26-Jan-2005 13:41:58 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "znf42.seq" read, 94 residues. cyana> cyana> cyana> - CANDID: candid peaks=n15no,c13no,c13ar prot=znf42 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13ar prot=znf42 ------------------------------------------------------------ Peak list : n15no Proton list: znf42 - peakcheck: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HG3 ARG+ 44 -0.750 -0.720 3.300 NE ARG+ 44 113.446 78.960 89.300 NE ARG+ 48 118.117 78.960 89.300 QB ALA 61 1.893 -0.020 1.770 HH2 TRP 72 7.397 5.680 7.360 CG LYS+ 80 27.954 20.900 26.440 CA MET 83 60.593 51.580 59.700 HA MET 83 3.662 3.720 5.950 CA LEU 84 59.701 49.600 59.500 CA PRO 98 66.363 59.500 66.300 CA PRO 112 66.416 59.500 66.300 CG PRO 112 28.602 24.100 28.600 12 shifts outside expected range. - 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=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - 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=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - peakcheck: read peaks c13ar Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - 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. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 5406 of 19092 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.43E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1153 upper limits added, 12/2 at lower/upper bound, average 3.96 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 1153 upper limits, 5250 assignments. - candid: caltab Distance constraints: -2.99 A: 58 5.0% 3.00-3.99 A: 578 50.1% 4.00-4.99 A: 446 38.7% 5.00-5.99 A: 71 6.2% 6.00- A: 0 0.0% All: 1153 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 12597 of 19092 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 8.22E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 3042 upper limits added, 69/11 at lower/upper bound, average 3.69 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 3042 upper limits, 11979 assignments. - candid: caltab Distance constraints: -2.99 A: 454 14.9% 3.00-3.99 A: 1603 52.7% 4.00-4.99 A: 932 30.6% 5.00-5.99 A: 53 1.7% 6.00- A: 0 0.0% All: 3042 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 1089 of 19092 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 4.85E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 255 upper limits added, 5/0 at lower/upper bound, average 3.44 A. - candid: write upl c13ar-cycle1.upl Distance constraint file "c13ar-cycle1.upl" written, 255 upper limits, 1063 assignments. - candid: caltab Distance constraints: -2.99 A: 42 16.5% 3.00-3.99 A: 188 73.7% 4.00-4.99 A: 25 9.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 255 100.0% - candid: distance delete 1063 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 1153 upper limits, 5250 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 3042 upper limits, 11979 assignments. - candid: distance unique 67 duplicate distance constraints deleted. - candid: read upl c13ar-cycle1.upl append Distance constraint file "c13ar-cycle1.upl" read, 255 upper limits, 1063 assignments. - candid: distance unique 2 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 817 of 4381 distance constraints, 3109 of 18104 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 817 constraints: 1 unchanged, 816 combined, 0 deleted. - candid: distance select "*, *" 4381 of 4381 distance constraints, 21272 of 21272 assignments selected. - candid: distance multiple 972 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 3409 upper limits, 17974 assignments. - candid: caltab Distance constraints: -2.99 A: 407 11.9% 3.00-3.99 A: 2016 59.1% 4.00-4.99 A: 926 27.2% 5.00-5.99 A: 60 1.8% 6.00- A: 0 0.0% All: 3409 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 3409 upper limits, 17974 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39687). Structure annealed in 121 s, f = 896.008. Structure annealed in 120 s, f = 844.996. Structure annealed in 122 s, f = 817.477. Structure annealed in 121 s, f = 789.827. Structure annealed in 121 s, f = 880.704. Structure annealed in 120 s, f = 838.825. Structure annealed in 124 s, f = 1177.44. Structure annealed in 122 s, f = 813.894. Structure annealed in 121 s, f = 831.268. Structure annealed in 121 s, f = 740.703. Structure annealed in 120 s, f = 896.911. Structure annealed in 121 s, f = 1054.19. Structure annealed in 120 s, f = 852.227. Structure annealed in 122 s, f = 833.082. Structure annealed in 120 s, f = 680.878. Structure annealed in 120 s, f = 831.120. Structure annealed in 121 s, f = 844.993. Structure annealed in 122 s, f = 1118.84. Structure annealed in 122 s, f = 1089.75. Structure annealed in 123 s, f = 1294.60. Structure annealed in 121 s, f = 884.474. Structure annealed in 121 s, f = 880.424. Structure annealed in 120 s, f = 756.969. Structure annealed in 121 s, f = 868.775. Structure annealed in 122 s, f = 963.579. Structure annealed in 122 s, f = 988.978. Structure annealed in 119 s, f = 799.815. Structure annealed in 120 s, f = 787.688. Structure annealed in 124 s, f = 1362.51. Structure annealed in 122 s, f = 910.054. Structure annealed in 123 s, f = 1302.82. Structure annealed in 121 s, f = 944.571. Structure annealed in 122 s, f = 982.535. Structure annealed in 121 s, f = 829.222. Structure annealed in 122 s, f = 801.811. Structure annealed in 122 s, f = 1030.48. Structure annealed in 122 s, f = 962.043. Structure annealed in 122 s, f = 921.071. Structure annealed in 120 s, f = 703.857. Structure annealed in 120 s, f = 906.144. Structure annealed in 123 s, f = 1298.49. Structure annealed in 122 s, f = 1233.22. Structure annealed in 123 s, f = 1475.88. Structure annealed in 121 s, f = 847.165. Structure annealed in 122 s, f = 1035.49. Structure annealed in 122 s, f = 926.884. Structure annealed in 121 s, f = 849.601. Structure annealed in 122 s, f = 972.843. Structure annealed in 123 s, f = 1174.16. Structure annealed in 121 s, f = 791.352. Structure annealed in 123 s, f = 1089.88. Structure annealed in 124 s, f = 1370.94. Structure annealed in 123 s, f = 1146.28. Structure annealed in 121 s, f = 726.842. Structure annealed in 125 s, f = 1118.03. Structure annealed in 120 s, f = 664.828. Structure annealed in 124 s, f = 992.177. Structure annealed in 122 s, f = 813.148. Structure annealed in 120 s, f = 717.910. Structure annealed in 123 s, f = 874.899. Structure annealed in 121 s, f = 782.928. Structure annealed in 121 s, f = 871.370. Structure annealed in 121 s, f = 976.050. Structure annealed in 120 s, f = 763.737. Structure annealed in 121 s, f = 915.114. Structure annealed in 122 s, f = 1055.55. Structure annealed in 123 s, f = 1354.44. Structure annealed in 123 s, f = 1039.21. Structure annealed in 121 s, f = 804.557. Structure annealed in 122 s, f = 1116.93. Structure annealed in 122 s, f = 994.529. Structure annealed in 121 s, f = 816.186. Structure annealed in 125 s, f = 1436.03. Structure annealed in 122 s, f = 794.473. Structure annealed in 122 s, f = 1049.42. Structure annealed in 122 s, f = 1099.82. Structure annealed in 120 s, f = 770.049. Structure annealed in 122 s, f = 840.373. Structure annealed in 124 s, f = 1046.22. Structure annealed in 124 s, f = 1398.63. Structure annealed in 121 s, f = 937.175. Structure annealed in 122 s, f = 900.397. Structure annealed in 120 s, f = 868.263. Structure annealed in 121 s, f = 977.045. Structure annealed in 121 s, f = 795.942. Structure annealed in 121 s, f = 876.313. Structure annealed in 121 s, f = 829.649. Structure annealed in 121 s, f = 1113.12. Structure annealed in 121 s, f = 908.195. Structure annealed in 119 s, f = 963.559. Structure annealed in 123 s, f = 1299.67. Structure annealed in 122 s, f = 1079.60. Structure annealed in 120 s, f = 838.374. Structure annealed in 122 s, f = 927.999. Structure annealed in 121 s, f = 733.852. Structure annealed in 120 s, f = 847.328. Structure annealed in 121 s, f = 814.197. Structure annealed in 122 s, f = 1080.90. Structure annealed in 121 s, f = 874.862. Structure annealed in 120 s, f = 804.076. 