26-Jan-2005 14:42:17 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 35587). Structure annealed in 120 s, f = 799.115. Structure annealed in 121 s, f = 1025.63. Structure annealed in 118 s, f = 940.877. Structure annealed in 117 s, f = 718.602. Structure annealed in 122 s, f = 1032.16. Structure annealed in 120 s, f = 761.613. Structure annealed in 123 s, f = 871.379. Structure annealed in 125 s, f = 1381.70. Structure annealed in 120 s, f = 935.989. Structure annealed in 120 s, f = 978.969. Structure annealed in 122 s, f = 1124.41. Structure annealed in 123 s, f = 1163.98. Structure annealed in 122 s, f = 1216.52. Structure annealed in 120 s, f = 755.571. Structure annealed in 124 s, f = 1411.83. Structure annealed in 124 s, f = 1214.93. Structure annealed in 123 s, f = 1180.17. Structure annealed in 123 s, f = 1288.02. Structure annealed in 126 s, f = 1424.33. Structure annealed in 124 s, f = 843.214. Structure annealed in 118 s, f = 954.638. Structure annealed in 117 s, f = 784.221. Structure annealed in 120 s, f = 765.828. Structure annealed in 121 s, f = 1021.99. Structure annealed in 120 s, f = 896.538. Structure annealed in 121 s, f = 1379.78. Structure annealed in 120 s, f = 895.123. Structure annealed in 123 s, f = 1162.52. Structure annealed in 120 s, f = 855.745. Structure annealed in 121 s, f = 921.597. Structure annealed in 121 s, f = 807.393. Structure annealed in 120 s, f = 677.652. Structure annealed in 121 s, f = 827.659. Structure annealed in 122 s, f = 861.757. Structure annealed in 120 s, f = 842.774. Structure annealed in 121 s, f = 848.073. Structure annealed in 123 s, f = 973.839. Structure annealed in 122 s, f = 1179.83. Structure annealed in 123 s, f = 1007.95. Structure annealed in 122 s, f = 794.879. Structure annealed in 120 s, f = 1243.27. Structure annealed in 118 s, f = 823.170. Structure annealed in 120 s, f = 930.643. Structure annealed in 121 s, f = 915.401. Structure annealed in 124 s, f = 1297.52. Structure annealed in 125 s, f = 1454.13. Structure annealed in 121 s, f = 946.543. Structure annealed in 123 s, f = 1150.78. Structure annealed in 121 s, f = 958.342. Structure annealed in 121 s, f = 870.947. Structure annealed in 122 s, f = 1030.80. Structure annealed in 122 s, f = 997.381. Structure annealed in 120 s, f = 958.258. Structure annealed in 123 s, f = 1131.58. Structure annealed in 125 s, f = 1316.70. Structure annealed in 122 s, f = 995.331. Structure annealed in 124 s, f = 1449.23. Structure annealed in 122 s, f = 1067.78. Structure annealed in 122 s, f = 673.548. Structure annealed in 123 s, f = 1005.07. Structure annealed in 119 s, f = 877.026. Structure annealed in 118 s, f = 789.551. Structure annealed in 121 s, f = 1097.89. Structure annealed in 121 s, f = 886.264. Structure annealed in 121 s, f = 965.438. Structure annealed in 121 s, f = 900.408. Structure annealed in 123 s, f = 1415.48. Structure annealed in 120 s, f = 842.459. Structure annealed in 121 s, f = 980.990. Structure annealed in 123 s, f = 1266.03. Structure annealed in 121 s, f = 871.235. Structure annealed in 120 s, f = 802.126. Structure annealed in 122 s, f = 1018.60. Structure annealed in 120 s, f = 808.291. Structure annealed in 122 s, f = 747.542. Structure annealed in 124 s, f = 1433.33. Structure annealed in 122 s, f = 929.120. Structure annealed in 120 s, f = 688.591. Structure annealed in 122 s, f = 792.269. Structure annealed in 122 s, f = 694.796. Structure annealed in 120 s, f = 1199.14. Structure annealed in 120 s, f = 1007.58. Structure annealed in 121 s, f = 760.857. Structure annealed in 119 s, f = 761.737. Structure annealed in 121 s, f = 789.070. Structure annealed in 120 s, f = 735.419. Structure annealed in 121 s, f = 853.439. Structure annealed in 121 s, f = 941.041. Structure annealed in 123 s, f = 1299.77. Structure annealed in 121 s, f = 843.175. Structure annealed in 121 s, f = 1075.41. Structure annealed in 120 s, f = 753.964. Structure annealed in 121 s, f = 788.582. Structure annealed in 123 s, f = 1440.37. Structure annealed in 124 s, f = 1214.90. Structure annealed in 120 s, f = 660.770. Structure annealed in 121 s, f = 1257.54. Structure annealed in 124 s, f = 907.860. Structure annealed in 122 s, f = 1154.52. Structure annealed in 125 s, f = 1384.97. 