30-Mar-2005 15:09:06 ___________________________________________________________________ CYANA 2.0 (intel) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=znf42_dimer autoaco ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=znf42_dimer ------------------------------------------------------------ Proton list: znf42_dimer - peakcheck: read prot znf42_dimer unknown=warn Chemical shift list "znf42_dimer.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_dimer - peakcheck: read prot znf42_dimer unknown=skip Chemical shift list "znf42_dimer.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_dimer - peakcheck: read prot znf42_dimer unknown=skip Chemical shift list "znf42_dimer.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_dimer - peakcheck: read prot znf42_dimer unknown=skip Chemical shift list "znf42_dimer.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. - 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 /usr/local/lib/cyana-2.0/lib/cyana.lib Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq znf42_dimer.seq Sequence file "znf42_dimer.seq" read, 220 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 28 s, f = 7.63050. Structure minimized in 27 s, f = 3.79166. Structure minimized in 27 s, f = 5.36068. Structure minimized in 22 s, f = 8.68580. Structure minimized in 29 s, f = 4.57267. Structure minimized in 45 s, f = 4.55131. Structure minimized in 28 s, f = 6.79145. Structure minimized in 23 s, f = 7.40051. Structure minimized in 20 s, f = 12.2063. Structure minimized in 27 s, f = 3.19312. Structure minimized in 20 s, f = 2.86309. Structure minimized in 26 s, f = 2.51495. Structure minimized in 39 s, f = 4.09175. Structure minimized in 22 s, f = 11.3690. Structure minimized in 20 s, f = 2.92165. Structure minimized in 27 s, f = 6.06581. Structure minimized in 21 s, f = 2.48525. Structure minimized in 22 s, f = 7.84678. Structure minimized in 24 s, f = 3.75581. Structure minimized in 22 s, f = 5.11768. Structure minimized in 39 s, f = 9.74349. Structure minimized in 21 s, f = 3.55049. Structure minimized in 23 s, f = 12.7153. Structure minimized in 27 s, f = 3.81231. Structure minimized in 25 s, f = 4.40365. Structure minimized in 25 s, f = 2.91587. Structure minimized in 23 s, f = 7.24475. Structure minimized in 45 s, f = 8.64761. Structure minimized in 23 s, f = 3.71225. Structure minimized in 27 s, f = 8.00047. Structure minimized in 19 s, f = 4.57959. Structure minimized in 23 s, f = 4.51493. Structure minimized in 23 s, f = 2.22091. Structure minimized in 29 s, f = 7.53075. Structure minimized in 26 s, f = 9.88940. Structure minimized in 23 s, f = 11.8848. Structure minimized in 21 s, f = 7.03537. Structure minimized in 26 s, f = 13.0219. Structure minimized in 46 s, f = 3.56009. Structure minimized in 21 s, f = 3.04260. Structure minimized in 36 s, f = 3.25718. Structure minimized in 22 s, f = 8.43896. Structure minimized in 23 s, f = 2.20920. Structure minimized in 27 s, f = 9.68036. Structure minimized in 30 s, f = 5.22954. Structure minimized in 51 s, f = 9.63233. Structure minimized in 24 s, f = 10.2285. Structure minimized in 45 s, f = 7.08439. Structure minimized in 55 s, f = 13.4253. Structure minimized in 27 s, f = 17.7091. Structure minimized in 29 s, f = 8.04695. Structure minimized in 22 s, f = 3.85717. Structure minimized in 25 s, f = 9.48931. Structure minimized in 25 s, f = 3.52746. Structure minimized in 26 s, f = 8.51017. Structure minimized in 23 s, f = 7.63040. Structure minimized in 24 s, f = 13.4079. Structure minimized in 24 s, f = 12.0630. Structure minimized in 21 s, f = 3.45957. Structure minimized in 23 s, f = 7.31942. Structure minimized in 46 s, f = 8.87465. Structure minimized in 27 s, f = 5.11686. Structure minimized in 47 s, f = 3.60426. Structure minimized in 24 s, f = 4.38571. Structure minimized in 23 s, f = 8.33038. Structure minimized in 24 s, f = 2.97698. Structure minimized in 22 s, f = 3.06475. Structure minimized in 26 s, f = 9.38406. Structure minimized in 20 s, f = 3.16630. Structure minimized in 23 s, f = 4.42099. Structure minimized in 34 s, f = 7.46249. Structure minimized in 38 s, f = 9.70913. Structure minimized in 55 s, f = 3.97945. Structure minimized in 26 s, f = 3.24371. Structure minimized in 23 s, f = 8.12454. Structure minimized in 40 s, f = 9.12912. Structure minimized in 47 s, f = 10.9538. Structure minimized in 28 s, f = 3.34351. Structure minimized in 27 s, f = 13.7341. Structure minimized in 26 s, f = 3.18928. Structure minimized in 20 s, f = 4.80273. Structure minimized in 26 s, f = 9.24227. Structure minimized in 29 s, f = 3.51227. Structure minimized in 25 s, f = 3.86479. Structure minimized in 26 s, f = 7.34391. Structure minimized in 27 s, f = 7.33600. Structure minimized in 22 s, f = 7.67145. Structure minimized in 30 s, f = 5.17685. Structure minimized in 25 s, f = 7.43737. Structure minimized in 30 s, f = 7.78320. Structure minimized in 26 s, f = 13.6979. Structure minimized in 30 s, f = 3.01117. Structure minimized in 38 s, f = 12.6146. Structure minimized in 27 s, f = 3.23629. Structure minimized in 26 s, f = 4.42423. Structure minimized in 26 s, f = 3.31696. Structure minimized in 27 s, f = 3.83732. Structure minimized in 36 s, f = 8.55605. Structure minimized in 28 s, f = 3.93262. Structure minimized in 26 s, f = 10.9049. 100 structures finished in 724 s (7 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 31568 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 31568 upper limits, 31568 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /usr/local/lib/cyana-2.0/lib/cyana.lib Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq znf42_dimer.seq Sequence file "znf42_dimer.seq" read, 220 residues. - init: molecules define 35..128 335..428 Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 - noeassign: calibration prot=znf42_dimer peaks=n15no,c13no,c13ar format= constan t= dref=4.0 - calibration: read prot znf42_dimer unknown=warn Chemical shift list "znf42_dimer.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_dimer unknown=warn append Chemical shift list "znf42_dimer.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_dimer unknown=warn append Chemical shift list "znf42_dimer.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: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - noeassign: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5087 peaks deleted. - noeassign: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 31568 upper limits, 31568 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 4425 upper limits added, 36/41 at lower/upper bound, average 4.02 A. - noeassign: distance unique 75 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 1513 of 4350 distance constraints, 6978 of 15315 assignments selected. - noeassign: distance combine sort=individual equal 1513 constraints: 1 unchanged, 1512 combined, 0 deleted. - noeassign: distance select "*, *" 4350 of 4350 distance constraints, 22287 of 22287 assignments selected. - noeassign: distance multiple 1098 distance constraints deleted. - noeassign: molecules symmetrize 19808 symmetric dimer distance constraints added. - noeassign: distance multiple 0 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 6504 upper limits, 39616 assignments. - noeassign: caltab Distance bounds: -2.99 A: 326 5.0% 3.00-3.99 A: 3886 59.7% 4.00-4.99 A: 2050 31.5% 5.00-5.99 A: 236 3.6% 6.00- A: 0 0.0% All: 6504 100.0% - noeassign: ramaaco Ramachandran angle constraints for 140 residues added. - noeassign: rotameraco Rotamer angle constraints for 254 residues added. - noeassign: write aco cycle.aco Angle constraint file "cycle.aco" written, 2722 constraints for 534 angles. - noeassign: structcalc constraints=cycle1.upl,znf42_dimer.aco,cycle.aco prefix=c ycle1 - structcalc: ./init - init: read lib /usr/local/lib/cyana-2.0/lib/cyana.lib Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq znf42_dimer.seq Sequence file "znf42_dimer.seq" read, 220 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, 6504 upper limits, 39616 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "cycle.aco" read, 2722 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 868 s, f = 538.407. Structure annealed in 867 s, f = 643.859. Structure annealed in 941 s, f = 1114.69. Structure annealed in 932 s, f = 1206.71. Structure annealed in 884 s, f = 661.667. Structure annealed in 939 s, f = 1360.01. Structure annealed in 886 s, f = 725.258. Structure annealed in 950 s, f = 1615.20. Structure annealed in 934 s, f = 1256.54. Structure annealed