100 structures finished in 619 s (6 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 664.82 50 514.7 3.79 359 181.9 0.95 66 1227.9100.72 2 680.88 51 523.1 3.23 359 181.6 0.80 72 1194.3 58.44 3 703.86 46 532.5 3.50 373 201.1 1.04 71 1241.7100.58 4 717.91 54 538.4 3.30 364 191.1 0.98 64 1185.0 71.11 5 726.73 53 533.6 3.21 348 190.0 1.12 61 1288.5 90.48 6 733.85 56 562.1 3.56 380 192.8 1.01 61 1176.6 52.49 7 740.70 54 536.7 3.48 398 214.2 1.02 67 1315.1 65.62 8 756.97 54 554.9 3.31 415 215.1 1.08 71 1394.9 55.95 9 763.72 51 547.2 3.95 426 220.2 1.01 71 1330.1 82.74 10 770.05 51 539.2 4.01 461 229.9 1.05 67 1405.7 57.59 11 782.93 50 549.2 4.10 426 219.5 1.09 79 1870.1103.81 12 787.69 63 574.2 4.15 408 210.1 1.14 65 1016.6 47.40 13 789.83 52 559.9 3.68 456 233.7 1.13 61 1132.1 73.82 14 791.35 47 567.2 4.25 475 234.4 1.02 59 1393.9 90.44 15 794.47 61 561.3 4.12 439 229.1 0.97 59 1090.1 57.35 16 795.94 56 568.6 4.11 460 237.7 1.08 69 1428.6 62.04 17 799.82 51 549.7 3.30 481 247.0 1.38 69 1417.9 80.06 18 801.81 61 553.5 4.23 445 225.8 1.19 63 1178.2 98.70 19 804.08 63 568.2 3.63 384 195.8 1.06 64 1302.7108.00 20 804.56 58 576.1 4.20 428 218.0 1.08 57 1096.6 70.79 Ave 760.60 54 550.5 3.76 414 213.4 1.06 66 1284.3 76.41 +/- 42.09 5 16.8 0.37 41 19.1 0.11 5 178.6 18.88 Min 664.82 46 514.7 3.21 348 181.6 0.80 57 1016.6 47.40 Max 804.56 63 576.1 4.25 481 247.0 1.38 79 1870.1108.00 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 3409 upper limits, 17974 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 332 with multiple volume contributions : 856 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 37 with assignment : 1256 with unique assignment : 413 with multiple assignment : 843 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1157 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.5 HN SER 79 3.0 HN GLN 82 4.0 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 956 with multiple volume contributions : 2152 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 69 with assignment : 3444 with unique assignment : 1229 with multiple assignment : 2215 with reference assignment : 1018 with identical reference assignment : 475 with compatible reference assignment : 538 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2426 Atoms with eliminated volume contribution > 2.5: HE22 GLN 64 3.0 HB3 LEU 73 3.9 HG3 LYS+ 80 3.0 HN GLU- 85 3.4 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 66 with multiple volume contributions : 196 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 7 with assignment : 274 with unique assignment : 83 with multiple assignment : 191 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 257 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 3315 of 12560 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.26E+06 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 8454 of 12560 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 791 of 12560 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.75E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 12560 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 3123 of 12008 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.81E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1138 upper limits added, 8/34 at lower/upper bound, average 4.28 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 1138 upper limits, 2952 assignments. - candid: caltab Distance constraints: -2.99 A: 19 1.7% 3.00-3.99 A: 432 38.0% 4.00-4.99 A: 459 40.3% 5.00-5.99 A: 228 20.0% 6.00- A: 0 0.0% All: 1138 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 8137 of 12008 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 3000 upper limits added, 30/29 at lower/upper bound, average 3.97 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 3000 upper limits, 7477 assignments. - candid: caltab Distance constraints: -2.99 A: 253 8.4% 3.00-3.99 A: 1347 44.9% 4.00-4.99 A: 1148 38.3% 5.00-5.99 A: 251 8.4% 6.00- A: 0 0.0% All: 3000 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 748 of 12008 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.72E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 252 upper limits added, 0/8 at lower/upper bound, average 4.57 A. - candid: write upl c13ar-cycle2.upl Distance constraint file "c13ar-cycle2.upl" written, 252 upper limits, 719 assignments. - candid: caltab Distance constraints: -2.99 A: 4 1.6% 3.00-3.99 A: 38 15.1% 4.00-4.99 A: 148 58.7% 5.00-5.99 A: 62 24.6% 6.00- A: 0 0.0% All: 252 100.0% - candid: distance delete 719 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 1138 upper limits, 2952 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 3000 upper limits, 7477 assignments. - candid: distance unique 256 duplicate distance constraints deleted. - candid: read upl c13ar-cycle2.upl append Distance constraint file "c13ar-cycle2.upl" read, 252 upper limits, 719 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 725 of 4120 distance constraints, 2009 of 10802 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 725 constraints: 1 unchanged, 724 combined, 0 deleted. - candid: distance select "*, *" 4120 of 4120 distance constraints, 12808 of 12808 assignments selected. - candid: distance multiple 991 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 3129 upper limits, 10672 assignments. - candid: caltab Distance constraints: -2.99 A: 136 4.3% 3.00-3.99 A: 1415 45.2% 4.00-4.99 A: 1276 40.8% 5.00-5.99 A: 302 9.7% 6.00- A: 0 0.0% All: 3129 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 3129 upper limits, 10672 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39687). Structure annealed in 73 s, f = 182.894. Structure annealed in 74 s, f = 187.131. Structure annealed in 75 s, f = 194.837. Structure annealed in 74 s, f = 221.152. Structure annealed in 75 s, f = 194.158. Structure annealed in 76 s, f = 205.756. Structure annealed in 76 s, f = 184.817. Structure annealed in 75 s, f = 248.208. Structure annealed in 73 s, f = 186.912. Structure annealed in 75 s, f = 250.713. Structure annealed in 74 s, f = 220.679. Structure annealed in 74 s, f = 180.589. Structure annealed in 74 s, f = 176.905. Structure annealed in 74 s, f = 163.910. Structure annealed in 74 s, f = 225.621. Structure annealed in 74 s, f = 169.738. Structure annealed in 76 s, f = 217.136. Structure annealed in 76 s, f = 188.555. Structure annealed in 74 s, f = 184.448. Structure annealed in 74 s, f = 252.019. Structure annealed in 74 s, f = 211.593. Structure annealed in 73 s, f = 180.748. Structure annealed in 74 s, f = 222.496. Structure annealed in 75 s, f = 168.654. Structure annealed in 76 s, f = 280.773. Structure annealed in 75 s, f = 235.387. Structure annealed in 75 s, f = 183.998. Structure annealed in 77 s, f = 177.668. Structure annealed in 77 s, f = 262.494. Structure annealed in 74 s, f = 169.383. Structure annealed in 75 s, f = 219.202. Structure annealed in 75 s, f = 199.219. Structure annealed in 75 s, f = 207.194. Structure annealed in 75 s, f = 161.600. Structure annealed in 75 s, f = 184.777. Structure annealed in 75 s, f = 209.640. Structure annealed in 74 s, f = 273.778. Structure annealed in 74 s, f = 178.972. Structure annealed in 74 s, f = 161.543. Structure annealed in 75 s, f = 177.960. Structure annealed in 74 s, f = 212.697. Structure annealed in 74 s, f = 168.360. Structure annealed in 74 s, f = 212.061. Structure annealed in 75 s, f = 178.922. Structure annealed in 74 s, f = 188.544. Structure annealed in 76 s, f = 178.037. Structure annealed in 74 s, f = 166.941. Structure annealed in 75 s, f = 185.428. Structure annealed in 74 s, f = 187.385. Structure annealed in 74 s, f = 182.067. Structure annealed in 75 s, f = 173.687. Structure annealed in 75 s, f = 177.613. Structure annealed in 76 s, f = 169.924. Structure annealed in 76 s, f = 172.690. Structure annealed in 74 s, f = 204.798. Structure annealed in 75 s, f = 170.074. Structure annealed in 75 s, f = 245.631. Structure annealed in 74 s, f = 183.047. Structure annealed in 75 s, f = 180.149. Structure annealed in 75 s, f = 201.755. Structure annealed in 74 s, f = 235.920. Structure annealed in 74 s, f = 171.270. Structure annealed in 74 s, f = 292.856. Structure annealed in 75 s, f = 166.462. Structure annealed in 74 s, f = 171.378. Structure annealed in 74 s, f = 235.059. Structure annealed in 75 s, f = 230.606. Structure annealed in 74 s, f = 175.482. Structure annealed in 75 s, f = 166.560. Structure annealed in 75 s, f = 177.111. Structure annealed in 74 s, f = 172.573. Structure annealed in 74 s, f = 194.247. Structure annealed in 75 s, f = 187.322. Structure annealed in 75 s, f = 172.294. Structure annealed in 76 s, f = 174.424. Structure annealed in 74 s, f = 182.605. Structure annealed in 77 s, f = 192.587. Structure annealed in 74 s, f = 166.085. Structure annealed in 74 s, f = 160.110. Structure annealed in 75 s, f = 215.381. Structure annealed in 73 s, f = 179.964. Structure annealed in 74 s, f = 182.873. Structure annealed in 74 s, f = 193.050. Structure annealed in 74 s, f = 223.088. Structure annealed in 73 s, f = 180.920. Structure annealed in 74 s, f = 225.184. Structure annealed in 74 s, f = 206.025. Structure annealed in 74 s, f = 231.231. Structure annealed in 74 s, f = 190.268. Structure annealed in 75 s, f = 186.933. Structure annealed in 75 s, f = 203.049. Structure annealed in 75 s, f = 229.813. Structure annealed in 75 s, f = 260.921. Structure annealed in 75 s, f = 174.376. Structure annealed in 74 s, f = 193.832. Structure annealed in 75 s, f = 176.484. Structure annealed in 74 s, f = 175.938. Structure annealed in 74 s, f = 200.274. Structure annealed in 75 s, f = 176.506. Structure annealed in 74 s, f = 175.464. 