100 structures finished in 627 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 1 660.77 53 507.1 3.63 355 185.3 1.12 58 1102.3 52.78 2 673.55 49 510.5 3.76 335 170.5 0.98 60 1037.9 60.73 3 677.65 51 515.0 4.55 355 177.2 0.97 57 993.6 71.51 4 688.59 53 507.2 4.20 324 179.0 1.19 66 1001.9 57.03 5 694.80 48 516.5 3.60 344 184.3 0.88 63 1193.8 77.09 6 718.60 58 546.8 3.39 380 191.9 0.94 66 1221.9106.93 7 735.42 56 564.3 3.30 367 189.2 0.93 67 1134.6102.50 8 747.54 56 531.0 3.54 402 213.6 1.24 66 1138.4 57.54 9 753.96 53 555.6 3.72 464 227.5 1.03 69 1373.1 92.76 10 755.57 55 547.7 3.77 430 212.1 1.10 50 966.7 96.82 11 760.86 55 551.3 4.39 411 205.7 1.09 63 1421.5 82.97 12 761.61 57 556.6 3.77 414 214.3 1.14 58 1012.4 59.39 13 761.70 57 559.8 5.00 406 200.9 1.14 79 1473.6 52.97 14 765.72 54 577.2 3.29 426 214.0 0.91 74 1206.4 57.16 15 784.22 58 552.0 3.61 434 220.4 1.19 74 1248.5 62.38 16 788.58 57 564.6 3.46 437 224.9 1.03 76 1439.9 60.36 17 789.07 53 543.8 4.23 461 238.0 1.12 66 1295.5 65.53 18 789.55 46 563.1 4.22 481 245.1 1.05 70 1428.0 79.92 19 792.27 57 560.3 3.73 429 223.2 1.19 61 1265.5 66.58 20 794.88 58 546.2 3.98 393 210.4 1.12 62 1357.6 77.90 Ave 744.75 54 543.8 3.86 402 206.4 1.07 65 1215.7 72.04 +/- 42.86 3 21.1 0.44 44 20.4 0.10 7 160.5 16.45 Min 660.77 46 507.1 3.29 324 170.5 0.88 50 966.7 52.78 Max 794.88 58 577.2 5.00 481 245.1 1.24 79 1473.6106.93 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 : 349 with multiple volume contributions : 839 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 35 with assignment : 1258 with unique assignment : 430 with multiple assignment : 828 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 : 1159 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.6 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 : 968 with multiple volume contributions : 2140 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 68 with assignment : 3445 with unique assignment : 1241 with multiple assignment : 2204 with reference assignment : 1018 with identical reference assignment : 484 with compatible reference assignment : 529 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2427 Atoms with eliminated volume contribution > 2.5: HE22 GLN 64 3.0 HB3 LEU 73 3.6 HB VAL 88 3.6 HN GLU- 114 2.6 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 : 65 with multiple volume contributions : 197 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 7 with assignment : 274 with unique assignment : 82 with multiple assignment : 192 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, 3308 of 12554 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.32E+06 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 8445 of 12554 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.32E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 801 of 12554 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.35E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 12554 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 3091 of 11892 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.92E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1136 upper limits added, 8/38 at lower/upper bound, average 4.29 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 1136 upper limits, 2918 assignments. - candid: caltab Distance constraints: -2.99 A: 19 1.7% 3.00-3.99 A: 428 37.7% 4.00-4.99 A: 459 40.4% 5.00-5.99 A: 230 20.2% 6.00- A: 0 0.0% All: 1136 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 8059 of 11892 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.25E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2991 upper limits added, 32/23 at lower/upper bound, average 3.95 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 2991 upper limits, 7390 assignments. - candid: caltab Distance constraints: -2.99 A: 260 8.7% 3.00-3.99 A: 1360 45.5% 4.00-4.99 A: 1141 38.1% 5.00-5.99 A: 230 7.7% 6.00- A: 0 0.0% All: 2991 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 742 of 11892 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.21E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 