in 924 s, f = 734.773. Structure annealed in 889 s, f = 847.149. Structure annealed in 858 s, f = 646.309. Structure annealed in 940 s, f = 1499.14. Structure annealed in 929 s, f = 1077.53. Structure annealed in 945 s, f = 1360.25. Structure annealed in 940 s, f = 1095.07. Structure annealed in 899 s, f = 1084.86. Structure annealed in 896 s, f = 820.400. Structure annealed in 945 s, f = 1233.96. Structure annealed in 952 s, f = 1266.48. Structure annealed in 930 s, f = 1072.12. Structure annealed in 927 s, f = 987.918. Structure annealed in 894 s, f = 1005.85. Structure annealed in 925 s, f = 1003.49. Structure annealed in 873 s, f = 512.655. Structure annealed in 927 s, f = 1091.33. Structure annealed in 929 s, f = 1104.39. Structure annealed in 938 s, f = 1275.63. Structure annealed in 933 s, f = 1211.39. Structure annealed in 930 s, f = 1228.94. Structure annealed in 868 s, f = 723.972. Structure annealed in 935 s, f = 1144.09. Structure annealed in 878 s, f = 640.454. Structure annealed in 939 s, f = 1179.19. Structure annealed in 880 s, f = 657.657. Structure annealed in 876 s, f = 706.162. Structure annealed in 932 s, f = 1286.11. Structure annealed in 946 s, f = 1466.91. Structure annealed in 954 s, f = 1365.98. Structure annealed in 859 s, f = 580.567. Structure annealed in 882 s, f = 861.226. Structure annealed in 942 s, f = 1356.41. Structure annealed in 952 s, f = 1218.33. Structure annealed in 939 s, f = 1153.02. Structure annealed in 862 s, f = 585.715. Structure annealed in 952 s, f = 1451.16. Structure annealed in 935 s, f = 1463.32. Structure annealed in 943 s, f = 1271.64. Structure annealed in 862 s, f = 694.234. Structure annealed in 936 s, f = 1341.17. Structure annealed in 940 s, f = 1063.11. Structure annealed in 939 s, f = 1208.87. Structure annealed in 916 s, f = 1031.03. Structure annealed in 862 s, f = 736.923. Structure annealed in 948 s, f = 975.170. Structure annealed in 933 s, f = 1408.15. Structure annealed in 929 s, f = 1159.31. Structure annealed in 932 s, f = 1110.22. Structure annealed in 942 s, f = 1328.90. Structure annealed in 931 s, f = 1081.43. Structure annealed in 926 s, f = 986.472. Structure annealed in 945 s, f = 1205.91. Structure annealed in 936 s, f = 1026.36. Structure annealed in 952 s, f = 1237.69. Structure annealed in 853 s, f = 556.461. Structure annealed in 881 s, f = 642.893. Structure annealed in 920 s, f = 821.998. Structure annealed in 940 s, f = 1200.65. Structure annealed in 862 s, f = 596.455. Structure annealed in 940 s, f = 1165.14. Structure annealed in 933 s, f = 1138.09. Structure annealed in 950 s, f = 1311.45. Structure annealed in 869 s, f = 768.457. Structure annealed in 942 s, f = 1131.29. Structure annealed in 940 s, f = 1238.57. Structure annealed in 900 s, f = 703.334. Structure annealed in 920 s, f = 862.903. Structure annealed in 906 s, f = 1026.99. Structure annealed in 947 s, f = 1129.17. Structure annealed in 940 s, f = 1037.83. Structure annealed in 934 s, f = 1235.37. Structure annealed in 921 s, f = 960.277. Structure annealed in 931 s, f = 987.356. Structure annealed in 949 s, f = 1443.21. Structure annealed in 938 s, f = 1311.01. Structure annealed in 930 s, f = 1266.59. Structure annealed in 893 s, f = 503.200. Structure annealed in 937 s, f = 1229.06. Structure annealed in 925 s, f = 1035.75. Structure annealed in 935 s, f = 1267.73. Structure annealed in 929 s, f = 905.852. Structure annealed in 943 s, f = 1007.29. Structure annealed in 871 s, f = 672.811. Structure annealed in 912 s, f = 851.364. Structure annealed in 898 s, f = 679.918. Structure annealed in 853 s, f = 663.466. Structure annealed in 859 s, f = 571.765. Structure annealed in 844 s, f = 1210.49. Structure annealed in 769 s, f = 719.839. Structure annealed in 766 s, f = 1011.37. 100 structures finished in 23069 s (230 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 503.20 19 0.0652 3.14 355 215.1 0.83 97 8.0982 37.98 2 512.65 19 0.0667 2.84 364 216.1 0.63 87 7.6667 30.38 3 538.41 25 0.0699 3.19 343 198.5 0.68 90 7.2383 38.24 4 556.46 23 0.0694 3.07 373 220.1 0.80 93 7.9243 30.90 5 571.76 25 0.0691 3.01 412 234.6 1.03 101 9.0759 39.03 6 580.57 28 0.0704 3.09 387 219.4 0.81 88 9.8486 57.72 7 585.72 22 0.0719 3.14 379 217.2 0.84 95 8.4771 46.30 8 596.46 31 0.0730 3.36 401 218.0 0.80 88 7.4535 42.43 9 640.45 24 0.0732 3.24 465 257.4 0.87 92 8.3204 38.92 10 642.89 26 0.0728 3.09 450 249.9 0.94 9710.6061 52.26 11 643.86 34 0.0741 3.16 433 245.9 0.93 91 8.5551 37.96 12 646.30 32 0.0746 2.92 450 254.0 0.78 94 8.9693 55.27 13 657.66 30 0.0737 3.25 479 253.4 0.87 9911.6471101.37 14 661.67 23 0.0746 3.09 460 255.0 0.77 11610.7518 76.45 15 663.47 33 0.0743 3.16 462 261.9 1.12 93 8.9198 35.47 16 672.81 30 0.0742 3.19 435 247.3 0.86 11311.5723 44.90 17 679.92 33 0.0746 2.78 481 269.0 0.91 10810.8839 78.05 18 694.23 29 0.0749 3.05 462 256.3 0.83 9912.8929 74.58 19 703.34 28 0.0722 2.83 517 299.5 1.23 9210.0977 49.25 20 706.16 27 0.0744 2.88 556 291.7 0.81 10612.7298 63.51 Ave 622.90 27 0.0722 3.07 433 244.0 0.87 97 9.5864 51.55 +/- 61.16 4 0.0027 0.15 55 25.8 0.13 8 1.6900 18.28 Min 503.20 19 0.0652 2.78 343 198.5 0.63 87 7.2383 30.38 Max 706.16 34 0.0749 3.36 556 299.5 1.23 11612.8929101.37 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: 23706 s =================== NOE assignment cycle 2 =================== Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Chemical shift list "znf42_dimer.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_dimer.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_dimer.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% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle1.upl" read, 6504 upper limits, 39616 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31568 upper limits, 31568 assignments. 4313 upper limits added, 36/39 at lower/upper bound, average 4.01 A. 744 duplicate distance constraints deleted. 1296 of 3569 distance constraints, 1796 of 5245 assignments selected. 1296 constraints: 0 unchanged, 1296 combined, 0 deleted. 3569 of 3569 distance constraints, 7041 of 7041 assignments selected. 838 distance constraints deleted. 5819 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5462 upper limits, 11638 assignments. Distance bounds: -2.99 A: 306 5.6% 3.00-3.99 A: 3228 59.1% 4.00-4.99 A: 1724 31.6% 5.00-5.99 A: 198 3.6% 6.00- A: 0 0.0% All: 5462 100.0% Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Distance constraint file "cycle2.upl" read, 5462 upper limits, 11638 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "cycle.aco" read, 2722 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 331 s, f = 186.073. Structure annealed in 332 s, f = 196.238. Structure annealed in 328 s, f = 185.471. Structure annealed in 340 s, f = 381.411. Structure annealed in 333 s, f = 186.649. Structure annealed in 329 s, f = 181.213. Structure annealed in 328 s, f = 187.332. Structure annealed in 331 s, f = 192.916. Structure annealed in 328 s, f = 195.939. Structure annealed in 332 s, f = 183.744. Structure annealed in 330 s, f = 191.412. Structure annealed in 328 s, f = 180.354. Structure annealed in 326 s, f = 185.535. Structure annealed in 336 s, f = 193.010. Structure annealed in 334 s, f = 205.232. Structure annealed in 330 s, f = 217.283. Structure annealed in 336 s, f = 192.933. Structure annealed in 333 s, f = 188.166. Structure annealed in 331 s, f = 170.350. Structure annealed in 333 s, f = 200.773. Structure annealed in 332 s, f = 189.512. Structure annealed in 333 s, f = 179.933. Structure annealed in 329 s, f = 189.383. Structure annealed in 326 s, f = 175.705. Structure annealed in 330 s, f = 183.564. Structure annealed in 325 s, f = 184.110. Structure annealed in 325 s, f = 201.834. Structure annealed in 332 s, f = 197.013. Structure annealed in 328 s, f = 209.916. Structure annealed in 332 s, f = 190.105. Structure annealed in 327 s, f = 192.809. Structure annealed in 329 s, f = 210.645. Structure annealed in 333 s, f = 189.707. Structure annealed in 332 s, f = 185.906. Structure annealed in 332 s, f = 208.570. Structure annealed in 328 s, f = 189.766. Structure annealed in 334 s, f = 195.025. Structure annealed in 325 s, f = 214.532. Structure annealed in 329 s, f = 181.146. Structure annealed in 328 s, f = 256.174. Structure annealed in 326 s, f = 190.123. Structure annealed in 334 s, f = 178.220. Structure annealed in 328 s, f = 184.147. Structure annealed in 333 s, f = 174.133. Structure annealed in 333 s, f = 188.121. Structure annealed in 329 s, f = 176.566. Structure