100 structures finished in 383 s (3 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 160.11 42 191.3 1.88 108 66.7 0.60 42 563.1 28.25 2 161.54 38 198.1 1.87 85 63.1 0.76 45 596.0 29.14 3 161.60 36 193.2 1.56 117 72.6 0.62 40 568.0 34.43 4 163.91 38 191.5 2.26 105 73.5 0.65 46 614.9 25.86 5 166.09 32 190.3 1.89 103 71.8 0.65 39 575.0 31.20 6 166.46 32 197.9 1.80 121 72.4 0.57 38 571.6 32.90 7 166.56 34 191.3 1.95 112 68.2 0.74 48 639.8 31.00 8 166.94 30 203.0 1.89 111 70.7 0.65 46 605.0 29.18 9 168.34 37 199.9 2.05 118 71.7 0.64 43 576.7 38.71 10 168.65 30 205.5 1.96 103 67.8 0.80 52 646.4 35.78 11 169.38 33 194.9 2.27 136 77.3 0.64 46 622.7 26.67 12 169.74 41 198.4 1.71 114 71.5 0.71 40 586.7 31.16 13 169.92 37 193.0 1.87 121 70.4 0.75 44 620.0 36.87 14 170.07 36 199.0 1.92 110 70.8 0.68 36 541.7 27.60 15 171.27 39 201.2 2.31 101 66.2 0.59 40 547.1 25.06 16 171.38 35 198.2 1.88 103 68.7 0.67 50 705.0 39.47 17 172.29 37 199.0 1.95 128 75.2 0.68 43 580.8 31.26 18 172.57 36 201.7 1.94 109 72.4 0.63 36 543.9 34.76 19 172.69 33 201.1 1.79 117 73.0 0.60 45 633.9 35.62 20 173.69 38 204.5 2.04 110 71.9 0.71 52 673.1 36.78 Ave 168.16 36 197.6 1.94 112 70.8 0.67 44 600.6 32.09 +/- 3.87 3 4.5 0.18 11 3.2 0.06 5 42.8 4.22 Min 160.11 30 190.3 1.56 85 63.1 0.57 36 541.7 25.06 Max 173.69 42 205.5 2.31 136 77.3 0.80 52 705.0 39.47 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 3129 upper limits, 10672 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 694 with multiple volume contributions : 494 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 36 with assignment : 1257 with unique assignment : 770 with multiple assignment : 487 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1158 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.4 HN SER 79 3.0 HN GLN 82 4.0 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 1966 with multiple volume contributions : 1142 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 75 with assignment : 3438 with unique assignment : 2234 with multiple assignment : 1204 with reference assignment : 1018 with identical reference assignment : 715 with compatible reference assignment : 298 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2420 Atoms with eliminated volume contribution > 2.5: HA PRO 75 3.0 QG2 VAL 77 3.0 HG3 LYS+ 80 3.0 QG GLN 107 3.0 HN GLU- 114 3.0 QG1 VAL 119 2.8 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 134 with multiple volume contributions : 128 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 9 with assignment : 272 with unique assignment : 149 with multiple assignment : 123 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 255 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 2028 of 7696 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.04E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 5190 of 7696 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.17E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 478 of 7696 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.36E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 7696 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1972 of 7475 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.85E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1111 upper limits added, 8/33 at lower/upper bound, average 4.27 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 1111 upper limits, 1774 assignments. - candid: caltab Distance constraints: -2.99 A: 19 1.7% 3.00-3.99 A: 426 38.3% 4.00-4.99 A: 446 40.1% 5.00-5.99 A: 220 19.8% 6.00- A: 0 0.0% All: 1111 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 5050 of 7475 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2943 upper limits added, 41/18 at lower/upper bound, average 3.85 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 2943 upper limits, 4333 assignments. - candid: caltab Distance constraints: -2.99 A: 316 10.7% 3.00-3.99 A: 1427 48.5% 4.00-4.99 A: 1047 35.6% 5.00-5.99 A: 153 5.2% 6.00- A: 0 0.0% All: 2943 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 453 of 7475 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.66E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 240 upper limits added, 0/5 at lower/upper bound, average 4.53 A. - candid: write upl c13ar-cycle3.upl Distance constraint file "c13ar-cycle3.upl" written, 240 upper limits, 412 assignments. - candid: caltab Distance constraints: -2.99 A: 4 1.7% 3.00-3.99 A: 40 16.7% 4.00-4.99 A: 143 59.6% 5.00-5.99 A: 53 22.1% 6.00- A: 0 0.0% All: 240 100.0% - candid: distance delete 412 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 1111 upper limits, 1774 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 2943 upper limits, 4333 assignments. - candid: distance unique 718 duplicate distance constraints deleted. - candid: read upl c13ar-cycle3.upl append Distance constraint file "c13ar-cycle3.upl" read, 240 upper limits, 412 assignments. - candid: distance unique 44 duplicate distance constraints deleted. - candid: distance multiple 752 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 2780 upper limits, 4674 assignments. - candid: caltab Distance constraints: -2.99 A: 147 5.3% 3.00-3.99 A: 1103 39.7% 4.00-4.99 A: 1182 42.5% 5.00-5.99 A: 348 12.5% 6.00- A: 0 0.0% All: 2780 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 2780 upper limits, 4674 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39687). Structure annealed in 46 s, f = 175.482. Structure annealed in 46 s, f = 187.720. Structure annealed in 47 s, f = 200.892. Structure annealed in 47 s, f = 169.821. Structure annealed in 47 s, f = 198.152. Structure annealed in 47 s, f = 221.496. Structure annealed in 48 s, f = 183.980. Structure annealed in 48 s, f = 172.343. Structure annealed in 47 s, f = 189.834. Structure annealed in 47 s, f = 184.204. Structure annealed in 47 s, f = 175.637. Structure annealed in 47 s, f = 188.323. Structure annealed in 47 s, f = 201.878. Structure annealed in 47 s, f = 187.503. Structure annealed in 47 s, f = 207.958. Structure annealed in 48 s, f = 174.491. Structure annealed in 47 s, f = 186.424. Structure annealed in 47 s, f = 187.246. Structure annealed in 47 s, f = 186.466. Structure annealed in 47 s, f = 186.855. Structure annealed in 47 s, f = 205.207. Structure annealed in 46 s, f = 189.189. Structure annealed in 47 s, f = 192.120. Structure annealed in 47 s, f = 175.222. Structure annealed in 47 s, f = 198.905. Structure annealed in 47 s, f = 197.210. Structure annealed in 48 s, f = 194.258. Structure annealed in 47 s, f = 182.285. Structure annealed in 47 s, f = 184.632. Structure annealed in 47 s, f = 191.838. Structure annealed in 48 s, f = 191.476. Structure annealed in 48 s, f = 213.800. Structure annealed in 47 s, f = 179.239. Structure annealed in 47 s, f = 203.330. Structure annealed in 47 s, f = 222.345. Structure annealed in 47 s, f = 175.224. Structure annealed in 47 s, f = 181.301. Structure annealed in 47 s, f = 172.244. Structure annealed in 47 s, f = 287.524. Structure annealed in 47 s, f = 186.520. Structure annealed in 46 s, f = 190.894. Structure annealed in 46 s, f = 176.661. Structure annealed in 47 s, f = 206.992. Structure annealed in 47 s, f = 174.742. Structure annealed in 47 s, f = 170.917. Structure annealed in 47 s, f = 191.344. Structure annealed in 47 s, f = 178.389. Structure annealed in 48 s, f = 178.901. Structure annealed in 47 s, f = 188.072. Structure annealed in 47 s, f = 199.205. Structure