252 upper limits added, 0/3 at lower/upper bound, average 4.42 A. - candid: write upl c13ar-cycle2.upl Distance constraint file "c13ar-cycle2.upl" written, 252 upper limits, 713 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.0% 3.00-3.99 A: 51 20.2% 4.00-4.99 A: 152 60.3% 5.00-5.99 A: 44 17.5% 6.00- A: 0 0.0% All: 252 100.0% - candid: distance delete 713 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 1136 upper limits, 2918 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 2991 upper limits, 7390 assignments. - candid: distance unique 258 duplicate distance constraints deleted. - candid: read upl c13ar-cycle2.upl append Distance constraint file "c13ar-cycle2.upl" read, 252 upper limits, 713 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 715 of 4107 distance constraints, 1932 of 10669 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 715 constraints: 3 unchanged, 712 combined, 0 deleted. - candid: distance select "*, *" 4107 of 4107 distance constraints, 12593 of 12593 assignments selected. - candid: distance multiple 984 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 3123 upper limits, 10478 assignments. - candid: caltab Distance constraints: -2.99 A: 144 4.6% 3.00-3.99 A: 1449 46.4% 4.00-4.99 A: 1248 40.0% 5.00-5.99 A: 282 9.0% 6.00- A: 0 0.0% All: 3123 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, 3123 upper limits, 10478 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 35587). Structure annealed in 72 s, f = 205.265. Structure annealed in 72 s, f = 207.255. Structure annealed in 70 s, f = 169.809. Structure annealed in 72 s, f = 243.736. Structure annealed in 73 s, f = 195.078. Structure annealed in 73 s, f = 170.773. Structure annealed in 74 s, f = 213.219. Structure annealed in 77 s, f = 215.750. Structure annealed in 73 s, f = 175.840. Structure annealed in 73 s, f = 164.271. Structure annealed in 73 s, f = 190.042. Structure annealed in 73 s, f = 200.450. Structure annealed in 74 s, f = 199.984. Structure annealed in 74 s, f = 219.833. Structure annealed in 73 s, f = 236.305. Structure annealed in 73 s, f = 175.319. Structure annealed in 74 s, f = 180.627. Structure annealed in 73 s, f = 183.229. Structure annealed in 74 s, f = 182.396. Structure annealed in 74 s, f = 181.796. Structure annealed in 71 s, f = 177.823. Structure annealed in 72 s, f = 240.347. Structure annealed in 72 s, f = 225.269. Structure annealed in 72 s, f = 199.639. Structure annealed in 73 s, f = 170.198. Structure annealed in 73 s, f = 174.302. Structure annealed in 73 s, f = 167.945. Structure annealed in 74 s, f = 211.357. Structure annealed in 73 s, f = 240.954. Structure annealed in 73 s, f = 179.527. Structure annealed in 72 s, f = 163.978. Structure annealed in 74 s, f = 184.608. Structure annealed in 74 s, f = 189.260. Structure annealed in 74 s, f = 222.022. Structure annealed in 74 s, f = 183.880. Structure annealed in 76 s, f = 206.402. Structure annealed in 74 s, f = 201.470. Structure annealed in 74 s, f = 190.965. Structure annealed in 74 s, f = 208.244. Structure annealed in 74 s, f = 185.432. Structure annealed in 71 s, f = 184.038. Structure annealed in 72 s, f = 191.229. Structure annealed in 73 s, f = 199.300. Structure annealed in 72 s, f = 198.452. Structure annealed in 73 s, f = 162.896. Structure annealed in 73 s, f = 171.237. Structure annealed in 73 s, f = 183.576. Structure annealed in 73 s, f = 172.814. Structure annealed in 74 s, f = 187.029. Structure annealed in 73 s, f = 210.972. Structure annealed in 74 s, f = 187.292. Structure annealed in 73 s, f = 185.488. Structure annealed in 73 s, f = 172.967. Structure annealed in 74 s, f = 212.714. Structure annealed in 74 s, f = 206.942. Structure annealed in 73 s, f = 240.540. Structure annealed in 74 s, f = 163.830. Structure annealed in 73 s, f = 210.770. Structure annealed in 73 s, f = 194.413. Structure annealed in 76 s, f = 191.743. Structure annealed in 71 s, f = 227.177. Structure annealed in 72 s, f = 257.099. Structure annealed in 72 s, f = 176.297. Structure annealed in 73 s, f = 175.856. Structure annealed in 73 s, f = 211.549. Structure annealed in 73 s, f = 174.860. Structure