annealed in 330 s, f = 185.971. Structure annealed in 326 s, f = 179.706. Structure annealed in 330 s, f = 187.915. Structure annealed in 332 s, f = 184.932. Structure annealed in 327 s, f = 189.480. Structure annealed in 328 s, f = 191.238. Structure annealed in 331 s, f = 208.318. Structure annealed in 328 s, f = 186.412. Structure annealed in 334 s, f = 243.533. Structure annealed in 318 s, f = 193.969. Structure annealed in 336 s, f = 188.555. Structure annealed in 337 s, f = 228.912. Structure annealed in 328 s, f = 180.333. Structure annealed in 327 s, f = 181.610. Structure annealed in 331 s, f = 188.750. Structure annealed in 326 s, f = 182.580. Structure annealed in 336 s, f = 187.101. Structure annealed in 340 s, f = 197.714. Structure annealed in 327 s, f = 195.344. Structure annealed in 329 s, f = 177.684. Structure annealed in 330 s, f = 233.402. Structure annealed in 331 s, f = 201.620. Structure annealed in 334 s, f = 263.750. Structure annealed in 328 s, f = 184.507. Structure annealed in 330 s, f = 186.419. Structure annealed in 328 s, f = 180.074. Structure annealed in 332 s, f = 188.469. Structure annealed in 325 s, f = 208.972. Structure annealed in 330 s, f = 183.628. Structure annealed in 326 s, f = 250.732. Structure annealed in 332 s, f = 200.772. Structure annealed in 330 s, f = 238.755. Structure annealed in 333 s, f = 191.993. Structure annealed in 329 s, f = 182.904. Structure annealed in 334 s, f = 187.134. Structure annealed in 330 s, f = 196.025. Structure annealed in 330 s, f = 191.500. Structure annealed in 331 s, f = 187.697. Structure annealed in 327 s, f = 180.462. Structure annealed in 328 s, f = 175.836. Structure annealed in 328 s, f = 190.282. Structure annealed in 327 s, f = 205.762. Structure annealed in 335 s, f = 189.677. Structure annealed in 342 s, f = 206.721. Structure annealed in 325 s, f = 192.730. Structure annealed in 339 s, f = 307.275. Structure annealed in 329 s, f = 191.025. Structure annealed in 331 s, f = 186.170. Structure annealed in 332 s, f = 202.344. Structure annealed in 332 s, f = 197.650. Structure annealed in 327 s, f = 205.016. Structure annealed in 334 s, f = 196.892. Structure annealed in 330 s, f = 188.938. Structure annealed in 326 s, f = 187.240. 100 structures finished in 8287 s (82 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 170.35 20 0.0663 1.47 140 97.1 0.68 47 5.4995 33.30 2 174.13 14 0.0659 1.44 140 105.7 0.62 54 5.5400 29.88 3 175.83 25 0.0674 1.45 122 99.5 0.68 57 5.3636 30.97 4 175.84 20 0.0652 1.46 147 108.8 0.67 48 5.7588 31.75 5 176.57 17 0.0676 1.48 127 101.3 0.55 47 5.7153 36.42 6 177.65 21 0.0673 1.45 144 98.3 0.68 48 5.6770 31.64 7 178.22 20 0.0672 1.38 142 105.3 0.64 48 5.3994 25.83 8 179.71 18 0.0691 1.40 135 99.0 0.74 46 5.2009 27.57 9 179.93 18 0.0658 1.42 159 112.2 0.70 53 6.0039 30.93 10 180.07 19 0.0677 1.49 128 101.6 0.74 48 5.7669 34.27 11 180.33 17 0.0674 1.46 136 109.2 0.66 55 5.1905 23.43 12 180.35 16 0.0655 1.43 162 113.8 0.69 48 5.7129 32.50 13 180.46 18 0.0676 1.44 137 104.9 0.71 59 5.7908 32.89 14 181.15 24 0.0676 1.61 152 106.1 0.60 47 5.5874 29.20 15 181.21 18 0.0664 1.81 154 117.2 0.60 61 5.9790 32.38 16 181.61 26 0.0696 1.53 120 100.5 0.57 54 5.3438 28.04 17 182.58 15 0.0659 1.42 162 112.1 0.71 51 6.3261 37.92 18 182.90 18 0.0662 1.36 163 115.9 0.64 60 6.3281 29.07 19 183.56 11 0.0663 1.41 149 115.3 0.65 59 6.0845 30.41 20 183.63 17 0.0668 1.46 166 113.2 0.62 56 6.0933 30.27 Ave 179.30 19 0.0669 1.47 144 106.9 0.66 52 5.7181 30.93 +/- 3.32 3 0.0011 0.09 14 6.4 0.05 5 0.3307 3.28 Min 170.35 11 0.0652 1.36 120 97.1 0.55 46 5.1905 23.43 Max 183.63 26 0.0696 1.81 166 117.2 0.74 61 6.3281 37.92 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: 8506 s =================== NOE assignment cycle 3 =================== Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Chemical shift list "znf42_dimer.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_dimer.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_dimer.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% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle2.upl" read, 5462 upper limits, 11638 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31568 upper limits, 31568 assignments. 4224 upper limits added, 36/36 at lower/upper bound, average 4.00 A. 952 duplicate distance constraints deleted. 771 distance constraints deleted. 3246 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5002 upper limits, 6492 assignments. Distance bounds: -2.99 A: 258 5.2% 3.00-3.99 A: 2048 40.9% 4.00-4.99 A: 2152 43.0% 5.00-5.99 A: 536 10.7% 6.00- A: 0 0.0% All: 5002 100.0% Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Distance constraint file "cycle3.upl" read, 5002 upper limits, 6492 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "cycle.aco" read, 2722 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 235 s, f = 341.256. Structure annealed in 241 s, f = 547.197. Structure annealed in 234 s, f = 345.246. Structure annealed in 237 s, f = 372.415. Structure annealed in 234 s, f = 362.136. Structure annealed in 239 s, f = 672.529. Structure annealed in 234 s, f = 391.070. Structure annealed in 233 s, f = 358.198. Structure annealed in 237 s, f = 347.921. Structure annealed in 237 s, f = 373.753. Structure annealed in 240 s, f = 400.304. Structure annealed in 238 s, f = 368.251. Structure annealed in 236 s, f = 368.398. Structure annealed in 236 s, f = 423.335. Structure annealed in 240 s, f = 343.051. Structure annealed in 237 s, f = 356.523. Structure annealed in 237 s, f = 356.447. Structure annealed in 230 s, f = 376.281. Structure annealed in 231 s, f = 354.617. Structure annealed in 232 s, f = 345.096. Structure annealed in 234 s, f = 357.620. Structure annealed in 233 s, f = 333.166. Structure annealed in 233 s, f = 361.709. Structure annealed in 231 s, f = 367.284. Structure annealed in 239 s, f = 349.240. Structure annealed in 235 s, f = 399.238. Structure annealed in 236 s, f = 341.969. Structure annealed in 236 s, f = 355.646. Structure annealed in 234 s, f = 456.156. Structure annealed in 231 s, f = 336.041. Structure annealed in 233 s, f = 322.345. Structure annealed in 237 s, f = 439.471. Structure annealed in 238 s, f = 373.138. Structure annealed in 234 s, f = 402.088. Structure annealed in 244 s, f = 522.823. Structure annealed in 236 s, f = 354.987. Structure annealed in 239 s, f = 375.967. Structure annealed in 245 s, f = 492.897. Structure annealed in 234 s, f = 344.322. Structure annealed in 238 s, f = 534.814. Structure annealed in 239 s, f = 376.117. Structure annealed in 237 s, f = 515.915. Structure annealed in 238 s, f = 362.290. Structure annealed in 237 s, f = 358.812. Structure annealed in 244 s, f = 389.615. Structure annealed in 244 s, f = 551.937. Structure annealed in 235 s, f = 340.490. Structure annealed in 237 s, f = 344.325. Structure annealed in 234 s, f = 325.304. Structure annealed in 240 s, f = 351.474. Structure annealed in 240 s, f = 567.079. Structure annealed in 238 s, f = 382.997. Structure annealed in 237 s, f = 412.345. Structure annealed in 243 s, f = 429.745. Structure annealed in 240 s, f = 382.507. Structure annealed in 240 s, f = 463.431. Structure annealed in 242 s, f = 389.779. Structure annealed in 258 s, f = 509.677. Structure annealed in 244 s, f = 350.623. Structure annealed in 238 s, f = 369.856. Structure annealed in 236 s, f = 353.141. Structure annealed in 233 s, f = 333.977. Structure annealed in 238 s, f = 331.457. Structure annealed in 238 s, f = 354.533. Structure annealed in 235 s, f = 355.726. Structure annealed in 236 s, f = 355.229. Structure annealed in 238 s, f = 336.878. Structure annealed in 250 s, f = 562.741. Structure annealed in 239 s, f = 356.519. Structure annealed in 240 s, f = 358.845. Structure annealed in 249 s, f = 530.362. Structure annealed in 248 s, f = 360.880. Structure annealed in 232 s, f = 358.953. Structure annealed in 236 s, f = 339.122. Structure annealed in 237 s, f = 361.392. Structure annealed in 243 s, f = 356.147. Structure annealed in 238 s, f = 379.464. Structure annealed in 237 s, f = 325.591. Structure annealed in 244 s, f = 408.005. Structure annealed in 246 s, f = 370.167. Structure annealed in 236 s, f = 344.055. Structure annealed in 239 s, f = 360.900. Structure annealed in 237 s, f = 372.417. Structure annealed in 244 s, f = 368.826. Structure annealed in 240 s, f = 359.201. Structure annealed in 237 s, f = 347.499. Structure annealed in 244 s, f = 371.470. Structure annealed in 243 s, f = 344.264. Structure annealed in 241 s, f = 434.822. Structure annealed in 241 s, f = 361.860. Structure annealed in 242 s, f = 370.800. Structure annealed in 239 s, f = 359.548. Structure annealed in 245 s, f = 549.066. Structure annealed in 236 s, f = 362.612. Structure annealed in 236 s, f = 350.961. Structure annealed in 242 s, f = 598.857. Structure annealed in 242 s, f = 516.069. Structure annealed in 249 s, f = 585.575. Structure annealed in 235 s, f = 525.179. Structure annealed in 223 s, f = 345.664. 