annealed in 47 s, f = 178.425. Structure annealed in 47 s, f = 201.126. Structure annealed in 47 s, f = 182.325. Structure annealed in 47 s, f = 198.303. Structure annealed in 47 s, f = 192.123. Structure annealed in 47 s, f = 188.873. Structure annealed in 48 s, f = 183.906. Structure annealed in 47 s, f = 199.425. Structure annealed in 47 s, f = 198.619. Structure annealed in 47 s, f = 193.995. Structure annealed in 46 s, f = 196.780. Structure annealed in 46 s, f = 177.799. Structure annealed in 47 s, f = 202.391. Structure annealed in 47 s, f = 193.188. Structure annealed in 47 s, f = 201.647. Structure annealed in 47 s, f = 185.399. Structure annealed in 48 s, f = 210.638. Structure annealed in 48 s, f = 186.184. Structure annealed in 47 s, f = 182.906. Structure annealed in 48 s, f = 192.441. Structure annealed in 48 s, f = 196.653. Structure annealed in 48 s, f = 198.916. Structure annealed in 48 s, f = 192.859. Structure annealed in 47 s, f = 183.262. Structure annealed in 48 s, f = 186.317. Structure annealed in 47 s, f = 178.728. Structure annealed in 47 s, f = 192.739. Structure annealed in 47 s, f = 174.386. Structure annealed in 47 s, f = 195.557. Structure annealed in 47 s, f = 195.357. Structure annealed in 46 s, f = 209.238. Structure annealed in 46 s, f = 185.940. Structure annealed in 47 s, f = 200.531. Structure annealed in 47 s, f = 198.935. Structure annealed in 47 s, f = 187.194. Structure annealed in 47 s, f = 172.942. Structure annealed in 48 s, f = 171.307. Structure annealed in 48 s, f = 197.562. Structure annealed in 47 s, f = 176.104. Structure annealed in 48 s, f = 192.329. Structure annealed in 48 s, f = 200.120. Structure annealed in 47 s, f = 194.548. Structure annealed in 48 s, f = 177.058. Structure annealed in 47 s, f = 190.264. Structure annealed in 47 s, f = 206.262. Structure annealed in 47 s, f = 205.729. Structure annealed in 47 s, f = 193.912. Structure annealed in 47 s, f = 199.374. Structure annealed in 47 s, f = 196.128. Structure annealed in 47 s, f = 209.910. 100 structures finished in 243 s (2 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 169.82 109 220.6 1.78 101 70.2 0.65 42 545.1 27.48 2 170.92 115 221.0 1.63 125 74.8 0.70 39 537.6 27.39 3 171.31 103 221.3 1.60 122 76.5 0.69 37 551.3 25.71 4 172.24 107 220.8 1.78 132 78.2 0.71 41 543.6 24.38 5 172.33 106 217.1 2.04 125 74.5 0.68 43 575.1 28.85 6 172.94 108 221.4 1.63 117 72.3 0.71 36 540.9 35.55 7 174.39 103 223.8 1.56 133 79.3 0.63 43 558.1 25.84 8 174.49 103 226.5 1.79 116 72.0 0.70 41 497.4 22.11 9 174.74 108 220.3 2.06 107 71.3 0.74 52 626.1 28.46 10 175.22 108 227.5 1.75 111 71.6 0.67 41 528.9 24.36 11 175.22 104 220.3 1.89 118 77.9 0.63 35 526.8 23.75 12 175.48 112 225.5 1.70 126 75.9 0.61 42 546.1 25.64 13 175.64 109 222.3 1.81 115 73.8 0.59 43 589.4 23.80 14 176.10 119 221.6 1.54 120 78.0 0.73 48 593.6 24.29 15 176.66 105 225.3 1.77 136 77.9 0.72 39 530.5 24.76 16 177.06 106 221.2 1.66 125 77.0 0.62 42 548.8 22.26 17 177.80 108 224.6 1.90 127 75.3 0.58 36 526.3 25.08 18 178.39 114 219.0 1.92 113 73.9 0.66 48 590.4 24.85 19 178.42 110 220.9 1.68 126 77.0 0.64 43 584.6 25.76 20 178.73 114 220.7 1.73 134 80.4 0.75 42 577.5 34.41 Ave 174.90 109 222.1 1.76 121 75.4 0.67 42 555.9 26.24 +/- 2.55 4 2.6 0.14 9 2.8 0.05 4 29.9 3.39 Min 169.82 103 217.1 1.54 101 70.2 0.58 35 497.4 22.11 Max 178.73 119 227.5 2.06 136 80.4 0.75 52 626.1 35.55 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 2780 upper limits, 4674 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 732 with multiple volume contributions : 456 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 34 with assignment : 1259 with unique assignment : 807 with multiple assignment : 452 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1160 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 3.0 HN GLN 82 4.0 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 2113 with multiple volume contributions : 995 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 82 with assignment : 3431 with unique assignment : 2376 with multiple assignment : 1055 with reference assignment : 1018 with identical reference assignment : 743 with compatible reference assignment : 270 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2413 Atoms with eliminated volume contribution > 2.5: HB3 LEU 73 2.7 HA PRO 75 3.0 QG2 VAL 77 3.0 HG3 LYS+ 80 3.0 QG GLN 107 3.0 QG1 VAL 119 2.9 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 153 with multiple volume contributions : 109 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 9 with assignment : 272 with unique assignment : 166 with multiple assignment : 106 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 255 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1919 of 7237 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.02E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4887 of 7237 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 431 of 7237 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.36E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 7237 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1846 of 6986 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.02E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1099 upper limits added, 8/20 at lower/upper bound, average 4.20 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 1099 upper limits, 1636 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.1% 3.00-3.99 A: 452 41.1% 4.00-4.99 A: 451 41.0% 5.00-5.99 A: 173 15.7% 6.00- A: 0 0.0% All: 1099 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4732 of 6986 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.26E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2866 upper limits added, 45/13 at lower/upper bound, average 3.75 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 2866 upper limits, 3938 assignments. - candid: caltab Distance constraints: -2.99 A: 386 13.5% 3.00-3.99 A: 1468 51.2% 4.00-4.99 A: 924 32.2% 5.00-5.99 A: 88 3.1% 6.00- A: 0 0.0% All: 2866 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 408 of 6986 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.88E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 234 upper limits added, 0/1 at lower/upper bound, average 4.27 A. - candid: write upl c13ar-cycle4.upl Distance constraint file "c13ar-cycle4.upl" written, 234 upper limits, 361 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.1% 3.00-3.99 A: 65 27.8% 4.00-4.99 A: 147 62.8% 5.00-5.99 A: 17 7.3% 6.00- A: 0 0.0% All: 234 100.0% - candid: distance delete 361 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 1099 upper limits, 1636 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 2866 upper limits, 3938 assignments. - candid: distance unique 800 duplicate distance constraints deleted. - candid: read upl c13ar-cycle4.upl append Distance constraint file "c13ar-cycle4.upl" read, 234 upper limits, 361 assignments. - candid: distance unique 47 duplicate distance constraints deleted. - candid: distance multiple 706 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 2646 upper limits, 4082 assignments. - candid: caltab Distance constraints: -2.99 A: 192 7.3% 3.00-3.99 A: 1113 42.1% 4.00-4.99 A: 1115 42.1% 5.00-5.99 A: 226 8.5% 6.00- A: 0 0.0% All: 2646 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 2646 upper limits, 4082 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39687). Structure annealed in 43 s, f = 120.456. Structure annealed in 43 s, f = 120.489. Structure annealed in 43 s, f = 129.893. Structure annealed in 43 s, f = 127.662. Structure annealed in 43 s, f = 117.541. Structure annealed in 44 s, f = 128.124. Structure annealed in 44 s, f = 128.750. Structure annealed in 44 s, f = 113.748. Structure annealed in 43 s, f = 135.777. Structure annealed in 44 s, f = 119.469. Structure annealed in 44 s, f = 138.962. Structure annealed in 43 s, f = 130.539. Structure annealed in 44 s, f = 117.964. Structure annealed in 44 s, f = 131.868. Structure annealed in 44 s, f = 123.197. Structure annealed in 44 s, f = 117.208. Structure annealed in 43 s, f = 129.623. Structure annealed in 44 s, f = 121.744. Structure annealed in 44 s, f = 129.934. Structure annealed in 44 s, f = 127.317. Structure annealed in 43 s, f = 119.747. Structure annealed in 43 s, f = 124.458. Structure annealed in 43 s, f = 119.870. Structure annealed in 43 s, f = 