = 543.529. Structure annealed in 94 s, f = 493.837. Structure annealed in 93 s, f = 543.264. Structure annealed in 94 s, f = 542.189. Structure annealed in 93 s, f = 525.045. Structure annealed in 82 s, f = 528.739. Structure annealed in 82 s, f = 539.176. Structure annealed in 93 s, f = 523.567. Structure annealed in 92 s, f = 555.242. Structure annealed in 92 s, f = 524.825. Structure annealed in 91 s, f = 542.266. Structure annealed in 94 s, f = 543.495. Structure annealed in 95 s, f = 530.619. Structure annealed in 90 s, f = 507.532. Structure annealed in 93 s, f = 554.233. Structure annealed in 95 s, f = 514.928. Structure annealed in 90 s, f = 549.643. Structure annealed in 93 s, f = 551.055. Structure annealed in 92 s, f = 533.114. Structure annealed in 93 s, f = 565.078. Structure annealed in 94 s, f = 521.599. Structure annealed in 95 s, f = 563.875. Structure annealed in 94 s, f = 524.990. Structure annealed in 94 s, f = 515.705. Structure annealed in 94 s, f = 572.609. Structure annealed in 93 s, f = 538.193. Structure annealed in 94 s, f = 526.627. Structure annealed in 91 s, f = 554.654. Structure annealed in 92 s, f = 521.903. Structure annealed in 93 s, f = 560.479. Structure annealed in 95 s, f = 568.433. Structure annealed in 92 s, f = 546.198. Structure annealed in 95 s, f = 557.223. Structure annealed in 91 s, f = 502.439. Structure annealed in 94 s, f = 550.187. Structure annealed in 93 s, f = 576.501. Structure annealed in 94 s, f = 585.553. Structure annealed in 82 s, f = 534.860. Structure annealed in 84 s, f = 490.902. Structure annealed in 94 s, f = 539.892. Structure annealed in 92 s, f = 539.878. Structure annealed in 92 s, f = 538.111. Structure annealed in 92 s, f = 526.691. Structure annealed in 94 s, f = 528.171. Structure annealed in 94 s, f = 494.161. Structure annealed in 92 s, f = 542.974. Structure annealed in 92 s, f = 525.329. Structure annealed in 92 s, f = 538.940. Structure annealed in 90 s, f = 506.740. Structure annealed in 94 s, f = 523.610. Structure annealed in 90 s, f = 533.623. Structure annealed in 93 s, f = 522.264. Structure annealed in 93 s, f = 527.006. Structure annealed in 94 s, f = 484.601. Structure annealed in 92 s, f = 516.503. Structure annealed in 94 s, f = 533.250. Structure annealed in 94 s, f = 543.613. Structure annealed in 86 s, f = 524.659. Structure annealed in 84 s, f = 511.030. Structure annealed in 95 s, f = 492.236. Structure annealed in 93 s, f = 510.939. Structure annealed in 94 s, f = 548.570. Structure annealed in 95 s, f = 511.876. Structure annealed in 94 s, f = 558.164. Structure annealed in 92 s, f = 535.987. Structure annealed in 86 s, f = 536.741. Structure annealed in 95 s, f = 655.383. Structure annealed in 93 s, f = 583.858. Structure annealed in 92 s, f = 506.230. Structure annealed in 93 s, f = 497.786. Structure annealed in 92 s, f = 524.451. Structure annealed in 91 s, f = 528.422. Structure annealed in 93 s, f = 528.833. Structure annealed in 93 s, f = 488.629. Structure annealed in 94 s, f = 503.177. Structure annealed in 90 s, f = 525.978. Structure annealed in 97 s, f = 535.989. Structure annealed in 83 s, f = 531.245. Structure annealed in 93 s, f = 563.997. Structure annealed in 82 s, f = 550.458. Structure annealed in 93 s, f = 533.889. Structure annealed in 96 s, f = 548.123. Structure annealed in 93 s, f = 514.992. Structure annealed in 