annealed in 73 s, f = 167.833. Structure annealed in 73 s, f = 230.024. Structure annealed in 73 s, f = 231.788. Structure annealed in 74 s, f = 223.628. Structure annealed in 73 s, f = 169.806. Structure annealed in 73 s, f = 196.398. Structure annealed in 73 s, f = 184.150. Structure annealed in 74 s, f = 172.737. Structure annealed in 74 s, f = 171.038. Structure annealed in 73 s, f = 177.869. Structure annealed in 74 s, f = 200.168. Structure annealed in 74 s, f = 222.278. Structure annealed in 73 s, f = 178.251. Structure annealed in 75 s, f = 212.898. Structure annealed in 70 s, f = 165.181. Structure annealed in 70 s, f = 239.055. Structure annealed in 71 s, f = 165.293. Structure annealed in 72 s, f = 179.447. Structure annealed in 73 s, f = 175.827. Structure annealed in 73 s, f = 200.115. Structure annealed in 73 s, f = 191.354. Structure annealed in 72 s, f = 183.531. Structure annealed in 72 s, f = 166.953. Structure annealed in 72 s, f = 177.989. Structure annealed in 74 s, f = 181.490. Structure annealed in 73 s, f = 178.508. Structure annealed in 73 s, f = 167.237. Structure annealed in 73 s, f = 178.856. Structure annealed in 74 s, f = 213.254. Structure annealed in 74 s, f = 174.917. Structure annealed in 74 s, f = 210.695. Structure annealed in 73 s, f = 249.412. Structure annealed in 74 s, f = 169.988. Structure annealed in 73 s, f = 208.807. 100 structures finished in 380 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 1 162.90 37 189.4 2.30 113 69.9 0.51 43 576.4 38.94 2 163.83 30 196.8 1.81 105 69.4 0.66 47 662.8 40.07 3 163.98 35 193.3 2.02 117 72.0 0.63 46 613.3 36.01 4 164.27 39 195.9 1.80 111 71.3 0.64 42 599.6 32.86 5 165.18 35 190.7 1.82 109 68.5 0.59 48 636.0 39.48 6 165.29 36 189.5 1.80 111 71.3 0.66 50 678.2 40.79 7 166.95 31 196.3 1.84 95 69.9 0.74 39 532.7 36.02 8 167.24 38 194.0 1.78 123 76.9 0.65 46 619.9 32.71 9 167.82 29 197.0 2.08 125 74.1 0.67 35 584.1 41.30 10 167.95 40 191.5 1.74 115 72.2 0.77 43 601.6 33.45 11 169.81 41 194.4 2.07 129 75.5 0.74 37 571.2 27.46 12 169.81 38 189.8 2.19 119 72.4 0.78 51 687.0 36.48 13 169.99 34 199.0 1.88 129 77.2 0.74 41 570.3 25.58 14 170.20 32 197.4 1.97 112 70.6 0.76 39 603.0 30.67 15 170.77 34 199.5 1.87 107 68.5 0.80 44 635.9 33.36 16 171.04 38 198.3 1.93 122 73.8 0.66 47 649.0 33.79 17 171.24 38 203.5 1.85 102 72.5 0.79 41 583.5 30.53 18 172.74 32 202.1 1.98 117 74.1 0.67 41 612.2 42.17 19 172.81 45 196.3 2.00 122 71.9 0.68 42 633.7 33.95 20 172.96 36 190.6 2.10 111 72.4 0.71 49 664.6 37.06 Ave 168.34 36 195.3 1.94 115 72.2 0.69 44 615.7 35.13 +/- 3.17 4 4.1 0.15 9 2.4 0.07 4 39.4 4.45 Min 162.90 29 189.4 1.74 95 68.5 0.51 35 532.7 25.58 Max 172.96 45 203.5 2.30 129 77.2 0.80 51 687.0 42.17 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, 3123 upper limits, 10478 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 : 688 with multiple volume contributions : 500 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 34 with assignment : 1259 with unique assignment : 764 with multiple assignment : 495 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 3.6 HN SER 79 3.0 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 : 1971 with multiple volume contributions : 1137 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 75 with assignment : 3438 with unique assignment : 2239 with multiple assignment : 1199 with reference assignment : 1018 with identical reference assignment : 712 with compatible reference assignment : 301 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 2.6 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 : 138 with multiple volume contributions : 124 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 8 with assignment : 273 with unique assignment : 154 with multiple assignment : 119 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 : 256 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 2020 of 7653 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, 5171 of 7653 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 462 of 7653 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.33E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 7653 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1958 