123.394. Structure annealed in 43 s, f = 120.760. Structure annealed in 44 s, f = 122.719. Structure annealed in 44 s, f = 132.811. Structure annealed in 43 s, f = 113.973. Structure annealed in 44 s, f = 144.009. Structure annealed in 44 s, f = 121.820. Structure annealed in 44 s, f = 121.615. Structure annealed in 44 s, f = 128.779. Structure annealed in 44 s, f = 124.449. Structure annealed in 44 s, f = 132.351. Structure annealed in 44 s, f = 137.935. Structure annealed in 44 s, f = 128.911. Structure annealed in 44 s, f = 126.751. Structure annealed in 44 s, f = 134.431. Structure annealed in 44 s, f = 135.983. Structure annealed in 44 s, f = 110.405. Structure annealed in 43 s, f = 119.598. Structure annealed in 43 s, f = 118.823. Structure annealed in 43 s, f = 122.637. Structure annealed in 44 s, f = 113.913. Structure annealed in 43 s, f = 128.961. Structure annealed in 43 s, f = 123.935. Structure annealed in 43 s, f = 126.741. Structure annealed in 44 s, f = 129.650. Structure annealed in 44 s, f = 125.528. Structure annealed in 44 s, f = 122.777. Structure annealed in 44 s, f = 125.043. Structure annealed in 43 s, f = 124.362. Structure annealed in 44 s, f = 124.542. Structure annealed in 44 s, f = 120.355. Structure annealed in 44 s, f = 133.636. Structure annealed in 44 s, f = 115.970. Structure annealed in 43 s, f = 116.867. Structure annealed in 44 s, f = 117.553. Structure annealed in 43 s, f = 142.385. Structure annealed in 44 s, f = 136.641. Structure annealed in 43 s, f = 116.376. Structure annealed in 43 s, f = 123.145. Structure annealed in 44 s, f = 115.448. Structure annealed in 43 s, f = 123.433. Structure annealed in 43 s, f = 135.143. Structure annealed in 44 s, f = 121.683. Structure annealed in 44 s, f = 121.792. Structure annealed in 44 s, f = 123.363. Structure annealed in 44 s, f = 133.389. Structure annealed in 44 s, f = 122.266. Structure annealed in 44 s, f = 117.241. Structure annealed in 44 s, f = 137.298. Structure annealed in 44 s, f = 117.996. Structure annealed in 44 s, f = 120.514. Structure annealed in 43 s, f = 122.629. Structure annealed in 43 s, f = 118.641. Structure annealed in 44 s, f = 127.236. Structure annealed in 44 s, f = 120.551. Structure annealed in 44 s, f = 125.370. Structure annealed in 44 s, f = 122.815. Structure annealed in 43 s, f = 117.991. Structure annealed in 43 s, f = 124.583. Structure annealed in 43 s, f = 121.667. Structure annealed in 43 s, f = 125.772. Structure annealed in 43 s, f = 125.215. Structure annealed in 43 s, f = 124.877. Structure annealed in 43 s, f = 122.026. Structure annealed in 44 s, f = 118.522. Structure annealed in 44 s, f = 131.566. Structure annealed in 43 s, f = 115.198. Structure annealed in 44 s, f = 127.113. Structure annealed in 44 s, f = 123.118. Structure annealed in 44 s, f = 125.495. Structure annealed in 44 s, f = 150.207. Structure annealed in 44 s, f = 131.503. Structure annealed in 44 s, f = 124.469. Structure annealed in 43 s, f = 128.858. Structure annealed in 44 s, f = 124.804. Structure annealed in 44 s, f = 114.285. Structure annealed in 44 s, f = 148.087. 100 structures finished in 228 s (2 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 110.40 254 176.7 1.08 84 56.5 0.59 34 442.1 21.93 2 113.75 271 185.7 1.07 75 57.0 0.66 32 413.3 23.88 3 113.91 256 179.7 1.11 82 57.5 0.63 33 459.5 23.02 4 113.97 267 182.8 1.12 90 59.7 0.58 33 417.1 23.78 5 114.29 260 182.3 1.23 82 58.7 0.62 33 428.7 25.49 6 115.20 257 178.6 1.18 95 60.9 0.55 31 431.0 25.36 7 115.45 262 185.4 1.19 89 58.0 0.62 33 419.0 23.11 8 115.97 265 184.5 1.10 84 60.2 0.62 37 410.7 21.59 9 116.38 266 185.9 1.13 85 57.9 0.66 38 446.1 24.17 10 116.87 257 184.2 1.11 84 59.5 0.59 35 457.2 21.91 11 117.21 267 187.6 1.06 90 57.3 0.65 36 449.0 22.85 12 117.24 270 187.5 1.12 78 56.3 0.63 37 462.8 22.23 13 117.54 264 187.1 1.09 85 61.5 0.65 39 465.1 21.02 14 117.55 270 188.0 1.20 88 58.9 0.57 33 408.6 20.83 15 117.96 254 185.3 1.10 90 62.3 0.56 31 445.7 24.95 16 117.99 258 188.6 1.17 78 57.2 0.55 31 429.4 26.65 17 118.00 263 185.1 1.17 90 59.3 0.54 31 417.4 25.09 18 118.52 268 188.2 1.12 85 59.6 0.61 40 442.8 22.19 19 118.64 264 185.0 1.04 88 59.5 0.68 37 444.0 22.44 20 118.82 272 186.7 1.13 84 58.3 0.66 31 430.1 23.72 Ave 116.28 263 184.7 1.13 85 58.8 0.61 34 436.0 23.31 +/- 2.11 6 3.2 0.05 5 1.6 0.04 3 17.5 1.57 Min 110.40 254 176.7 1.04 75 56.3 0.54 31 408.6 20.83 Max 118.82 272 188.6 1.23 95 62.3 0.68 40 465.1 26.65 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 2646 upper limits, 4082 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 812 with multiple volume contributions : 376 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 36 with assignment : 1257 with unique assignment : 882 with multiple assignment : 375 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1158 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 2.9 HN GLN 82 3.0 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 2283 with multiple volume contributions : 825 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 71 with assignment : 3442 with unique assignment : 2544 with multiple assignment : 898 with reference assignment : 1018 with identical reference assignment : 768 with compatible reference assignment : 243 with incompatible reference assignment : 7 with additional reference assignment : 0 with additional assignment : 2424 Atoms with eliminated volume contribution > 2.5: HA PRO 75 3.0 QG2 VAL 77 3.0 HG3 LYS+ 80 3.0 QG GLN 107 3.0 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 167 with multiple volume contributions : 95 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 9 with assignment : 272 with unique assignment : 180 with multiple assignment : 92 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 255 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1776 of 6807 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.36E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4624 of 6807 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.56E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 407 of 6807 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.61E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 6807 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1721 of 6591 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.01E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1093 upper limits added, 8/72 at lower/upper bound, average 4.36 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 1093 upper limits, 1505 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.5% 3.00-3.99 A: 363 33.2% 4.00-4.99 A: 452 41.4% 5.00-5.99 A: 262 24.0% 6.00- A: 0 0.0% All: 1093 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4490 of 6591 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.13E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2838 upper limits added, 35/17 at lower/upper bound, average 3.88 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 2838 upper limits, 3668 assignments. - candid: caltab Distance constraints: -2.99 A: 297 10.5% 3.00-3.99 A: 1349 47.5% 4.00-4.99 A: 1022 36.0% 5.00-5.99 A: 170 6.0% 6.00- A: 0 0.0% All: 2838 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 380 of 6591 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.59E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 230 upper limits added, 0/2 at lower/upper bound, average 4.49 A. - candid: write upl c13ar-cycle5.upl Distance constraint file "c13ar-cycle5.upl" written, 230 upper limits, 329 assignments. - candid: caltab Distance constraints: -2.99 A: 4 1.7% 3.00-3.99 A: 42 18.3% 4.00-4.99 A: 139 60.4% 5.00-5.99 A: 45 19.6% 6.00- A: 0 0.0% All: 230 100.0% - candid: distance delete 329 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 1093 upper limits, 1505 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 2838 upper limits, 3668 assignments. - candid: distance unique 853 duplicate distance constraints deleted. - candid: read upl c13ar-cycle5.upl append Distance constraint file "c13ar-cycle5.upl" read, 230 upper limits, 329 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: distance multiple 723 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 2527 upper limits, 3626 assignments. - candid: caltab Distance constraints: -2.99 A: 127 5.0% 3.00-3.99 A: 940 37.2% 4.00-4.99 A: 1081 42.8% 5.00-5.99 A: 379 15.0% 6.00- A: 0 0.0% All: 2527 