100 structures finished in 6007 s (60 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 322.34 204 0.1282 2.81 255 144.8 0.65 54 4.9800 22.49 2 325.30 196 0.1297 2.12 233 143.8 0.78 51 5.0374 22.09 3 325.59 213 0.1287 2.52 243 144.8 0.65 60 5.1982 22.26 4 331.46 215 0.1302 2.11 245 147.7 0.71 53 5.1429 22.53 5 333.17 206 0.1309 2.39 230 145.0 0.72 52 5.2966 23.35 6 333.98 208 0.1318 1.93 213 140.8 0.76 53 5.5571 24.07 7 336.04 207 0.1317 2.07 234 142.1 0.77 50 5.2532 23.51 8 336.88 218 0.1314 2.11 233 147.2 0.74 51 5.2270 25.72 9 339.12 196 0.1300 2.58 261 153.7 0.79 51 5.6117 26.10 10 340.49 221 0.1315 2.24 237 151.2 0.83 55 5.2107 22.47 11 341.26 197 0.1325 2.56 238 147.0 0.73 52 5.3253 22.79 12 341.97 209 0.1315 2.94 257 145.4 0.72 59 5.7717 30.27 13 343.05 211 0.1338 2.09 223 146.7 0.66 50 5.1249 24.15 14 344.06 215 0.1323 2.66 275 156.6 0.66 57 5.0821 24.95 15 344.26 209 0.1318 2.08 264 154.0 0.80 50 5.1494 22.99 16 344.32 205 0.1307 2.41 248 153.8 0.72 59 5.9732 37.82 17 344.33 214 0.1322 2.10 251 155.5 0.78 56 5.2042 23.90 18 345.10 212 0.1325 2.04 255 153.5 0.69 55 5.1823 24.57 19 345.25 215 0.1322 2.49 252 153.5 0.70 54 5.5129 25.10 20 345.66 211 0.1317 2.13 261 158.5 0.70 58 5.3365 25.10 Ave 338.18 209 0.1313 2.32 245 149.3 0.73 54 5.3089 24.81 +/- 7.15 7 0.0013 0.28 15 5.1 0.05 3 0.2480 3.50 Min 322.34 196 0.1282 1.93 213 140.8 0.65 50 4.9800 22.09 Max 345.66 221 0.1338 2.94 275 158.5 0.83 60 5.9732 37.82 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: 6187 s =================== NOE assignment cycle 4 =================== Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Chemical shift list "znf42_dimer.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_dimer.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_dimer.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% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle3.upl" read, 5002 upper limits, 6492 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31568 upper limits, 31568 assignments. 4209 upper limits added, 34/151 at lower/upper bound, average 4.11 A. 1018 duplicate distance constraints deleted. 750 distance constraints deleted. 3078 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle4.upl" written, 4882 upper limits, 6156 assignments. Distance bounds: -2.99 A: 208 4.3% 3.00-3.99 A: 1662 34.0% 4.00-4.99 A: 2058 42.2% 5.00-5.99 A: 950 19.5% 6.00- A: 0 0.0% All: 4882 100.0% Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Distance constraint file "cycle4.upl" read, 4882 upper limits, 6156 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "cycle.aco" read, 2722 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 210 s, f = 62.3998. Structure annealed in 210 s, f = 70.6859. Structure annealed in 211 s, f = 66.1703. Structure annealed in 210 s, f = 65.3182. Structure annealed in 212 s, f = 75.0594. Structure annealed in 212 s, f = 74.4654. Structure annealed in 212 s, f = 74.9719. Structure annealed in 210 s, f = 88.4759. Structure annealed in 202 s, f = 83.0640. Structure annealed in 205 s, f = 89.4003. Structure annealed in 202 s, f = 93.4148. Structure annealed in 205 s, f = 68.8446. Structure annealed in 208 s, f = 92.6727. Structure annealed in 210 s, f = 86.4838. Structure annealed in 208 s, f = 71.4452. Structure annealed in 212 s, f = 74.5520. Structure annealed in 203 s, f = 71.7701. Structure annealed in 205 s, f = 84.1915. Structure annealed in 209 s, f = 70.6634. Structure annealed in 215 s, f = 74.3437. Structure annealed in 209 s, f = 80.8831. Structure annealed in 214 s, f = 83.9029. Structure annealed in 207 s, f = 65.7137. Structure annealed in 211 s, f = 79.1358. Structure annealed in 211 s, f = 227.427. Structure annealed in 210 s, f = 81.4890. Structure annealed in 212 s, f = 81.1992. Structure annealed in 213 s, f = 84.1635. Structure annealed in 210 s, f = 71.9101. Structure annealed in 213 s, f = 125.494. Structure annealed in 206 s, f = 67.2901. Structure annealed in 208 s, f = 73.1363. Structure annealed in 210 s, f = 59.1106. Structure annealed in 212 s, f = 66.9558. Structure annealed in 204 s, f = 84.3387. Structure annealed in 211 s, f = 65.3899. Structure annealed in 214 s, f = 57.7112. Structure annealed in 247 s, f = 69.0482. Structure annealed in 238 s, f = 74.1241. Structure annealed in 218 s, f = 80.7987. Structure annealed in 207 s, f = 81.4560. Structure annealed in 209 s, f = 83.4179. Structure annealed in 214 s, f = 68.8911. Structure annealed in 211 s, f = 254.350. Structure annealed in 210 s, f = 229.340. Structure annealed in 204 s, f = 59.1429. Structure annealed in 207 s, f = 82.4242. Structure annealed in 215 s, f = 87.3993. Structure annealed in 209 s, f = 61.3212. Structure annealed in 210 s, f = 66.4327. Structure annealed in 218 s, f = 410.332. Structure annealed in 211 s, f = 74.6367. Structure annealed in 210 s, f = 65.0480. Structure annealed in 211 s, f = 222.508. Structure annealed in 213 s, f = 60.5462. Structure annealed in 214 s, f = 63.5004. Structure annealed in 209 s, f = 68.8989. Structure annealed in 207 s, f = 72.2051. Structure annealed in 203 s, f = 86.6557. Structure annealed in 208 s, f = 67.3873. Structure annealed in 208 s, f = 79.7934. Structure annealed in 204 s, f = 68.7665. Structure annealed in 206 s, f = 57.7056. Structure annealed in 219 s, f = 81.7134. Structure annealed in 206 s, f = 67.9636. Structure annealed in 210 s, f = 73.5456. Structure annealed in 207 s, f = 64.3471. Structure annealed in 211 s, f = 78.7265. Structure annealed in 213 s, f = 91.3822. Structure annealed in 213 s, f = 73.8467. Structure annealed in 205 s, f = 57.5988. Structure annealed in 212 s, f = 82.6613. Structure annealed in 209 s, f = 67.4319. Structure annealed in 212 s, f = 80.1810. Structure annealed in 208 s, f = 92.3532. Structure annealed in 212 s, f = 70.2359. Structure annealed in 207 s, f = 58.3972. Structure annealed in 207 s, f = 68.9582. Structure annealed in 211 s, f = 80.3854. Structure annealed in 208 s, f = 80.4349. Structure annealed in 215 s, f = 225.039. Structure annealed in 209 s, f = 60.8871. Structure annealed in 209 s, f = 66.7254. Structure annealed in 208 s, f = 72.9665. Structure annealed in 209 s, f = 69.4539. Structure annealed in 213 s, f = 80.9409. Structure annealed in 205 s, f = 81.1751. Structure annealed in 207 s, f = 75.6291. Structure annealed in 208 s, f = 70.9938. Structure annealed in 207 s, f = 219.355. Structure annealed in 208 s, f = 71.2381. Structure annealed in 209 s, f = 68.4839. Structure annealed in 206 s, f = 206.851. Structure annealed in 209 s, f = 89.9900. Structure annealed in 204 s, f = 73.1361. Structure annealed in 214 s, f = 103.832. Structure annealed in 209 s, f = 77.1431. Structure annealed in 213 s, f = 79.6861. Structure annealed in 200 s, f = 67.8214. Structure annealed in 198 s, f = 76.5516. 100 structures finished in 5295 s (52 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 57.60 68 0.0454 1.33 76 66.8 0.49 36 3.5943 19.77 2 57.71 74 0.0447 1.12 78 67.4 0.55 29 3.5068 19.95 3 57.71 64 0.0446 1.08 70 68.3 0.59 35 3.4814 19.79 4 58.40 72 0.0447 1.36 76 73.1 0.53 39 3.7601 20.07 5 59.11 70 0.0457 1.44 75 70.3 0.52 36 3.4529 19.74 6 59.14 70 0.0452 1.01 77 70.7 0.56 37 3.6782 21.36 7 60.55 74 0.0469 1.29 77 71.2 0.58 34 3.5155 19.47 8 60.89 68 0.0468 1.29 80 71.0 0.54 37 3.7187 21.13 9 61.32 75 0.0461 1.05 88 71.2 0.49 37 4.0165 21.08 10 62.40 72 0.0468 1.12 84 73.7 0.53 33 3.7256 22.14 11 63.50 67 0.0495 1.64 67 65.8 0.57 34 3.8944 21.24 12 64.35 74 0.0475 1.33 83 74.7 0.56 37 3.6147 19.88 13 65.05 96 0.0506 1.03 70 66.3 0.55 32 3.6194 20.42 14 65.32 78 0.0489 1.20 85 71.4 0.52 37 3.8711 21.36 15 65.39 74 0.0498 1.38 82 67.2 0.52 28 3.9400 19.77 16 65.71 72 0.0484 1.43 90 75.7 0.53 32 3.5503 19.90 17 66.17 82 0.0503 1.28 84 71.4 0.54 32 3.6215 20.84 18 66.43 78 0.0506 1.38 86 68.5 0.55 29 3.9569 22.29 19 66.73 82 0.0503 1.31 85 69.2 0.54 35 3.8287 21.42 20 66.96 86 0.0505 1.40 72 70.5 0.55 32 3.8785 19.63 Ave 62.52 75 0.0477 1.27 79 70.2 0.54 34 3.7113 20.56 +/- 3.33 7 0.0022 0.16 6 2.7 0.02 3 0.1696 0.86 Min 57.60 64 0.0446 1.01 67 65.8 0.49 28 3.4529 19.47 Max 66.96 96 0.0506 1.64 90 75.7 0.59 39 4.0165 22.29 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: 5471 s =================== NOE assignment cycle 5 =================== Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Chemical shift list "znf42_dimer.