93 s, f = 547.609. Structure annealed in 94 s, f = 502.758. Structure annealed in 93 s, f = 502.475. Structure annealed in 93 s, f = 545.364. Structure annealed in 95 s, f = 494.254. Structure annealed in 89 s, f = 496.994. Structure annealed in 93 s, f = 515.101. Structure annealed in 90 s, f = 541.008. Structure annealed in 93 s, f = 560.519. Structure annealed in 92 s, f = 525.310. Structure annealed in 91 s, f = 531.947. Structure annealed in 93 s, f = 502.220. Structure annealed in 87 s, f = 518.253. Structure annealed in 91 s, f = 490.621. Structure annealed in 91 s, f = 495.517. Structure annealed in 92 s, f = 543.041. 100 structures finished in 564 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 484.60 441 0.1536 4.16 552 285.3 0.90 11713.5487 53.25 2 488.63 426 0.1566 4.17 556 291.9 0.86 11612.6526 49.97 3 490.62 460 0.1579 4.14 524 279.1 1.06 11312.6220 49.26 4 490.90 446 0.1555 4.17 528 282.9 0.92 11213.4199 54.44 5 492.24 486 0.1583 4.20 550 286.9 0.86 11612.7458 50.84 6 493.84 456 0.1585 4.12 525 282.8 0.87 11512.9629 51.54 7 494.16 459 0.1573 4.08 548 282.3 0.91 11513.3419 49.65 8 494.25 458 0.1559 4.16 542 281.0 0.88 11713.9708 65.83 9 495.52 452 0.1583 4.12 555 292.5 0.89 11612.8472 53.71 10 496.98 480 0.1574 4.10 562 287.5 0.86 11413.2454 48.82 11 497.79 465 0.1579 4.14 550 284.0 0.84 11213.6153 55.69 12 502.22 459 0.1577 4.13 566 289.4 0.88 11013.2658 49.21 13 502.44 469 0.1574 4.25 555 289.4 0.91 11413.5504 60.22 14 502.48 475 0.1592 4.11 561 286.5 0.92 11313.5637 59.37 15 502.76 465 0.1602 4.11 565 287.7 0.89 11512.7906 47.47 16 503.18 456 0.1588 4.11 561 292.3 0.86 11113.3247 51.10 17 506.23 452 0.1578 4.11 589 289.5 0.90 11613.9092 64.47 18 506.74 495 0.1584 4.16 560 291.1 0.88 11513.2255 49.01 19 507.53 490 0.1638 4.19 556 288.5 0.86 11512.4954 47.55 20 510.94 473 0.1621 4.15 580 299.1 0.90 11312.7208 54.62 Ave 498.20 463 0.1581 4.14 554 287.5 0.89 11413.1909 53.30 +/- 6.95 16 0.0021 0.04 16 4.6 0.05 2 0.4272 5.26 Min 484.60 426 0.1536 4.08 524 279.1 0.84 11012.4954 47.47 Max 510.94 495 0.1638 4.25 589 299.1 1.06 11713.9708 65.83 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: 629 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, 4592 upper limits, 4592 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 0.9925 20 ******************** swapped 47 PHE HB2 HB3 0.4323 20 -------------------- as input 50 PHE HB2 HB3 1.9955 20 ******************** swapped 51 HIS HB2 HB3 0.6899 20 ******************** swapped 53 GLU HB2 HB3 2.1598 20 -------------------- as input 57 GLY HA2 HA3 0.7259 20 ******************** swapped 58 PRO HB2 HB3 2.9439 20 ******************** swapped 58 PRO HG2 HG3 0.7830 20 -------------------- as input 58 PRO HD2 HD3 1.6718 20 ******************** swapped 59 GLN HG2 HG3 4.5508 20 -------------------- as input 62 LEU HB2 HB3 3.8424 20 -------------------- as input 64 GLN HB2 HB3 0.5859 20 -------------------- as input 64 GLN HE21 HE22 2.6150 20 -------------------- as input 65 LEU HB2 HB3 1.1709 20 ******************** swapped 67 GLU HG2 HG3 0.7396 20 -------------------- as input 71 GLN HE21 HE22 2.1564 20 -------------------- as input 72 TRP HB2 HB3 0.4549 20 ******************** swapped 73 LEU HB2 HB3 16.1380 20 -------------------- as input 75 PRO HD2 HD3 4.4362 20 -------------------- as input 78 ARG HB2 HB3 0.4291 20 ******************** swapped 87 LEU HB2 HB3 0.9659 20 -------------------- as input 91 GLN HG2 HG3 1.0905 20 ******************** swapped 91 GLN HE21 HE22 0.2623 20 ******************** swapped 92 PHE HB2 HB3 0.3920 20 ******************** swapped 94 GLY HA2 HA3 1.6935 20 ******************** swapped 96 LEU HB2 HB3 2.2788 20 -------------------- as input 97 PRO HB2 HB3 2.7525 20 -------------------- as input 97 PRO HG2 HG3 0.3047 20 -------------------- as input 97 PRO HD2 HD3 7.0959 20 ******************** swapped 100 ILE HG12 HG13 2.3380 20 ******************** swapped 101 GLN HB2 HB3 3.7464 20 -------------------- as input 101 GLN HG2 HG3 4.4296 20 ******************** swapped 101 GLN HE21 HE22 5.4842 20 -------------------- as input 109 PRO HB2 HB3 2.0501 20 ******************** swapped 109 PRO HG2 HG3 0.5213 20 -------------------- as input 109 PRO HD2 HD3 2.3044 20 ******************** swapped 112 PRO HB2 HB3 2.1898 20 -------------------- as input 112 PRO HG2 HG3 6.7041 20 -------------------- as input 112 PRO HD2 HD3 0.2603 20 -------------------- as input 338 PRO HB2 HB3 0.9818 20 ******************** swapped 347 PHE HB2 HB3 0.6948 20 -------------------- as input 350 PHE HB2 HB3 3.6021 20 ******************** swapped 351 HIS HB2 HB3 0.6522 20 ******************** swapped 353 GLU HB2 HB3 2.2208 20 -------------------- as input 357 GLY HA2 HA3 0.7436 20 ******************** swapped 358 PRO HB2 HB3 2.9164 20 ******************** swapped 358 PRO HG2 HG3 0.6401 20 -------------------- as input 358 PRO HD2 HD3 1.3439 20 ******************** swapped 359 GLN HG2 HG3 4.4101 20 -------------------- as input 362 LEU HB2 HB3 3.7967 20 -------------------- as input 364 GLN HB2 HB3 0.4909 20 -------------------- as input 364 GLN HE21 HE22 2.3180 20 -------------------- as input 365 LEU HB2 HB3 1.8058 20 ******************** swapped 367 GLU HG2 HG3 1.1518 20 -------------------- as input 371 GLN HE21 HE22 2.2416 20 -------------------- as input 372 TRP HB2 HB3 1.1594 20 ******************** swapped 373 LEU HB2 HB3 15.0710 20 -------------------- as input 373 LEU QD1 QD2 16.7725 20 -------------------- as input 375 PRO HD2 HD3 5.1917 20 -------------------- as input 378 ARG HB2 HB3 0.6290 20 ******************** swapped 383 MET HB2 HB3 0.3245 20 -------------------- as input 387 LEU HB2 HB3 1.2446 20 -------------------- as input 391 GLN HG2 HG3 1.2110 20 ******************** swapped 391 GLN HE21 HE22 0.3115 20 ******************** swapped 392 PHE HB2 HB3 0.3694 20 ******************** swapped 394 GLY HA2 HA3 2.2299 20 ******************** swapped 396 LEU HB2 HB3 2.3779 20 -------------------- as input 397 PRO HB2 HB3 2.5156 20 -------------------- as input 397 PRO HG2 HG3 0.3011 20 -------------------- as input 397 PRO HD2 HD3 7.3792 20 ******************** swapped 400 ILE HG12 HG13 2.2868 20 ******************** swapped 401 GLN HB2 HB3 3.8270 20 -------------------- as input 401 GLN HG2 HG3 4.3202 20 ******************** swapped 401 GLN HE21 HE22 5.3235 20 -------------------- as input 409 PRO HB2 HB3 1.6563 20 ******************** swapped 409 PRO HG2 HG3 0.5089 20 -------------------- as input 409 PRO HD2 HD3 1.5844 20 ******************** swapped 412 PRO HB2 HB3 2.3568 20 -------------------- as input 412 PRO HG2 HG3 7.5162 20 -------------------- as input 412 PRO HD2 HD3 0.4288 20 -------------------- as input 80 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 80 stereospecific