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 2527 upper limits, 3626 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39687). Structure annealed in 39 s, f = 62.1725. Structure annealed in 39 s, f = 62.4120. Structure annealed in 40 s, f = 61.0409. Structure annealed in 40 s, f = 64.9586. Structure annealed in 40 s, f = 65.4197. Structure annealed in 40 s, f = 63.6614. Structure annealed in 41 s, f = 60.6410. Structure annealed in 41 s, f = 57.6244. Structure annealed in 40 s, f = 65.2970. Structure annealed in 40 s, f = 56.8689. Structure annealed in 40 s, f = 65.0163. Structure annealed in 40 s, f = 61.8302. Structure annealed in 40 s, f = 67.7999. Structure annealed in 40 s, f = 69.7128. Structure annealed in 40 s, f = 76.1823. Structure annealed in 40 s, f = 65.5518. Structure annealed in 40 s, f = 58.3502. Structure annealed in 40 s, f = 63.3833. Structure annealed in 41 s, f = 62.2967. Structure annealed in 41 s, f = 63.7937. Structure annealed in 39 s, f = 55.9398. Structure annealed in 39 s, f = 63.3609. Structure annealed in 40 s, f = 58.3315. Structure annealed in 40 s, f = 69.6179. Structure annealed in 40 s, f = 57.9941. Structure annealed in 40 s, f = 68.5159. Structure annealed in 40 s, f = 76.5298. Structure annealed in 40 s, f = 64.9800. Structure annealed in 40 s, f = 53.4035. Structure annealed in 40 s, f = 52.5652. Structure annealed in 40 s, f = 59.4469. Structure annealed in 40 s, f = 55.6333. Structure annealed in 40 s, f = 64.1244. Structure annealed in 40 s, f = 62.8036. Structure annealed in 40 s, f = 61.5226. Structure annealed in 40 s, f = 61.8612. Structure annealed in 40 s, f = 60.2824. Structure annealed in 41 s, f = 66.8975. Structure annealed in 40 s, f = 71.2831. Structure annealed in 40 s, f = 60.0644. Structure annealed in 39 s, f = 54.6480. Structure annealed in 39 s, f = 66.4632. Structure annealed in 40 s, f = 74.9501. Structure annealed in 40 s, f = 70.2004. Structure annealed in 40 s, f = 61.7531. Structure annealed in 40 s, f = 69.0715. Structure annealed in 40 s, f = 64.1160. Structure annealed in 40 s, f = 59.7283. Structure annealed in 40 s, f = 71.1856. Structure annealed in 40 s, f = 69.4846. Structure annealed in 40 s, f = 61.9508. Structure annealed in 40 s, f = 60.7820. Structure annealed in 40 s, f = 58.9822. Structure annealed in 41 s, f = 74.0347. Structure annealed in 40 s, f = 61.2969. Structure annealed in 40 s, f = 52.5646. Structure annealed in 40 s, f = 87.0659. Structure annealed in 40 s, f = 60.0195. Structure annealed in 41 s, f = 67.0716. Structure annealed in 40 s, f = 67.2254. Structure annealed in 39 s, f = 60.8728. Structure annealed in 39 s, f = 62.2561. Structure annealed in 40 s, f = 61.5904. Structure annealed in 40 s, f = 83.8118. Structure annealed in 40 s, f = 57.9030. Structure annealed in 40 s, f = 51.9304. Structure annealed in 39 s, f = 67.9506. Structure annealed in 40 s, f = 63.9658. Structure annealed in 41 s, f = 53.6978. Structure annealed in 40 s, f = 73.1101. Structure annealed in 40 s, f = 80.5036. Structure annealed in 40 s, f = 55.6496. Structure annealed in 40 s, f = 70.9120. Structure annealed in 40 s, f = 58.5025. Structure annealed in 41 s, f = 83.3958. Structure annealed in 40 s, f = 63.1837. Structure annealed in 40 s, f = 64.6738. Structure annealed in 40 s, f = 66.4061. Structure annealed in 40 s, f = 65.4770. Structure annealed in 40 s, f = 56.6097. Structure annealed in 39 s, f = 65.1130. Structure annealed in 39 s, f = 66.1735. Structure annealed in 40 s, f = 64.3906. Structure annealed in 40 s, f = 69.0054. Structure annealed in 40 s, f = 71.9013. Structure annealed in 40 s, f = 63.5404. Structure annealed in 40 s, f = 70.9187. Structure annealed in 41 s, f = 59.3623. Structure annealed in 40 s, f = 61.9945. Structure annealed in 40 s, f = 59.2313. Structure annealed in 40 s, f = 59.1578. Structure annealed in 40 s, f = 65.8903. Structure annealed in 40 s, f = 52.3896. Structure annealed in 40 s, f = 60.6632. Structure annealed in 40 s, f = 57.5383. Structure annealed in 39 s, f = 58.7535. Structure annealed in 40 s, f = 55.1593. Structure annealed in 40 s, f = 60.2274. Structure annealed in 40 s, f = 58.0347. Structure annealed in 40 s, f = 64.0941. 100 structures finished in 210 s (2 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.93 330 100.4 0.92 43 37.7 0.55 31 389.3 23.38 2 52.39 323 101.0 1.07 41 38.4 0.64 30 372.0 24.68 3 52.56 326 100.6 0.73 48 40.7 0.58 29 371.2 22.85 4 52.57 328 101.8 0.73 38 39.6 0.52 28 383.0 24.37 5 53.40 328 101.7 0.92 47 41.5 0.62 30 389.7 22.80 6 53.70 327 102.5 1.07 46 40.6 0.66 27 364.0 24.28 7 54.65 327 103.7 0.87 40 38.8 0.64 33 379.2 23.77 8 55.16 338 105.9 0.94 49 40.8 0.46 29 380.5 23.08 9 55.63 338 105.5 1.05 47 39.7 0.57 24 344.0 25.51 10 55.65 332 102.4 1.06 55 42.2 0.68 28 379.8 24.82 11 55.94 340 104.7 0.90 51 42.4 0.54 30 365.0 22.31 12 56.61 335 103.8 0.91 53 44.0 0.48 28 351.9 27.97 13 56.87 332 103.7 1.05 50 40.6 0.66 27 379.7 23.50 14 57.54 347 107.9 0.87 49 41.5 0.51 31 376.6 22.41 15 57.62 324 106.1 0.87 43 39.6 0.56 26 371.7 25.13 16 57.90 333 107.2 1.52 42 39.6 0.48 29 364.2 23.45 17 57.99 331 105.6 0.89 51 42.5 0.61 26 349.9 23.35 18 58.03 314 103.9 1.00 50 40.2 0.58 30 396.9 23.11 19 58.33 320 103.7 0.91 50 41.1 0.50 31 406.4 36.62 20 58.35 328 104.3 1.05 46 41.2 0.62 34 409.9 23.40 Ave 55.64 330 103.8 0.97 47 40.6 0.57 29 376.2 24.54 +/- 2.17 7 2.1 0.16 4 1.5 0.06 2 16.9 3.05 Min 51.93 314 100.4 0.73 38 37.7 0.46 24 344.0 22.31 Max 58.35 347 107.9 1.52 55 44.0 0.68 34 409.9 36.62 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 2527 upper limits, 3626 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 892 with multiple volume contributions : 296 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 36 with assignment : 1257 with unique assignment : 959 with multiple assignment : 298 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1158 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 2.9 HN GLN 82 3.9 HN GLY 128 2.9 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 2448 with multiple volume contributions : 660 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 73 with assignment : 3440 with unique assignment : 2705 with multiple assignment : 735 with reference assignment : 1018 with identical reference assignment : 798 with compatible reference assignment : 213 with incompatible reference assignment : 7 with additional reference assignment : 0 with additional assignment : 2422 Atoms with eliminated volume contribution > 2.5: HA PRO 75 3.0 QG2 VAL 77 2.9 HG3 LYS+ 80 3.0 QG GLN 107 2.9 HN GLU- 114 2.8 QG1 VAL 119 3.0 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 180 with multiple volume contributions : 82 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 7 with assignment : 274 with unique assignment : 194 with multiple assignment : 80 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 257 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1653 of 6425 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.72E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4394 of 6425 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.40E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 378 of 6425 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.37E+08 set for 1720 atoms. - candid: peaks unassign ** Assignment of 6425 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1622 of 6278 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.54E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1094 upper limits added, 0/200 at lower/upper bound, average 4.62 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 1094 upper limits, 1407 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.2% 3.00-3.99 A: 228 20.8% 4.00-4.99 A: 448 41.0% 5.00-5.99 A: 405 37.0% 6.00- A: 0 0.0% All: 1094 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4298 of 6278 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.82E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2888 upper limits added, 9/130 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 2888 upper limits, 3526 assignments. - candid: caltab Distance constraints: -2.99 A: 148 5.1% 3.00-3.99 A: 1067 36.9% 4.00-4.99 A: 1190 41.2% 5.00-5.99 A: 483 16.7% 6.00- A: 0 0.0% All: 2888 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 358 of 6278 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.31E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 