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_dimer.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_dimer.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% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle4.upl" read, 4882 upper limits, 6156 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31568 upper limits, 31568 assignments. 4157 upper limits added, 33/186 at lower/upper bound, average 4.11 A. 1104 duplicate distance constraints deleted. 717 distance constraints deleted. 2767 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4672 upper limits, 5534 assignments. Distance bounds: -2.99 A: 216 4.6% 3.00-3.99 A: 1598 34.2% 4.00-4.99 A: 1880 40.2% 5.00-5.99 A: 974 20.8% 6.00- A: 0 0.0% All: 4672 100.0% Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Distance constraint file "cycle5.upl" read, 4672 upper limits, 5534 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "cycle.aco" read, 2722 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 197 s, f = 41.2509. Structure annealed in 199 s, f = 40.2259. Structure annealed in 193 s, f = 45.7935. Structure annealed in 194 s, f = 34.6959. Structure annealed in 197 s, f = 46.1108. Structure annealed in 200 s, f = 41.3342. Structure annealed in 199 s, f = 39.1953. Structure annealed in 201 s, f = 39.9842. Structure annealed in 193 s, f = 31.3341. Structure annealed in 199 s, f = 198.423. Structure annealed in 192 s, f = 103.228. Structure annealed in 198 s, f = 63.0370. Structure annealed in 194 s, f = 40.0480. Structure annealed in 195 s, f = 31.6914. Structure annealed in 194 s, f = 51.3606. Structure annealed in 192 s, f = 35.2373. Structure annealed in 192 s, f = 31.6388. Structure annealed in 198 s, f = 45.7949. Structure annealed in 196 s, f = 41.8364. Structure annealed in 197 s, f = 43.9250. Structure annealed in 197 s, f = 32.0763. Structure annealed in 196 s, f = 47.1657. Structure annealed in 197 s, f = 40.6945. Structure annealed in 201 s, f = 71.4981. Structure annealed in 193 s, f = 46.7018. Structure annealed in 191 s, f = 36.5956. Structure annealed in 193 s, f = 27.8368. Structure annealed in 193 s, f = 34.1604. Structure annealed in 194 s, f = 47.8165. Structure annealed in 197 s, f = 37.4132. Structure annealed in 194 s, f = 56.0220. Structure annealed in 191 s, f = 35.3563. Structure annealed in 203 s, f = 199.533. Structure annealed in 198 s, f = 32.3067. Structure annealed in 196 s, f = 32.3846. Structure annealed in 196 s, f = 38.1847. Structure annealed in 193 s, f = 33.8922. Structure annealed in 194 s, f = 47.0351. Structure annealed in 196 s, f = 47.2817. Structure annealed in 198 s, f = 36.1705. Structure annealed in 192 s, f = 46.1971. Structure annealed in 198 s, f = 209.419. Structure annealed in 197 s, f = 44.0463. Structure annealed in 193 s, f = 52.5988. Structure annealed in 199 s, f = 40.3447. Structure annealed in 202 s, f = 195.908. Structure annealed in 198 s, f = 41.2749. Structure annealed in 199 s, f = 43.2349. Structure annealed in 198 s, f = 51.9465. Structure annealed in 194 s, f = 43.5990. Structure annealed in 202 s, f = 174.400. Structure annealed in 199 s, f = 40.6882. Structure annealed in 194 s, f = 31.9265. Structure annealed in 195 s, f = 41.7400. Structure annealed in 193 s, f = 34.4778. Structure annealed in 197 s, f = 30.7108. Structure annealed in 194 s, f = 25.7644. Structure annealed in 198 s, f = 41.5463. Structure annealed in 194 s, f = 31.0292. Structure annealed in 198 s, f = 35.2645. Structure annealed in 196 s, f = 40.1336. Structure annealed in 195 s, f = 38.6894. Structure annealed in 200 s, f = 175.255. Structure annealed in 193 s, f = 45.8399. Structure annealed in 192 s, f = 31.0205. Structure annealed in 197 s, f = 58.5860. Structure annealed in 193 s, f = 40.3246. Structure annealed in 196 s, f = 35.4563. Structure annealed in 195 s, f = 36.7108. Structure annealed in 196 s, f = 39.2984. Structure annealed in 194 s, f = 45.4169. Structure annealed in 198 s, f = 33.9403. Structure annealed in 203 s, f = 209.524. Structure annealed in 197 s, f = 48.3013. Structure annealed in 199 s, f = 25.9223. Structure annealed in 193 s, f = 34.6582. Structure annealed in 193 s, f = 40.1150. Structure annealed in 193 s, f = 41.0398. Structure annealed in 194 s, f = 37.0765. Structure annealed in 201 s, f = 36.5394. Structure annealed in 196 s, f = 40.7339. Structure annealed in 200 s, f = 32.6369. Structure annealed in 195 s, f = 26.3651. Structure annealed in 197 s, f = 38.1174. Structure annealed in 193 s, f = 31.7538. Structure annealed in 195 s, f = 38.3512. Structure annealed in 192 s, f = 39.9413. Structure annealed in 198 s, f = 46.7791. Structure annealed in 198 s, f = 70.5512. Structure annealed in 198 s, f = 38.6872. Structure annealed in 196 s, f = 40.4904. Structure annealed in 194 s, f = 43.5405. Structure annealed in 195 s, f = 32.9998. Structure annealed in 197 s, f = 50.7331. Structure annealed in 198 s, f = 39.2026. Structure annealed in 197 s, f = 30.6690. Structure annealed in 200 s, f = 47.6632. Structure annealed in 196 s, f = 37.7593. Structure annealed in 196 s, f = 44.7810. *** WARNING: Only 99 out of 100 structures finished. 99 structures selected. 99 structures finished in 4968 s (50 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 25.76 124 0.0291 0.84 39 41.9 0.43 25 3.0671 16.83 2 25.92 123 0.0296 0.87 37 40.5 0.43 22 3.0134 16.59 3 26.37 134 0.0318 0.85 30 39.3 0.40 14 2.8262 16.76 4 27.84 149 0.0318 0.84 37 42.7 0.40 19 2.8969 17.07 5 30.67 170 0.0355 0.95 36 43.7 0.44 18 2.8832 16.69 6 30.71 155 0.0325 0.95 47 48.5 0.49 21 2.7645 16.89 7 31.02 170 0.0342 0.91 41 46.9 0.45 16 3.0439 21.57 8 31.03 146 0.0321 0.93 47 44.1 0.42 23 3.6318 28.23 9 31.33 153 0.0360 0.92 39 42.6 0.38 16 3.1301 18.74 10 31.64 155 0.0355 0.92 34 42.4 0.44 24 3.0094 19.14 11 31.69 135 0.0331 0.84 47 45.7 0.42 22 3.4423 24.98 12 31.75 146 0.0333 0.94 44 47.0 0.53 21 3.0045 16.87 13 31.93 164 0.0336 0.97 49 47.4 0.40 27 3.2289 22.73 14 32.08 133 0.0315 0.93 54 48.7 0.44 30 3.5849 23.91 15 32.31 151 0.0344 0.96 46 45.5 0.37 27 3.4462 21.69 16 32.38 169 0.0346 0.89 42 45.1 0.53 23 3.1998 20.87 17 32.64 170 0.0363 0.88 48 47.1 0.37 19 3.0274 20.34 18 33.00 155 0.0347 0.91 48 46.0 0.40 23 3.4707 26.74 19 33.89 158 0.0363 0.94 44 46.5 0.46 24 3.0322 18.10 20 33.94 150 0.0344 0.97 50 53.9 0.38 26 3.2974 17.79 Ave 30.89 151 0.0335 0.91 43 45.3 0.43 22 3.1500 20.13 +/- 2.40 14 0.0020 0.04 6 3.2 0.04 4 0.2473 3.53 Min 25.76 123 0.0291 0.84 30 39.3 0.37 14 2.7645 16.59 Max 33.94 170 0.0363 0.97 54 53.9 0.53 30 3.6318 28.23 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: 5140 s =================== NOE assignment cycle 6 =================== Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Chemical shift list "znf42_dimer.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_dimer.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_dimer.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% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle5.upl" read, 4672 upper limits, 5534 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31568 upper limits, 31568 assignments. 4113 upper limits added, 33/165 at lower/upper bound, average 4.11 A. 1153 duplicate distance constraints deleted. 697 distance constraints deleted. 