assignments. Number of modified constraints: 4883 Distance constraint file "final.upl" written, 4883 upper limits, 4883 assignments. Distance bounds: -2.99 A: 209 4.3% 3.00-3.99 A: 1514 31.0% 4.00-4.99 A: 1909 39.1% 5.00-5.99 A: 1239 25.4% 6.00- A: 12 0.2% All: 4883 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 80 stereospecific assignments defined. Distance constraint file "final.upl" read, 4883 upper limits, 4883 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 103 s, f = 410.718. Structure annealed in 102 s, f = 416.384. Structure annealed in 100 s, f = 444.552. Structure annealed in 102 s, f = 429.557. Structure annealed in 103 s, f = 447.387. Structure annealed in 100 s, f = 437.212. Structure annealed in 90 s, f = 429.008. Structure annealed in 92 s, f = 435.871. Structure annealed in 103 s, f = 427.032. Structure annealed in 105 s, f = 413.964. Structure annealed in 104 s, f = 463.507. Structure annealed in 102 s, f = 449.549. Structure annealed in 101 s, f = 407.804. Structure annealed in 102 s, f = 423.066. Structure annealed in 101 s, f = 433.727. Structure annealed in 103 s, f = 431.262. Structure annealed in 103 s, f = 444.996. Structure annealed in 100 s, f = 441.024. Structure annealed in 99 s, f = 431.574. Structure annealed in 102 s, f = 425.369. Structure annealed in 98 s, f = 459.575. Structure annealed in 100 s, f = 440.875. Structure annealed in 101 s, f = 448.254. Structure annealed in 103 s, f = 456.448. Structure annealed in 104 s, f = 452.609. Structure annealed in 104 s, f = 428.577. Structure annealed in 96 s, f = 406.516. Structure annealed in 103 s, f = 419.377. Structure annealed in 102 s, f = 408.260. Structure annealed in 103 s, f = 458.794. Structure annealed in 102 s, f = 412.793. Structure annealed in 104 s, f = 427.518. Structure annealed in 104 s, f = 435.366. Structure annealed in 101 s, f = 413.703. Structure annealed in 104 s, f = 422.431. Structure annealed in 101 s, f = 430.296. Structure annealed in 98 s, f = 436.828. Structure annealed in 98 s, f = 417.945. Structure annealed in 90 s, f = 455.128. Structure annealed in 92 s, f = 416.565. Structure annealed in 96 s, f = 404.471. Structure annealed in 97 s, f = 433.003. Structure annealed in 102 s, f = 433.248. Structure annealed in 98 s, f = 433.265. Structure annealed in 97 s, f = 422.765. Structure annealed in 102 s, f = 418.703. Structure annealed in 104 s, f = 449.967. Structure annealed in 102 s, f = 441.674. Structure annealed in 103 s, f = 425.439. Structure annealed in 104 s, f = 423.482. Structure annealed in 98 s, f = 422.707. Structure annealed in 101 s, f = 428.100. Structure annealed in 104 s, f = 425.191. Structure annealed in 104 s, f = 450.850. Structure annealed in 101 s, f = 421.542. Structure annealed in 104 s, f = 434.406. Structure annealed in 103 s, f = 419.040. Structure annealed in 103 s, f = 422.257. Structure annealed in 95 s, f = 450.969. Structure annealed in 97 s, f = 420.090. Structure annealed in 88 s, f = 418.173. Structure annealed in 102 s, f = 418.816. Structure annealed in 98 s, f = 405.608. Structure annealed in 98 s, f = 439.426. Structure annealed in 100 s, f = 439.030. Structure annealed in 101 s, f = 443.118. Structure annealed in 104 s, f = 417.658. Structure annealed in 104 s, f = 419.318. Structure annealed in 101 s, f = 419.226. Structure annealed in 102 s, f = 409.898. Structure annealed