229 upper limits added, 0/37 at lower/upper bound, average 4.83 A. - candid: write upl c13ar-cycle6.upl Distance constraint file "c13ar-cycle6.upl" written, 229 upper limits, 306 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.9% 3.00-3.99 A: 21 9.2% 4.00-4.99 A: 103 45.0% 5.00-5.99 A: 103 45.0% 6.00- A: 0 0.0% All: 229 100.0% - candid: distance delete 306 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 1094 upper limits, 1407 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 2888 upper limits, 3526 assignments. - candid: distance unique 950 duplicate distance constraints deleted. - candid: read upl c13ar-cycle6.upl append Distance constraint file "c13ar-cycle6.upl" read, 229 upper limits, 306 assignments. - candid: distance unique 68 duplicate distance constraints deleted. - candid: distance multiple 776 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 2417 upper limits, 3247 assignments. - candid: caltab Distance constraints: -2.99 A: 52 2.2% 3.00-3.99 A: 634 26.2% 4.00-4.99 A: 994 41.1% 5.00-5.99 A: 737 30.5% 6.00- A: 0 0.0% All: 2417 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 2417 upper limits, 3247 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39687). Structure annealed in 35 s, f = 26.2754. Structure annealed in 36 s, f = 27.5425. Structure annealed in 37 s, f = 28.0857. Structure annealed in 37 s, f = 30.0487. Structure annealed in 36 s, f = 27.0310. Structure annealed in 37 s, f = 30.2784. Structure annealed in 38 s, f = 26.5609. Structure annealed in 37 s, f = 22.9483. Structure annealed in 37 s, f = 29.5612. Structure annealed in 37 s, f = 28.2663. Structure annealed in 37 s, f = 27.5746. Structure annealed in 37 s, f = 32.1121. Structure annealed in 37 s, f = 28.9957. Structure annealed in 37 s, f = 32.8629. Structure annealed in 37 s, f = 27.3119. Structure annealed in 37 s, f = 25.4155. Structure annealed in 37 s, f = 27.9749. Structure annealed in 37 s, f = 27.4459. Structure annealed in 37 s, f = 28.1908. Structure annealed in 37 s, f = 25.8656. Structure annealed in 36 s, f = 25.2362. Structure annealed in 36 s, f = 25.2511. Structure annealed in 37 s, f = 23.8780. Structure annealed in 37 s, f = 33.8645. Structure annealed in 37 s, f = 25.7401. Structure annealed in 37 s, f = 28.9408. Structure annealed in 36 s, f = 23.0786. Structure annealed in 37 s, f = 33.4238. Structure annealed in 37 s, f = 25.6071. Structure annealed in 37 s, f = 32.7930. Structure annealed in 37 s, f = 23.0853. Structure annealed in 37 s, f = 26.1572. Structure annealed in 37 s, f = 25.2444. Structure annealed in 37 s, f = 30.0847. Structure annealed in 37 s, f = 25.5327. Structure annealed in 37 s, f = 28.4265. Structure annealed in 37 s, f = 28.7145. Structure annealed in 37 s, f = 28.3083. Structure annealed in 37 s, f = 26.8339. Structure annealed in 37 s, f = 23.0362. Structure annealed in 36 s, f = 29.6417. Structure annealed in 36 s, f = 26.1858. Structure annealed in 37 s, f = 26.3815. Structure annealed in 37 s, f = 22.9941. Structure annealed in 36 s, f = 24.8078. Structure annealed in 36 s, f = 27.6321. Structure annealed in 36 s, f = 32.5561. Structure annealed in 37 s, f = 25.1668. Structure annealed in 37 s, f = 25.8848. Structure annealed in 37 s, f = 27.1111. Structure annealed in 37 s, f = 22.8501. Structure annealed in 37 s, f = 28.6787. Structure annealed in 37 s, f = 26.8639. Structure annealed in 37 s, f = 24.6855. Structure annealed in 36 s, f = 25.2034. Structure annealed in 37 s, f = 27.1084. Structure annealed in 37 s, f = 27.4797. Structure annealed in 37 s, f = 23.1962. Structure annealed in 37 s, f = 27.6468. Structure annealed in 37 s, f = 24.4499. Structure annealed in 36 s, f = 28.1571. Structure annealed in 36 s, f = 25.9526. Structure annealed in 37 s, f = 30.3744. Structure annealed in 36 s, f = 24.6691. Structure annealed in 37 s, f = 31.3579. Structure annealed in 37 s, f = 34.4853. Structure annealed in 36 s, f = 27.7421. Structure annealed in 37 s, f = 26.2803. Structure annealed in 37 s, f = 30.6822. Structure annealed in 37 s, f = 26.6314. Structure annealed in 37 s, f = 26.2113. Structure annealed in 37 s, f = 30.5300. Structure annealed in 37 s, f = 29.2062. Structure annealed in 37 s, f = 24.3281. Structure annealed in 37 s, f = 23.9881. Structure annealed in 37 s, f = 24.5047. Structure annealed in 37 s, f = 26.4617. Structure annealed in 37 s, f = 25.5136. Structure annealed in 37 s, f = 25.4220. Structure annealed in 37 s, f = 22.1421. Structure annealed in 36 s, f = 25.5957. Structure annealed in 36 s, f = 23.4213. Structure annealed in 37 s, f = 24.0925. Structure annealed in 37 s, f = 25.8425. Structure annealed in 36 s, f = 30.7518. Structure annealed in 37 s, f = 31.6348. Structure annealed in 37 s, f = 27.4346. Structure annealed in 36 s, f = 27.4759. Structure annealed in 37 s, f = 26.1454. Structure annealed in 37 s, f = 24.0607. Structure annealed in 37 s, f = 24.2456. Structure annealed in 37 s, f = 24.4092. Structure annealed in 37 s, f = 26.2902. Structure annealed in 37 s, f = 32.7482. Structure annealed in 37 s, f = 24.1301. Structure annealed in 37 s, f = 27.2118. Structure annealed in 37 s, f = 25.8612. Structure annealed in 37 s, f = 30.1023. Structure annealed in 37 s, f = 27.6080. Structure annealed in 37 s, f = 31.0811. 100 structures finished in 194 s (1 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 22.14 159 44.0 0.85 16 23.7 0.39 21 297.2 16.35 2 22.85 163 45.2 0.84 20 23.7 0.45 21 289.8 19.23 3 22.95 163 48.1 0.83 19 26.0 0.45 12 224.3 19.21 4 22.99 159 47.5 0.86 17 22.9 0.43 18 274.7 15.39 5 23.04 161 46.5 0.85 24 25.1 0.37 21 276.9 17.53 6 23.08 146 42.4 1.14 20 24.7 0.44 23 314.0 16.36 7 23.09 166 45.2 0.85 23 25.2 0.49 21 261.9 19.37 8 23.20 161 44.0 0.86 23 25.2 0.56 20 309.0 18.55 9 23.42 154 45.6 0.89 24 25.9 0.42 16 237.9 17.46 10 23.88 174 48.0 0.73 20 26.5 0.42 18 257.1 18.93 11 23.99 161 47.5 0.88 24 25.3 0.44 18 264.4 20.26 12 24.06 172 47.8 0.84 23 24.7 0.46 18 255.9 19.20 13 24.09 156 46.0 1.12 24 25.8 0.44 16 266.5 19.56 14 24.13 171 48.2 0.74 22 23.9 0.47 19 283.9 19.36 15 24.25 164 47.1 0.86 27 25.8 0.54 19 269.8 21.04 16 24.33 173 48.9 0.85 26 25.0 0.44 17 238.3 16.23 17 24.41 158 46.5 0.70 25 27.2 0.37 20 262.7 19.83 18 24.45 158 47.4 0.72 22 27.2 0.48 17 275.6 19.78 19 24.50 173 49.4 0.75 22 26.0 0.42 14 267.9 20.16 20 24.67 167 48.9 0.85 21 25.1 0.43 18 267.5 17.13 Ave 23.68 163 46.7 0.85 22 25.2 0.45 18 269.8 18.55 +/- 0.70 7 1.8 0.11 3 1.1 0.05 3 21.9 1.55 Min 22.14 146 42.4 0.70 16 22.9 0.37 12 224.3 15.39 Max 24.67 174 49.4 1.14 27 27.2 0.56 23 314.0 21.04 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid: read cor cycle6.cor DG coordinate file "cycle6.cor" read, 20 conformers. - candid: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 2417 upper limits, 3247 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 1183 with multiple volume contributions : 0 eliminated by violation filter : 5 Peaks: selected : 1293 without assignment : 48 with assignment : 1245 with unique assignment : 1245 with multiple assignment : 0 with reference assignment : 99 with identical reference assignment : 99 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1146 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN GLN 82 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 3103 with multiple volume contributions : 0 eliminated by violation filter : 5 Peaks: selected : 3513 without assignment : 98 with assignment : 3415 with unique assignment : 3415 with multiple assignment : 0 with reference assignment : 1018 with identical reference assignment : 995 with compatible reference assignment : 0 with incompatible reference assignment : 23 with additional reference assignment : 0 with additional assignment : 2397 Atoms with eliminated volume contribution > 2.5: HA PRO 75 2.6 HN GLU- 85 2.7 QD1 ILE 100 2.8 QG GLN 107 2.5 QG1 VAL 119 3.0 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 261 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 281 without assignment : 15 with assignment : 266 with unique assignment : 266 with multiple assignment : 0 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 249 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1293 of 5087 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.12E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 