2589 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4526 upper limits, 5178 assignments. Distance bounds: -2.99 A: 214 4.7% 3.00-3.99 A: 1560 34.5% 4.00-4.99 A: 1838 40.6% 5.00-5.99 A: 910 20.1% 6.00- A: 0 0.0% All: 4526 100.0% Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Distance constraint file "cycle6.upl" read, 4526 upper limits, 5178 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "cycle.aco" read, 2722 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 185 s, f = 26.9457. Structure annealed in 186 s, f = 15.1657. Structure annealed in 186 s, f = 19.4455. Structure annealed in 190 s, f = 25.6729. Structure annealed in 189 s, f = 30.7519. Structure annealed in 194 s, f = 31.5512. Structure annealed in 188 s, f = 48.6032. Structure annealed in 189 s, f = 40.0412. Structure annealed in 191 s, f = 156.079. Structure annealed in 191 s, f = 126.364. Structure annealed in 195 s, f = 30.7586. Structure annealed in 186 s, f = 26.1654. Structure annealed in 197 s, f = 162.819. Structure annealed in 194 s, f = 156.289. Structure annealed in 190 s, f = 24.6238. Structure annealed in 189 s, f = 23.2439. Structure annealed in 186 s, f = 14.9166. Structure annealed in 189 s, f = 29.0401. Structure annealed in 194 s, f = 31.9346. Structure annealed in 191 s, f = 39.7313. Structure annealed in 189 s, f = 28.8265. Structure annealed in 192 s, f = 39.3031. Structure annealed in 185 s, f = 21.6196. Structure annealed in 190 s, f = 27.0462. Structure annealed in 184 s, f = 24.3633. Structure annealed in 191 s, f = 39.6541. Structure annealed in 189 s, f = 22.4145. Structure annealed in 187 s, f = 25.6735. Structure annealed in 187 s, f = 21.8371. Structure annealed in 192 s, f = 40.5629. Structure annealed in 191 s, f = 41.8334. Structure annealed in 189 s, f = 25.1906. Structure annealed in 191 s, f = 141.832. Structure annealed in 192 s, f = 21.6535. Structure annealed in 192 s, f = 24.6294. Structure annealed in 192 s, f = 30.5654. Structure annealed in 192 s, f = 27.9306. Structure annealed in 189 s, f = 38.1809. Structure annealed in 184 s, f = 27.7081. Structure annealed in 188 s, f = 26.9307. Structure annealed in 189 s, f = 20.6783. Structure annealed in 188 s, f = 20.6132. Structure annealed in 188 s, f = 26.7837. Structure annealed in 187 s, f = 22.9988. Structure annealed in 186 s, f = 27.7726. Structure annealed in 189 s, f = 27.6743. Structure annealed in 186 s, f = 29.8331. Structure annealed in 192 s, f = 41.8001. Structure annealed in 183 s, f = 15.9960. Structure annealed in 184 s, f = 17.9008. Structure annealed in 187 s, f = 31.2481. Structure annealed in 184 s, f = 17.6893. Structure annealed in 184 s, f = 18.0647. Structure annealed in 185 s, f = 20.1052. Structure annealed in 194 s, f = 46.7180. Structure annealed in 186 s, f = 24.1873. Structure annealed in 189 s, f = 35.0681. Structure annealed in 191 s, f = 28.6993. Structure annealed in 192 s, f = 28.7118. Structure annealed in 192 s, f = 30.3830. Structure annealed in 188 s, f = 19.9827. Structure annealed in 189 s, f = 35.4246. Structure annealed in 184 s, f = 18.0988. Structure annealed in 188 s, f = 30.5767. Structure annealed in 188 s, f = 24.0731. Structure annealed in 187 s, f = 126.319. Structure annealed in 190 s, f = 26.1320. Structure annealed in 188 s, f = 29.6560. Structure annealed in 187 s, f = 27.5691. Structure annealed in 192 s, f = 27.6448. Structure annealed in 188 s, f = 22.2153. Structure annealed in 184 s, f = 19.3144. Structure annealed in 186 s, f = 25.7981. Structure annealed in 187 s, f = 28.4466. Structure annealed in 189 s, f = 28.8759. Structure annealed in 186 s, f = 32.5801. Structure annealed in 186 s, f = 31.7794. Structure annealed in 189 s, f = 37.2340. Structure annealed in 189 s, f = 24.6837. Structure annealed in 187 s, f = 30.3211. Structure annealed in 187 s, f = 27.0071. Structure annealed in 190 s, f = 44.4149. Structure annealed in 190 s, f = 31.5980. Structure annealed in 185 s, f = 15.4712. Structure annealed in 184 s, f = 30.2933. Structure annealed in 188 s, f = 26.5976. Structure annealed in 189 s, f = 31.8755. Structure annealed in 188 s, f = 126.973. Structure annealed in 186 s, f = 27.7047. Structure annealed in 188 s, f = 147.184. Structure annealed in 185 s, f = 25.4866. Structure annealed in 186 s, f = 24.2583. Structure annealed in 194 s, f = 130.679. Structure annealed in 189 s, f = 31.3936. Structure annealed in 188 s, f = 16.0538. Structure annealed in 185 s, f = 38.1147. Structure annealed in 185 s, f = 27.4056. Structure annealed in 184 s, f = 22.2183. Structure annealed in 184 s, f = 20.7044. Structure annealed in 186 s, f = 21.4438. 100 structures finished in 4733 s (47 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 14.92 82 0.0222 0.83 14 29.3 0.37 16 2.5654 15.39 2 15.17 86 0.0230 0.82 16 32.1 0.35 12 2.2584 15.69 3 15.47 89 0.0244 0.80 14 30.8 0.30 12 2.2698 15.85 4 16.00 79 0.0226 0.83 20 32.2 0.32 21 2.7466 15.68 5 16.05 93 0.0232 0.81 19 33.4 0.32 15 2.5158 16.04 6 17.69 94 0.0255 0.78 22 32.5 0.47 14 2.3733 17.23 7 17.90 88 0.0288 0.90 14 29.3 0.32 12 2.2733 15.65 8 18.06 78 0.0263 0.81 21 32.8 0.29 20 2.6679 15.48 9 18.10 96 0.0245 0.80 20 35.1 0.41 16 2.5103 15.70 10 19.31 104 0.0273 0.81 18 36.0 0.55 15 2.3704 15.87 11 19.45 114 0.0302 0.88 17 31.2 0.29 15 2.3575 15.64 12 19.98 113 0.0277 0.83 22 36.2 0.56 19 2.5161 15.91 13 20.11 114 0.0285 0.83 19 36.3 0.29 19 2.5630 15.50 14 20.61 104 0.0289 0.85 21 34.9 0.35 18 2.5820 15.58 15 20.68 106 0.0292 1.00 19 34.2 0.30 21 2.8834 15.87 16 20.70 109 0.0294 0.79 26 33.7 0.56 14 2.2712 15.95 17 21.44 99 0.0315 1.19 14 33.0 0.33 18 2.6162 18.96 18 21.62 117 0.0310 0.90 16 36.9 0.30 15 2.3896 15.45 19 21.65 102 0.0302 0.83 23 35.4 0.36 20 2.7092 15.82 20 21.84 119 0.0310 0.82 23 35.5 0.31 20 2.6425 15.87 Ave 18.84 99 0.0273 0.86 19 33.5 0.37 17 2.5041 15.96 +/- 2.28 13 0.0030 0.09 3 2.2 0.09 3 0.1745 0.78 Min 14.92 78 0.0222 0.78 14 29.3 0.29 12 2.2584 15.39 Max 21.84 119 0.0315 1.19 26 36.9 0.56 21 2.8834 18.96 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: 4909 s =================== NOE assignment cycle 7 =================== Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Chemical shift list "znf42_dimer.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_dimer.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_dimer.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% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle6.upl" read, 4526 upper limits, 5178 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 31568 upper limits, 31568 assignments. 1293 of 5087 peaks, 1584 of 6347 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1435 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. 3513 of 5087 peaks, 4357 of 6347 assignments selected. Peak list "c13no-cycle7.peaks" written, 3513 peaks, 4079 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. 281 of 5087 peaks, 406 of 6347 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 346 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. 4100 upper limits added, 33/170 at lower/upper bound, average 4.11 A. 1140 duplicate distance constraints deleted. 396 ambiguous distance constraints replaced by 633 unambiguous ones. 942 distance constraints deleted. 2255 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4510 upper limits, 4510 assignments. Distance bounds: -2.99 A: 188 4.2% 3.00-3.99 A: 1436 31.8% 4.00-4.99 A: 1766 39.2% 5.00-5.99 A: 1116 24.7% 6.00- A: 0 0.0% All: 4510 100.0% Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 Distance constraint file "cycle7.upl" read, 4510 upper limits, 4510 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "cycle.aco" read, 2722 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 179 s, f = 20.0423. Structure annealed in 176 s, f = 23.1585. Structure annealed in 181 s, f = 105.416. Structure annealed in 182 s, f = 15.4691. Structure annealed in 184 s, f = 27.3316. Structure annealed in 193 s, f = 508.416. Structure annealed in 184 s, f = 29.0268. Structure annealed in 185 s, f = 31.0552. Structure annealed in 185 s, f = 165.725. Structure annealed in 180 s, f = 24.7169. Structure annealed in 182 s, f = 15.5144. Structure annealed in 181 s, f = 25.3230. Structure annealed in 177 s, f = 21.5850. Structure annealed in 180 s, f = 14.7342. Structure annealed in 177 s, f = 24.7880. Structure annealed in 179 s, f = 18.0399. Structure annealed in 181 s, f = 37.6130. Structure annealed in 177 s, f = 43.3201. Structure annealed in 184 s, f = 217.929. Structure annealed in 179 s, f = 26.3380. Structure annealed in 178 s, f = 31.2163. Structure annealed in 186 s, f = 191.395. Structure annealed in 185 s, f = 225.570. Structure annealed in 184 s, f = 63.0810. Structure annealed in 179 s, f = 17.7903. Structure annealed in 178 s, f = 12.5476. Structure annealed in 181 s, f = 18.8835. Structure annealed in 181 s, f = 13.2161. Structure annealed in 176 s, f = 24.2883. Structure annealed in 180 s, f = 17.9446. Structure annealed in 177 s, f = 21.6977. Structure annealed in 177 s, f = 24.7212. Structure annealed in 185 s, f = 172.016. Structure annealed in 179 s, f = 35.4717. Structure annealed in 179 s, f = 16.4556. Structure annealed in 181 s, f = 44.5382. Structure annealed in 176 s, f = 35.6533. Structure annealed in 184 s, f = 23.1963. Structure annealed in 184 s, f = 57.7999. Structure annealed in 178 s, f = 22.6600. Structure annealed in 180 s, f = 