in 104 s, f = 484.203. Structure annealed in 100 s, f = 432.065. Structure annealed in 101 s, f = 425.349. Structure annealed in 102 s, f = 424.553. Structure annealed in 97 s, f = 427.316. Structure annealed in 103 s, f = 423.178. Structure annealed in 101 s, f = 403.923. Structure annealed in 104 s, f = 424.608. Structure annealed in 100 s, f = 416.619. Structure annealed in 101 s, f = 424.829. Structure annealed in 102 s, f = 446.209. Structure annealed in 99 s, f = 417.229. Structure annealed in 97 s, f = 415.035. Structure annealed in 100 s, f = 431.531. Structure annealed in 98 s, f = 454.120. Structure annealed in 105 s, f = 408.080. Structure annealed in 104 s, f = 438.312. Structure annealed in 104 s, f = 511.976. Structure annealed in 97 s, f = 412.197. Structure annealed in 102 s, f = 433.797. Structure annealed in 103 s, f = 452.301. Structure annealed in 103 s, f = 438.730. Structure annealed in 104 s, f = 428.947. Structure annealed in 96 s, f = 433.284. Structure annealed in 104 s, f = 421.926. Structure annealed in 98 s, f = 417.118. Structure annealed in 89 s, f = 407.194. Structure annealed in 89 s, f = 437.222. Structure annealed in 86 s, f = 422.755. Structure annealed in 80 s, f = 409.668. 100 structures finished in 585 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 403.92 417 0.1109 4.14 493 252.1 0.87 11212.7340 48.67 2 404.47 422 0.1128 4.21 472 253.4 0.83 11312.6899 48.89 3 405.61 398 0.1118 4.17 484 253.1 0.94 10912.5614 49.53 4 406.52 416 0.1121 4.18 481 254.5 0.89 10812.6396 49.42 5 407.19 401 0.1120 4.18 485 254.0 0.90 10712.6595 49.27 6 407.80 396 0.1122 4.15 464 254.3 0.94 11612.6888 49.98 7 408.08 415 0.1127 4.19 454 249.2 0.91 11012.8512 48.94 8 408.26 391 0.1129 4.15 486 252.8 0.84 10812.5548 48.34 9 409.67 419 0.1118 4.14 497 263.0 0.89 11012.5393 49.08 10 409.90 411 0.1138 4.22 486 254.3 0.88 10912.5280 49.06 11 410.72 421 0.1141 4.17 471 257.8 0.87 11112.4321 48.85 12 412.20 417 0.1129 4.15 477 255.2 0.88 10312.7074 49.09 13 412.79 410 0.1127 4.16 499 260.1 0.93 11012.6663 48.61 14 413.70 430 0.1122 4.21 482 254.6 0.90 11413.0554 47.74 15 413.96 429 0.1131 4.23 482 255.9 0.83 10812.8964 48.65 16 415.04 418 0.1129 4.13 476 259.1 0.88 11312.9537 49.19 17 416.38 424 0.1137 4.23 500 260.5 0.85 11512.7030 48.87 18 416.57 398 0.1138 4.15 485 263.0 0.89 11512.5953 49.77 19 416.62 416 0.1125 4.21 490 260.4 0.82 11913.0381 51.92 20 417.12 426 0.1142 4.19 489 259.4 0.87 10812.5588 47.54 Ave 410.83 414 0.1128 4.18 483 256.3 0.88 11112.7027 49.07 +/- 4.19 11 0.0008 0.03 11 3.7 0.03 4 0.1692 0.87 Min 403.92 391 0.1109 4.13 454 249.2 0.82 10312.4321 47.54 Max 417.12 430 0.1142 4.23 500 263.0 0.94 11913.0554 51.92 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 ------ --- --- --- --- 1 104 43 5 0 2 104 44 4 0 3 101 46 5 0 4 99 49 4 0 5 103 43 5 1 (ASP 337) 6 104 43 4 1 (SER 36) 7 99 45 7 1 (ASP 37) 8 107 41 3 1 (ARG 378) 9 100 46 5 1 (GLU 125) 10 103 46 3 0 11 100 44 6 2 (TRP 72, ARG 74) 12 105 42 5 0 13 105 40 4 3 (ASP 37, SER 336, ASP 337) 14 99 46 6 1 (ASP 37) 15 102 46 4 0 16 103 44 5 0 17 102 45 3 2 (TRP 72, LEU 73) 18 105 41 4 2 (TRP 72, ARG 74) 19 100 48 4 0 20 100 47 5 0 all 67.3% 29.2% 3.0% 0.5% Postscript file "rama.ps" written. Computation time for final structure calculation: 633 s Total computation time: 8354 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 15-Jun-2005 17:27:23