of 7407 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.76E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1118 upper limits added, 8/31 at lower/upper bound, average 4.27 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 1118 upper limits, 1767 assignments. - candid: caltab Distance constraints: -2.99 A: 19 1.7% 3.00-3.99 A: 431 38.6% 4.00-4.99 A: 446 39.9% 5.00-5.99 A: 222 19.9% 6.00- A: 0 0.0% All: 1118 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 5016 of 7407 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.05E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2929 upper limits added, 40/17 at lower/upper bound, average 3.83 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 2929 upper limits, 4285 assignments. - candid: caltab Distance constraints: -2.99 A: 326 11.1% 3.00-3.99 A: 1447 49.4% 4.00-4.99 A: 1016 34.7% 5.00-5.99 A: 140 4.8% 6.00- A: 0 0.0% All: 2929 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 433 of 7407 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.38E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 241 upper limits added, 0/3 at lower/upper bound, average 4.45 A. - candid: write upl c13ar-cycle3.upl Distance constraint file "c13ar-cycle3.upl" written, 241 upper limits, 393 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.1% 3.00-3.99 A: 46 19.1% 4.00-4.99 A: 143 59.3% 5.00-5.99 A: 47 19.5% 6.00- A: 0 0.0% All: 241 100.0% - candid: distance delete 393 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 1118 upper limits, 1767 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 2929 upper limits, 4285 assignments. - candid: distance unique 732 duplicate distance constraints deleted. - candid: read upl c13ar-cycle3.upl append Distance constraint file "c13ar-cycle3.upl" read, 241 upper limits, 393 assignments. - candid: distance unique 43 duplicate distance constraints deleted. - candid: distance multiple 742 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 2771 upper limits, 4619 assignments. - candid: caltab Distance constraints: -2.99 A: 154 5.6% 3.00-3.99 A: 1114 40.2% 4.00-4.99 A: 1168 42.2% 5.00-5.99 A: 335 12.1% 6.00- A: 0 0.0% All: 2771 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, 2771 upper limits, 4619 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 35587). Structure annealed in 46 s, f = 188.859. Structure annealed in 46 s, f = 178.320. Structure annealed in 45 s, f = 184.342. Structure annealed in 46 s, f = 172.409. Structure annealed in 47 s, f = 174.668. Structure annealed in 47 s, f = 182.608. Structure annealed in 46 s, f = 194.515. Structure annealed in 47 s, f = 175.529. Structure annealed in 46 s, f = 178.684. Structure annealed in 47 s, f = 180.159. Structure annealed in 46 s, f = 199.587. Structure annealed in 47 s, f = 176.957. Structure annealed in 46 s, f = 165.879. Structure annealed in 46 s, f = 185.387. Structure annealed in 47 s, f = 176.251. Structure annealed in 46 s, f = 181.220. Structure annealed in 47 s, f = 182.665. Structure annealed in 46 s, f = 173.380. Structure annealed in 47 s, f = 182.757. Structure annealed in 47 s, f = 181.929. Structure annealed in 46 s, f = 171.293. Structure annealed in 46 s, f = 166.765. Structure annealed in 46 s, f = 171.780. Structure annealed in 45 s, f = 167.623. Structure annealed in 47 s, f = 176.177. Structure annealed in 47 s, f = 188.733. Structure annealed in 47 s, f = 193.037. Structure annealed in 47 s, f = 180.534. Structure annealed in 47 s, f = 187.237. Structure annealed in 46 s, f = 172.504. Structure annealed in 47 s, f = 214.411. Structure annealed in 47 s, f = 180.777. Structure annealed in 47 s, f = 177.620. Structure annealed in 46 s, f = 192.789. Structure annealed in 46 s, f = 171.172. Structure annealed in 47 s, f = 200.675. Structure annealed in 47 s, f = 181.604. Structure annealed in 46 s, f = 200.710. Structure annealed in 47 s, f = 173.745. Structure annealed in 47 s, f = 180.131. Structure annealed in 46 s, f = 178.035. Structure annealed in 46 s, f = 190.838. Structure annealed in 45 s, f = 172.310. Structure annealed in 45 s, f = 181.943. Structure annealed in 46 s, f = 188.171. Structure annealed