35.8632. Structure annealed in 190 s, f = 245.764. Structure annealed in 179 s, f = 25.3157. Structure annealed in 183 s, f = 247.922. Structure annealed in 179 s, f = 145.621. Structure annealed in 181 s, f = 19.3819. Structure annealed in 182 s, f = 19.7340. Structure annealed in 180 s, f = 22.3701. Structure annealed in 183 s, f = 24.6223. Structure annealed in 176 s, f = 38.5273. Structure annealed in 182 s, f = 202.446. Structure annealed in 178 s, f = 13.3484. Structure annealed in 179 s, f = 23.5159. Structure annealed in 176 s, f = 23.0463. Structure annealed in 184 s, f = 200.775. Structure annealed in 179 s, f = 23.2992. Structure annealed in 183 s, f = 119.303. Structure annealed in 181 s, f = 37.9464. Structure annealed in 180 s, f = 148.289. Structure annealed in 181 s, f = 88.8518. Structure annealed in 180 s, f = 17.0235. Structure annealed in 180 s, f = 20.7069. Structure annealed in 181 s, f = 38.6241. Structure annealed in 177 s, f = 28.2811. Structure annealed in 179 s, f = 14.6697. Structure annealed in 179 s, f = 18.4937. Structure annealed in 181 s, f = 14.4679. Structure annealed in 178 s, f = 13.3196. Structure annealed in 178 s, f = 21.0865. Structure annealed in 182 s, f = 47.0943. Structure annealed in 179 s, f = 25.5790. Structure annealed in 178 s, f = 26.5062. Structure annealed in 178 s, f = 15.9150. Structure annealed in 187 s, f = 267.710. Structure annealed in 182 s, f = 30.0402. Structure annealed in 181 s, f = 40.3146. Structure annealed in 179 s, f = 38.9896. Structure annealed in 176 s, f = 18.3691. Structure annealed in 180 s, f = 17.8300. Structure annealed in 179 s, f = 37.3293. Structure annealed in 179 s, f = 23.1902. Structure annealed in 177 s, f = 26.9791. Structure annealed in 179 s, f = 23.8635. Structure annealed in 179 s, f = 15.7564. Structure annealed in 183 s, f = 38.8945. Structure annealed in 180 s, f = 16.2780. Structure annealed in 179 s, f = 12.2438. Structure annealed in 186 s, f = 166.875. Structure annealed in 178 s, f = 22.8307. Structure annealed in 178 s, f = 14.6321. Structure annealed in 183 s, f = 33.3845. Structure annealed in 184 s, f = 44.6291. Structure annealed in 181 s, f = 141.222. Structure annealed in 182 s, f = 45.1962. Structure annealed in 177 s, f = 22.0927. Structure annealed in 177 s, f = 15.4942. Structure annealed in 177 s, f = 12.5405. Structure annealed in 178 s, f = 24.3079. Structure annealed in 177 s, f = 19.5614. Structure annealed in 176 s, f = 21.2972. 100 structures finished in 4541 s (45 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.24 86 0.0218 0.82 10 27.5 0.42 10 2.1796 14.42 2 12.54 91 0.0228 0.51 14 28.3 0.26 8 2.1170 14.50 3 12.55 84 0.0222 0.59 11 29.0 0.29 12 2.1558 14.09 4 13.22 100 0.0247 0.91 10 27.4 0.25 11 2.0402 14.92 5 13.32 91 0.0238 0.81 9 28.6 0.33 13 2.1844 14.39 6 13.35 86 0.0240 0.90 12 27.9 0.33 12 2.2158 14.91 7 14.47 94 0.0237 0.89 11 30.6 0.42 13 2.3189 15.24 8 14.63 91 0.0265 0.90 13 28.6 0.35 11 2.2576 14.52 9 14.67 100 0.0240 0.73 19 31.5 0.32 10 2.2872 14.68 10 14.73 92 0.0259 0.90 13 28.1 0.34 12 2.3729 14.69 11 15.47 93 0.0269 0.92 15 29.0 0.35 10 2.2098 14.96 12 15.49 88 0.0272 0.93 12 28.4 0.34 14 2.3848 14.35 13 15.51 109 0.0270 0.94 18 29.3 0.37 10 2.1489 14.71 14 15.76 101 0.0262 0.93 14 30.7 0.33 17 2.6165 13.89 15 15.92 99 0.0249 0.73 18 32.2 0.44 14 2.4024 14.88 16 16.28 102 0.0276 0.92 12 30.8 0.37 13 2.3197 14.43 17 16.46 85 0.0256 0.93 16 32.8 0.35 18 2.6601 14.58 18 17.02 97 0.0288 0.99 14 31.3 0.33 9 2.1518 13.84 19 17.79 99 0.0273 0.82 18 34.0 0.36 14 2.5965 15.01 20 17.83 108 0.0260 0.72 15 37.1 0.35 21 2.7325 15.34 Ave 14.96 95 0.0253 0.84 14 30.2 0.35 13 2.3176 14.62 +/- 1.65 7 0.0019 0.12 3 2.4 0.05 3 0.1916 0.39 Min 12.24 84 0.0218 0.51 9 27.4 0.25 8 2.0402 13.84 Max 17.83 109 0.0288 0.99 19 37.1 0.44 21 2.7325 15.34 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: 4715 s =================== Final structure calculation =================== Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 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, 4510 upper limits, 4510 assignments. Chemical shift list "znf42_dimer.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 0.6754 20 ******************** swapped 41 GLU HB2 HB3 0.3972 20 ******************** swapped 50 PHE HB2 HB3 0.2117 20 -------------------- as input 51 HIS HB2 HB3 1.1709 20 -------------------- as input 53 GLU HB2 HB3 0.7079 20 ******************** swapped 58 PRO HB2 HB3 1.2848 20 -------------------- as input 58 PRO HG2 HG3 0.9938 20 ******************** swapped 58 PRO HD2 HD3 2.4406 20 ******************** swapped 60 GLU HB2 HB3 0.3054 20 ******************** swapped 62 LEU HB2 HB3 3.7469 20 -------------------- as input 64 GLN HB2 HB3 0.6735 20 -------------------- as input 64 GLN HG2 HG3 0.2866 20 -------------------- as input 64 GLN HE21 HE22 2.3722 20 -------------------- as input 65 LEU HB2 HB3 1.3657 20 -------------------- as input 70 ARG HG2 HG3 1.2639 20 -------------------- as input 70 ARG HD2 HD3 1.6953 20 -------------------- as input 72 TRP HB2 HB3 1.7779 20 ******************** swapped 73 LEU HB2 HB3 7.3188 20 ******************** swapped 73 LEU QD1 QD2 9.4754 20 -------------------- as input 74 ARG HB2 HB3 0.3750 20 -------------------- as input 75 PRO HD2 HD3 1.4857 20 -------------------- as input 78 ARG HB2 HB3 1.9938 20 ******************** swapped 83 MET HG2 HG3 2.2642 20 ******************** swapped 86 LEU HB2 HB3 1.1261 20 ******************** swapped 87 LEU HB2 HB3 0.2774 20 -------------------- as input 87 LEU QD1 QD2 10.9727 20 ******************** swapped 92 PHE HB2 HB3 1.4624 20 ******************** swapped 94 GLY HA2 HA3 3.6208 20 -------------------- as input 96 LEU HB2 HB3 5.2104 20 -------------------- as input 96 LEU QD1 QD2 32.7290 20 -------------------- as input 97 PRO HB2 HB3 0.4485 20 -------------------- as input 97 PRO HD2 HD3 4.7061 20 ******************** swapped 100 ILE HG12 HG13 1.8787 20 ******************** swapped 101 GLN HB2 HB3 2.9920 20 -------------------- as input 101 GLN HG2 HG3 2.8079 20 -------------------- as input 101 GLN HE21 HE22 4.8633 20 -------------------- as input 105 GLN HE21 HE22 2.4883 20 -------------------- as input 107 GLN HE21 HE22 0.5727 20 -------------------- as input 109 PRO HB2 HB3 1.2554 20 ******************** swapped 109 PRO HG2 HG3 0.3558 20 ******************** swapped 109 PRO HD2 HD3 1.1661 20 -------------------- as input 110 GLY HA2 HA3 0.6224 20 -------------------- as input 112 PRO HB2 HB3 1.6667 20 -------------------- as input 112 PRO HG2 HG3 4.4441 20 ******************** swapped 112 PRO HD2 HD3 7.7873 20 -------------------- as input 113 GLU HB2 HB3 1.8705 20 -------------------- as input 113 GLU HG2 HG3 0.2076 20 ******************** swapped 114 GLU HG2 HG3 3.2449 20 ******************** swapped 118 LEU HB2 HB3 1.5585 20 ******************** swapped 118 LEU QD1 QD2 12.0466 20 -------------------- as input 122 LEU HB2 HB3 1.3854 20 ******************** swapped 122 LEU QD1 QD2 6.5970 20 ******************** swapped 338 PRO HB2 HB3 0.4679 20 ******************** swapped 341 GLU HB2 HB3 0.3950 20 ******************** swapped 344 ARG HG2 HG3 0.3700 20 -------------------- as input 350 PHE HB2 HB3 0.2816 20 -------------------- as input 351 HIS HB2 HB3 1.1910 20 -------------------- as input 353 GLU HB2 HB3 0.6767 20 ******************** swapped 358 PRO HB2 HB3 1.1364 20 -------------------- as input 358 PRO HG2 HG3 1.0584 20 ******************** swapped 358 PRO HD2 HD3 2.4503 20 ******************** swapped 360 GLU HB2 HB3 0.2866 20 ******************** swapped 362 LEU HB2 HB3 3.3112 20 -------------------- as input 364 GLN HB2 HB3 0.7127 20 -------------------- as input 364 GLN HG2 HG3 0.3796 20 -------------------- as input 364 GLN HE21 HE22 2.3063 20 -------------------- as input 365 LEU HB2 HB3 1.4680 20 -------------------- as input 367 GLU HG2 HG3 2.6094 20 -------------------- as input 372 TRP HB2 HB3 1.6902 20 ******************** swapped 373 LEU HB2 HB3 7.8203 20 ******************** swapped 373 LEU QD1 QD2 9.2241 20 -------------------- as input 374 ARG HB2 HB3 0.3811 20 -------------------- as input 375 PRO HD2 HD3 1.2182 20 -------------------- as input 378 ARG HB2 HB3 2.0794 20 ******************** swapped 383 MET HG2 HG3 1.6952 20 ******************** swapped 386 LEU HB2 HB3 1.2550 20 ******************** swapped 387 LEU HB2 HB3 0.2501 20 -------------------- as input 387 LEU QD1 QD2 10.6357 20 ******************** swapped 392 PHE HB2 HB3 1.7680 20 ******************** swapped 