3513 of 5087 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.95E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 281 of 5087 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.04E+08 set for 1720 atoms. - candid: peaks unassign ** Assignment of 5087 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1293 of 5087 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1166 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.72E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1067 upper limits added, 0/220 at lower/upper bound, average 4.67 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 1067 upper limits, 1067 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.2% 3.00-3.99 A: 186 17.4% 4.00-4.99 A: 464 43.5% 5.00-5.99 A: 404 37.9% 6.00- A: 0 0.0% All: 1067 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 3513 of 5087 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 3513 peaks, 3241 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.03E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2841 upper limits added, 7/157 at lower/upper bound, average 4.25 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 2841 upper limits, 2841 assignments. - candid: caltab Distance constraints: -2.99 A: 114 4.0% 3.00-3.99 A: 983 34.6% 4.00-4.99 A: 1199 42.2% 5.00-5.99 A: 545 19.2% 6.00- A: 0 0.0% All: 2841 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 281 of 5087 assignments selected. - candid: write peaks c13ar-cycle7.peaks Peak list "c13ar-cycle7.peaks" written, 281 peaks, 237 assignments. - candid: write peaks c13ar-cycle7-ref.peaks reference Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.48E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 220 upper limits added, 0/37 at lower/upper bound, average 4.84 A. - candid: write upl c13ar-cycle7.upl Distance constraint file "c13ar-cycle7.upl" written, 220 upper limits, 220 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.9% 3.00-3.99 A: 20 9.1% 4.00-4.99 A: 95 43.2% 5.00-5.99 A: 103 46.8% 6.00- A: 0 0.0% All: 220 100.0% - candid: distance delete 220 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 1067 upper limits, 1067 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 2841 upper limits, 2841 assignments. - candid: distance unique 1237 duplicate distance constraints deleted. - candid: read upl c13ar-cycle7.upl append Distance constraint file "c13ar-cycle7.upl" read, 220 upper limits, 220 assignments. - candid: distance unique 112 duplicate distance constraints deleted. - candid: distance multiple 685 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 2094 upper limits, 2094 assignments. - candid: caltab Distance constraints: -2.99 A: 37 1.8% 3.00-3.99 A: 514 24.5% 4.00-4.99 A: 848 40.5% 5.00-5.99 A: 695 33.2% 6.00- A: 0 0.0% All: 2094 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 2094 upper limits, 2094 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39687). Structure annealed in 30 s, f = 30.0249. Structure annealed in 30 s, f = 37.4955. Structure annealed in 31 s, f = 31.9527. Structure annealed in 31 s, f = 29.5704. Structure annealed in 30 s, f = 22.7144. Structure annealed in 31 s, f = 20.7189. Structure annealed in 30 s, f = 26.1396. Structure annealed in 31 s, f = 28.1124. Structure annealed in 31 s, f = 27.3630. Structure annealed in 31 s, f = 31.2819. Structure annealed in 31 s, f = 23.4997. Structure annealed in 31 s, f = 23.4534. Structure annealed in 31 s, f = 29.5033. Structure annealed in 31 s, f = 30.8074. Structure annealed in 31 s, f = 22.8126. Structure annealed in 31 s, f = 20.9234. Structure annealed in 31 s, f = 29.3571. Structure annealed in 31 s, f = 26.7980. Structure annealed in 32 s, f = 24.8280. Structure annealed in 32 s, f = 22.6515. Structure annealed in 30 s, f = 31.6050. Structure annealed in 30 s, f = 27.7168. Structure annealed in 30 s, f = 27.5059. Structure annealed in 31 s, f = 35.7388. Structure annealed in 30 s, f = 26.7921. Structure annealed in 31 s, f = 34.9603. Structure annealed in 31 s, f = 22.5643. Structure annealed in 31 s, f = 24.1647. Structure annealed in 31 s, f = 31.4295. Structure annealed in 31 s, f = 27.4503. Structure annealed in 31 s, f = 37.6710. Structure annealed in 32 s, f = 29.0540. Structure annealed in 31 s, f = 29.3490. Structure annealed in 31 s, f = 22.2632. Structure annealed in 31 s, f = 25.5860. Structure annealed in 31 s, f = 32.2235. Structure annealed in 31 s, f = 25.3089. Structure annealed in 31 s, f = 27.1071. Structure annealed in 31 s, f = 31.6223. Structure annealed in 31 s, f = 23.1327. Structure annealed in 30 s, f = 29.0693. Structure annealed in 30 s, f = 25.4373. Structure annealed in 31 s, f = 28.0270. Structure annealed in 31 s, f = 30.1241. Structure annealed in 31 s, f = 29.2446. Structure annealed in 31 s, f = 20.9547. Structure annealed in 31 s, f = 27.9805. Structure annealed in 31 s, f = 25.1522. Structure annealed in 31 s, f = 24.5793. Structure annealed in 31 s, f = 26.1334. Structure annealed in 32 s, f = 31.7272. Structure annealed in 32 s, f = 31.8195. Structure annealed in 31 s, f = 24.4450. Structure annealed in 32 s, f = 22.4848. Structure annealed in 31 s, f = 30.3322. Structure annealed in 31 s, f = 24.8907. Structure annealed in 31 s, f = 25.5630. Structure annealed in 31 s, f = 30.9954. Structure annealed in 31 s, f = 35.7934. Structure annealed in 31 s, f = 22.0929. Structure annealed in 31 s, f = 25.7193. Structure annealed in 30 s, f = 26.2835. Structure annealed in 30 s, f = 22.8695. Structure annealed in 31 s, f = 26.8665. Structure annealed in 31 s, f = 23.5175. Structure annealed in 31 s, f = 25.3620. Structure annealed in 31 s, f = 28.3895. Structure annealed in 31 s, f = 23.0770. Structure annealed in 31 s, f = 32.5229. Structure annealed in 31 s, f = 28.3652. Structure annealed in 31 s, f = 36.9702. Structure annealed in 31 s, f = 28.1229. Structure annealed in 31 s, f = 28.2540. Structure annealed in 31 s, f = 28.3039. Structure annealed in 31 s, f = 28.6046. Structure annealed in 31 s, f = 26.9030. Structure annealed in 31 s, f = 24.5918. Structure annealed in 31 s, f = 30.1625. Structure annealed in 31 s, f = 25.0822. Structure annealed in 32 s, f = 27.5041. Structure annealed in 30 s, f = 33.1359. Structure annealed in 30 s, f = 31.2465. Structure annealed in 31 s, f = 33.2155. Structure annealed in 30 s, f = 22.1513. Structure annealed in 31 s, f = 26.5368. Structure annealed in 31 s, f = 27.4711. Structure annealed in 31 s, f = 22.5304. Structure annealed in 31 s, f = 23.4223. Structure annealed in 31 s, f = 31.0273. Structure annealed in 31 s, f = 29.0711. Structure annealed in 31 s, f = 39.0129. Structure annealed in 31 s, f = 30.2087. Structure annealed in 32 s, f = 26.1439. Structure annealed in 31 s, f = 37.5186. Structure annealed in 31 s, f = 35.6592. Structure annealed in 31 s, f = 25.2351. Structure annealed in 31 s, f = 24.9851. Structure annealed in 31 s, f = 23.0328. Structure annealed in 32 s, f = 31.2201. Structure annealed in 32 s, f = 26.8905. 100 structures finished in 166 s (1 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 20.72 177 45.4 0.98 17 21.4 0.38 17 245.3 17.20 2 20.92 164 44.0 0.88 19 23.3 0.40 15 236.0 16.12 3 20.95 168 44.7 0.92 24 21.9 0.43 14 222.2 17.57 4 22.09 162 44.3 1.01 21 21.9 0.44 18 256.9 17.76 5 22.15 161 45.5 1.00 17 22.2 0.46 19 261.7 18.24 6 22.26 173 45.4 1.03 16 22.6 0.40 22 277.3 16.90 7 22.48 166 45.6 0.95 16 21.8 0.43 19 270.2 18.84 8 22.53 166 44.4 0.92 23 23.9 0.43 19 259.3 18.96 9 22.56 155 43.7 0.87 21 24.0 0.46 18 283.7 17.34 10 22.65 160 45.2 1.01 26 22.8 0.40 17 255.8 18.37 11 22.71 169 46.9 0.84 21 24.1 0.44 14 238.7 17.33 12 22.81 173 47.3 0.90 19 23.1 0.37 17 247.7 18.67 13 22.87 173 49.0 0.84 18 24.0 0.41 16 229.5 16.68 14 23.03 170 46.1 0.83 20 24.7 0.36 16 268.2 18.76 15 23.08 169 46.8 1.12 22 21.6 0.43 17 242.5 18.22 16 23.13 164 44.1 1.13 20 23.2 0.43 24 314.1 17.25 17 23.42 170 47.5 0.93 17 21.9 0.42 18 253.2 19.73 18 23.45 176 48.4 1.02 17 23.8 0.41 20 263.2 17.15 19 23.50 178 48.6 0.97 22 24.0 0.42 18 260.0 17.16 20 23.52 174 47.5 0.95 20 22.9 0.45 21 253.1 18.73 Ave 22.54 168 46.0 0.95 20 23.0 0.42 18 256.9 17.85 +/- 0.82 6 1.6 0.08 3 1.0 0.03 2 20.0 0.90 Min 20.72 155 43.7 0.83 16 21.4 0.36 14 222.2 16.12 Max 23.52 178 49.0 1.13 26 24.7 0.46 24 314.1 19.73 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 26-Jan-2005 14:25:32