in 46 s, f = 184.314. Structure annealed in 46 s, f = 186.949. Structure annealed in 47 s, f = 176.091. Structure annealed in 47 s, f = 192.683. Structure annealed in 47 s, f = 177.209. Structure annealed in 46 s, f = 193.925. Structure annealed in 47 s, f = 176.789. Structure annealed in 47 s, f = 182.024. Structure annealed in 47 s, f = 194.135. Structure annealed in 47 s, f = 191.787. Structure annealed in 47 s, f = 187.357. Structure annealed in 46 s, f = 193.551. Structure annealed in 47 s, f = 205.665. Structure annealed in 47 s, f = 179.102. Structure annealed in 47 s, f = 181.907. Structure annealed in 46 s, f = 189.138. Structure annealed in 45 s, f = 176.978. Structure annealed in 46 s, f = 193.676. Structure annealed in 46 s, f = 183.817. Structure annealed in 46 s, f = 178.064. Structure annealed in 46 s, f = 166.251. Structure annealed in 47 s, f = 182.121. Structure annealed in 47 s, f = 181.063. Structure annealed in 47 s, f = 170.654. Structure annealed in 46 s, f = 188.052. Structure annealed in 47 s, f = 170.577. Structure annealed in 47 s, f = 188.047. Structure annealed in 47 s, f = 180.432. Structure annealed in 46 s, f = 178.958. Structure annealed in 47 s, f = 187.798. Structure annealed in 46 s, f = 189.451. Structure annealed in 47 s, f = 186.249. Structure annealed in 46 s, f = 178.789. Structure annealed in 47 s, f = 180.330. Structure annealed in 47 s, f = 172.200. Structure annealed in 46 s, f = 188.846. Structure annealed in 46 s, f = 187.976. Structure annealed in 46 s, f = 179.756. Structure annealed in 46 s, f = 190.097. Structure annealed in 47 s, f = 178.392. Structure annealed in 46 s, f = 200.036. Structure annealed in 47 s, f = 177.308. Structure annealed in 47 s, f = 168.604. Structure annealed in 47 s, f = 203.390. Structure annealed in 47 s, f = 185.875. Structure annealed in 47 s, f = 183.382. Structure annealed in 47 s, f = 181.599. Structure annealed in 46 s, f = 183.493. Structure annealed in 47 s, f = 173.551. Structure annealed in 47 s, f = 189.121. Structure annealed in 47 s, f = 181.666. Structure annealed in 46 s, f = 172.806. Structure annealed in 47 s, f = 192.718. Structure annealed in 46 s, f = 185.232. Structure annealed in 47 s, f = 190.850. 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 1 165.88 106 211.3 1.89 113 68.1 0.69 36 526.5 27.22 2 166.25 117 213.4 1.67 111 63.9 0.69 35 491.3 24.90 3 166.77 101 213.9 1.71 116 71.1 0.64 40 524.9 24.58 4 167.62 116 221.2 1.49 106 70.7 0.68 38 522.4 28.55 5 168.60 106 212.0 1.69 108 71.0 0.73 42 578.5 29.89 6 170.58 117 220.3 1.54 108 69.7 0.61 43 542.7 28.37 7 170.65 120 221.4 1.65 104 67.9 0.71 38 577.5 28.55 8 171.17 111 217.7 1.55 122 75.5 0.69 44 571.0 37.53 9 171.29 109 214.8 1.90 121 74.0 0.73 38 528.5 31.46 10 171.78 117 216.7 1.44 133 75.8 0.72 39 605.3 29.59 11 172.20 117 217.2 1.86 105 68.4 0.71 45 597.0 26.64 12 172.31 111 221.9 1.72 121 71.7 0.63 46 572.6 27.04 13 172.41 113 211.4 1.59 119 72.1 0.71 43 561.0 26.95 14 172.50 119 220.5 1.61 104 68.6 0.69 45 584.1 24.82 15 172.80 106 214.0 1.80 101 69.5 0.78 44 591.9 29.35 16 173.38 117 220.0 1.60 113 70.6 0.73 36 551.0 27.54 17 173.55 124 220.1 1.63 115 67.9 0.69 37 528.8 32.44 18 173.74 119 223.1 1.74 118 70.5 0.66 33 508.4 26.68 19 174.67 112 219.4 1.58 114 72.4 0.64 39 530.2 27.36 20 175.53 115 223.0 1.69 117 69.7 0.65 40 546.1 31.09 Ave 171.18 114 217.7 1.67 113 70.5 0.69 40 552.0 28.53 +/- 2.72 6 3.9 0.12 8 2.7 0.04 4 31.0 2.94 Min 165.88 101 211.3 1.44 101 63.9 0.61 33 491.3 24.58 Max 175.53 124 223.1 1.90 133 75.8 0.78 46 605.3 37.53 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, 2771 upper limits, 4619 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 : 720 with multiple volume contributions : 468 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 35 with assignment : 1258 with unique assignment : 794 with multiple assignment : 464 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 : 1159 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 3.0 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 : 2109 with multiple volume contributions : 999 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 74 with assignment : 3439 with unique assignment : 2372 with multiple assignment : 1067 with reference assignment : 1018 with identical reference assignment : 734 with compatible reference assignment : 278 with incompatible reference assignment : 6 with additional reference assignment : 0 with additional assignment : 2421 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 : 156 with multiple volume contributions : 106 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 9 with assignment : 272 with unique assignment : 170 with multiple assignment : 102 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, 1926 of 7251 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.55E+06 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4904 of 7251 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.12E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 421 of 7251 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.48E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 7251 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1855 of 6991 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.01E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1094 upper limits added, 8/21 at lower/upper bound, average 4.20 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 1094 upper limits, 1640 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.1% 3.00-3.99 A: 451 41.2% 4.00-4.99 A: 448 41.0% 5.00-5.99 A: 172 15.7% 6.00- A: 0 0.0% All: 1094 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4742 of 6991 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.13E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2868 upper limits added, 49/11 at lower/upper bound, average 3.74 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 2868 upper limits, 3950 assignments. - candid: caltab Distance constraints: -2.99 A: 391 13.6% 3.00-3.99 A: 1480 51.6% 4.00-4.99 A: 917 32.0% 5.00-5.99 A: 80 2.8% 6.00- A: 0 0.0% All: 2868 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 394 of 6991 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 225 upper limits added, 1/0 at lower/upper bound, average 4.16 A. - candid: write upl c13ar-cycle4.upl Distance constraint file "c13ar-cycle4.upl" written, 225 upper limits, 338 assignments. - candid: caltab Distance constraints: -2.99 A: 6 2.7% 3.00-3.99 A: 69 30.7% 4.00-4.99 A: 142 63.1% 5.00-5.99 A: 8 3.6% 6.00- A: 0 0.0% All: 225 100.0% - candid: distance delete 338 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 1094 upper limits, 1640 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 2868 upper limits, 3950 assignments. - candid: distance unique 789 duplicate distance constraints deleted. - candid: read upl c13ar-cycle4.upl append Distance constraint file "c13ar-cycle4.upl" read, 225 upper limits, 338 assignments. - candid: distance unique 48 duplicate distance constraints deleted. - candid: distance multiple 703 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 2647 upper limits, 4103 assignments. - candid: caltab Distance constraints: -2.99 A: 194 7.3% 3.00-3.99 A: 1143 43.2% 4.00-4.99 A: 1098 41.5% 5.00-5.99 A: 212 8.0% 6.00- A: 0 0.0% All: 2647 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, 2647 upper limits, 4103 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 35587). Structure annealed in 43 s, f = 109.435. Structure annealed in 43 s, f = 133.997. Structure annealed in 42 s, f = 106.526. Structure annealed in 42 s, f = 114.335. Structure annealed in 43 s, f = 117.835. Structure annealed in 43 s, f = 155.058. Structure annealed in 44 s, f = 115.180. Structure annealed in 44 s, f = 129.373. Structure annealed in 44 s, f = 114.775. Structure annealed in 44 s, f = 116.550. Structure annealed in 43 s, f = 117.173. Structure annealed in 44 s, f = 114.650. Structure annealed in 44 s, f = 135.133. Structure annealed in 44 s, f = 114.367. Structure annealed in 44 s, f = 114.733. Structure annealed in 44 s, f = 118.775. Structure annealed in 44 s, f = 124.976. Structure annealed in 44 s, f = 138.954. Structure annealed in 44 s, f = 110.477. Structure annealed in 43 s, f = 112.002. Structure annealed in 43 s, f = 112.856. Structure annealed in 43 s, f = 115.549. Structure