394 GLY HA2 HA3 2.2574 20 -------------------- as input 396 LEU HB2 HB3 5.0201 20 -------------------- as input 396 LEU QD1 QD2 30.4928 20 -------------------- as input 397 PRO HB2 HB3 0.4683 20 -------------------- as input 397 PRO HD2 HD3 4.8460 20 ******************** swapped 400 ILE HG12 HG13 2.0175 20 ******************** swapped 401 GLN HB2 HB3 3.0222 20 -------------------- as input 401 GLN HG2 HG3 2.9776 20 -------------------- as input 401 GLN HE21 HE22 4.4954 20 -------------------- as input 405 GLN HE21 HE22 2.0522 20 -------------------- as input 407 GLN HE21 HE22 0.9744 20 -------------------- as input 409 PRO HB2 HB3 1.0894 20 ******************** swapped 409 PRO HG2 HG3 0.4550 20 ******************** swapped 409 PRO HD2 HD3 1.2595 20 -------------------- as input 410 GLY HA2 HA3 0.6789 20 -------------------- as input 412 PRO HB2 HB3 1.6391 20 -------------------- as input 412 PRO HG2 HG3 3.1095 20 ******************** swapped 412 PRO HD2 HD3 6.8263 20 -------------------- as input 413 GLU HB2 HB3 1.8010 20 -------------------- as input 413 GLU HG2 HG3 0.2696 20 ******************** swapped 414 GLU HG2 HG3 2.1513 20 ******************** swapped 418 LEU HB2 HB3 1.4179 20 ******************** swapped 418 LEU QD1 QD2 12.0129 20 -------------------- as input 420 ASP HB2 HB3 0.2934 20 -------------------- as input 422 LEU HB2 HB3 1.6078 20 ******************** swapped 422 LEU QD1 QD2 6.1954 20 ******************** swapped 105 stereo pairs assigned. Chemical shift list "znf42_dimer-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 105 stereospecific assignments. Number of modified constraints: 4733 Distance constraint file "final.upl" written, 4733 upper limits, 4733 assignments. Distance bounds: -2.99 A: 202 4.3% 3.00-3.99 A: 1540 32.5% 4.00-4.99 A: 1875 39.6% 5.00-5.99 A: 1116 23.6% 6.00- A: 0 0.0% All: 4733 100.0% Ramachandran angle constraints for 140 residues added. Rotamer angle constraints for 254 residues added. Angle constraint file "final.aco" written, 1602 constraints for 534 angles. Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "znf42_dimer.seq" read, 220 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 105 stereospecific assignments defined. Distance constraint file "final.upl" read, 4733 upper limits, 4733 assignments. Angle constraint file "znf42_dimer.aco" read, 270 constraints for 270 angles. Angle constraint file "final.aco" read, 1602 constraints for 534 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 184 s, f = 9.66410. Structure annealed in 187 s, f = 10.4110. Structure annealed in 182 s, f = 8.81996. Structure annealed in 182 s, f = 9.12203. Structure annealed in 185 s, f = 9.26691. Structure annealed in 188 s, f = 7.91375. Structure annealed in 187 s, f = 12.4341. Structure annealed in 188 s, f = 10.2928. Structure annealed in 190 s, f = 9.58080. Structure annealed in 189 s, f = 8.75216. Structure annealed in 185 s, f = 8.08301. Structure annealed in 183 s, f = 8.62379. Structure annealed in 191 s, f = 8.53812. Structure annealed in 198 s, f = 8.87118. Structure annealed in 194 s, f = 9.79858. Structure annealed in 199 s, f = 10.5902. Structure annealed in 190 s, f = 10.1122. Structure annealed in 185 s, f = 8.97944. Structure annealed in 186 s, f = 9.27113. Structure annealed in 189 s, f = 11.2939. Structure annealed in 189 s, f = 11.3503. Structure annealed in 186 s, f = 8.70351. Structure annealed in 183 s, f = 8.93073. Structure annealed in 188 s, f = 8.47084. Structure annealed in 190 s, f = 145.781. Structure annealed in 183 s, f = 10.0133. Structure annealed in 186 s, f = 8.38436. Structure annealed in 191 s, f = 9.84373. Structure annealed in 186 s, f = 8.56292. Structure annealed in 181 s, f = 10.1065. Structure annealed in 187 s, f = 8.80345. Structure annealed in 187 s, f = 11.7613. Structure annealed in 187 s, f = 32.9281. Structure annealed in 188 s, f = 191.084. Structure annealed in 186 s, f = 8.48232. Structure annealed in 189 s, f = 8.22962. Structure annealed in 187 s, f = 8.85514. Structure annealed in 186 s, f = 9.57296. Structure annealed in 185 s, f = 9.64504. Structure annealed in 185 s, f = 7.88499. Structure annealed in 185 s, f = 12.7933. Structure annealed in 193 s, f = 133.143. Structure annealed in 183 s, f = 7.69879. Structure annealed in 187 s, f = 10.5094. Structure annealed in 182 s, f = 7.19095. Structure annealed in 185 s, f = 10.0739. Structure annealed in 188 s, f = 71.0686. Structure annealed in 186 s, f = 8.17640. Structure annealed in 186 s, f = 9.45273. Structure annealed in 185 s, f = 9.64849. Structure annealed in 189 s, f = 14.5344. Structure annealed in 188 s, f = 11.5467. Structure annealed in 183 s, f = 10.5347. Structure annealed in 183 s, f = 9.22592. Structure annealed in 182 s, f = 9.59277. Structure annealed in 184 s, f = 10.3698. Structure annealed in 186 s, f = 8.76929. Structure annealed in 186 s, f = 13.2185. Structure annealed in 187 s, f = 127.596. Structure annealed in 187 s, f = 9.39022. Structure annealed in 188 s, f = 6.77629. Structure annealed in 195 s, f = 283.967. Structure annealed in 187 s, f = 7.86529. Structure annealed in 190 s, f = 13.9702. Structure annealed in 185 s, f = 10.6079. Structure annealed in 188 s, f = 10.5818. Structure annealed in 185 s, f = 9.41946. Structure annealed in 191 s, f = 9.03470. Structure annealed in 188 s, f = 11.3297. Structure annealed in 188 s, f = 8.00378. Structure annealed in 189 s, f = 190.821. Structure annealed in 197 s, f = 212.551. Structure annealed in 189 s, f = 8.71533. Structure annealed in 188 s, f = 11.0417. Structure annealed in 187 s, f = 10.2651. Structure annealed in 188 s, f = 12.6012. Structure annealed in 184 s, f = 9.04960. Structure annealed in 185 s, f = 9.02373. Structure annealed in 188 s, f = 9.10852. Structure annealed in 189 s, f = 10.2849. Structure annealed in 187 s, f = 9.94594. Structure annealed in 190 s, f = 13.2584. Structure annealed in 192 s, f = 11.5398. Structure annealed in 184 s, f = 7.58765. Structure annealed in 186 s, f = 7.80961. Structure annealed in 184 s, f = 17.0408. Structure annealed in 188 s, f = 9.54236. Structure annealed in 190 s, f = 9.37100. Structure annealed in 192 s, f = 8.34533. Structure annealed in 191 s, f = 72.1966. Structure annealed in 187 s, f = 12.6321. Structure annealed in 186 s, f = 10.8127. Structure annealed in 194 s, f = 129.144. Structure annealed in 185 s, f = 8.71330. Structure annealed in 190 s, f = 179.122. Structure annealed in 190 s, f = 11.2330. Structure annealed in 180 s, f = 8.66024. Structure annealed in 180 s, f = 9.16009. Structure annealed in 177 s, f = 9.42752. Structure annealed in 180 s, f = 9.20918. 100 structures finished in 4720 s (47 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.78 45 0.0117 0.36 6 19.8 0.25 8 1.8083 14.33 2 7.19 49 0.0131 0.48 8 19.4 0.29 4 1.7182 14.17 3 7.59 51 0.0135 0.46 8 20.5 0.24 4 1.8546 14.54 4 7.70 51 0.0128 0.39 9 21.1 0.30 7 1.8615 14.42 5 7.81 47 0.0139 0.48 11 20.0 0.27 6 1.8117 13.75 6 7.87 52 0.0132 0.46 11 21.8 0.26 5 1.8255 13.53 7 7.89 53 0.0127 0.33 7 22.9 0.26 7 1.9843 14.85 8 7.91 45 0.0134 0.53 9 21.2 0.31 6 1.8809 14.21 9 8.00 56 0.0140 0.72 8 21.2 0.27 7 1.8410 13.78 10 8.08 58 0.0131 0.37 9 22.8 0.23 9 1.9961 14.29 11 8.18 53 0.0151 0.69 6 19.7 0.26 5 1.9066 14.75 12 8.23 51 0.0141 0.49 11 21.2 0.32 7 1.8096 14.08 13 8.35 47 0.0144 0.53 8 21.9 0.29 7 1.8514 13.97 14 8.38 59 0.0147 0.71 6 21.9 0.28 6 1.9283 14.22 15 8.47 53 0.0142 0.44 11 21.7 0.24 8 1.9883 14.34 16 8.48 52 0.0123 0.39 9 23.1 0.40 9 2.0789 14.55 17 8.54 52 0.0139 0.47 10 22.7 0.30 9 2.0292 13.96 18 8.56 62 0.0142 0.33 8 23.3 0.24 6 2.0807 14.94 19 8.62 56 0.0138 0.38 11 22.7 0.30 6 2.0093 15.03 20 8.66 53 0.0139 0.46 8 23.0 0.26 10 2.0280 14.19 Ave 8.06 52 0.0136 0.47 9 21.6 0.28 7 1.9146 14.29 +/- 0.48 4 0.0008 0.11 2 1.2 0.04 2 0.1008 0.39 Min 6.78 45 0.0117 0.33 6 19.4 0.23 4 1.7182 13.53 Max 8.66 62 0.0151 0.72 11 23.3 0.40 10 2.0807 15.03 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 ------ --- --- --- --- 1 138 13 1 0 2 142 8 1 1 (ASP 37) 3 141 11 0 0 4 139 12 1 0 5 139 12 0 1 (ASP 337) 6 143 9 0 0 7 143 9 0 0 8 142 10 0 0 9 140 11 0 1 (ASP 37) 10 144 7 1 0 11 140 12 0 0 12 139 12 0 1 (ASP 37) 13 143 9 0 0 14 138 14 0 0 15 137 14 0 1 (ASP 337) 16 143 9 0 0 17 141 11 0 0 18 139 12 0 1 (ASP 37) 19 143 8 0 1 (ASP 37) 20 141 10 0 1 (ASP 337) all 92.6% 7.0% 0.1% 0.3% Postscript file "rama.ps" written. Computation time for final structure calculation: 4865 s Total computation time: 64385 s cyana> 31-Mar-2005 09:02:12