annealed in 43 s, f = 110.855. Structure annealed in 43 s, f = 108.870. Structure annealed in 43 s, f = 112.368. Structure annealed in 43 s, f = 115.253. Structure annealed in 44 s, f = 115.744. Structure annealed in 44 s, f = 110.497. Structure annealed in 43 s, f = 106.954. Structure annealed in 44 s, f = 132.248. Structure annealed in 44 s, f = 125.421. Structure annealed in 43 s, f = 114.333. Structure annealed in 44 s, f = 119.174. Structure annealed in 44 s, f = 150.834. Structure annealed in 44 s, f = 116.263. Structure annealed in 43 s, f = 111.175. Structure annealed in 44 s, f = 125.344. Structure annealed in 44 s, f = 127.448. Structure annealed in 43 s, f = 115.620. Structure annealed in 43 s, f = 111.474. Structure annealed in 43 s, f = 109.358. Structure annealed in 43 s, f = 112.656. Structure annealed in 43 s, f = 105.966. Structure annealed in 43 s, f = 138.363. Structure annealed in 44 s, f = 133.400. Structure annealed in 43 s, f = 108.641. Structure annealed in 44 s, f = 115.554. Structure annealed in 44 s, f = 109.162. Structure annealed in 43 s, f = 109.410. Structure annealed in 44 s, f = 136.563. Structure annealed in 44 s, f = 120.416. Structure annealed in 44 s, f = 120.927. Structure annealed in 44 s, f = 110.510. Structure annealed in 43 s, f = 128.156. Structure annealed in 44 s, f = 127.017. Structure annealed in 44 s, f = 113.655. Structure annealed in 44 s, f = 121.671. Structure annealed in 44 s, f = 117.129. Structure annealed in 44 s, f = 131.439. Structure annealed in 44 s, f = 114.734. Structure annealed in 43 s, f = 109.394. Structure annealed in 43 s, f = 122.066. Structure annealed in 43 s, f = 110.992. Structure annealed in 43 s, f = 127.736. Structure annealed in 44 s, f = 125.446. Structure annealed in 43 s, f = 123.922. Structure annealed in 44 s, f = 102.337. Structure annealed in 44 s, f = 107.960. Structure annealed in 43 s, f = 108.857. Structure annealed in 44 s, f = 108.371. Structure annealed in 44 s, f = 114.534. Structure annealed in 44 s, f = 110.390. Structure annealed in 44 s, f = 112.548. Structure annealed in 44 s, f = 127.278. Structure annealed in 43 s, f = 120.678. Structure annealed in 44 s, f = 143.976. Structure annealed in 44 s, f = 128.907. Structure annealed in 44 s, f = 112.634. Structure annealed in 43 s, f = 106.143. Structure annealed in 44 s, f = 110.300. Structure annealed in 42 s, f = 110.675. Structure annealed in 42 s, f = 113.389. Structure annealed in 43 s, f = 119.200. Structure annealed in 43 s, f = 110.472. Structure annealed in 44 s, f = 113.745. Structure annealed in 43 s, f = 119.781. Structure annealed in 44 s, f = 112.902. Structure annealed in 43 s, f = 112.371. Structure annealed in 43 s, f = 102.444. Structure annealed in 44 s, f = 114.514. Structure annealed in 44 s, f = 119.365. Structure annealed in 44 s, f = 120.861. Structure annealed in 44 s, f = 119.205. Structure annealed in 44 s, f = 131.625. Structure annealed in 44 s, f = 120.245. Structure annealed in 44 s, f = 124.222. Structure annealed in 43 s, f = 105.138. Structure annealed in 43 s, f = 115.901. Structure annealed in 43 s, f = 112.706. Structure annealed in 43 s, f = 115.784. 100 structures finished in 227 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 1 102.33 254 173.7 1.30 73 51.8 0.56 30 383.7 20.00 2 102.44 248 174.4 1.23 85 54.0 0.57 29 405.7 23.15 3 105.14 261 176.2 1.07 86 55.5 0.58 25 398.5 18.04 4 105.97 250 175.0 1.29 84 54.3 0.53 24 395.6 21.52 5 106.14 251 178.7 1.38 73 52.2 0.48 29 380.8 19.24 6 106.53 243 176.1 1.33 82 53.5 0.54 31 393.4 22.66 7 106.95 257 179.9 1.27 81 52.8 0.47 33 401.3 18.96 8 107.96 249 177.4 1.75 81 54.7 0.55 31 408.8 22.81 9 108.37 265 180.2 1.19 81 53.2 0.59 31 400.2 21.38 10 108.64 248 179.4 1.31 90 56.0 0.60 27 393.6 22.35 11 108.86 247 178.4 1.18 91 56.6 0.51 30 409.6 20.83 12 108.87 237 174.6 1.16 87 58.1 0.51 34 416.2 21.14 13 109.16 233 175.1 1.12 92 57.0 0.53 31 389.5 25.04 14 109.36 260 180.0 1.18 95 58.1 0.52 31 411.3 21.58 15 109.36 250 178.1 1.32 86 55.9 0.54 30 416.7 20.44 16 109.41 265 180.7 1.35 85 57.3 0.55 23 381.8 20.52 17 109.43 251 178.7 1.20 87 56.7 0.58 35 462.7 20.77 18 110.30 255 179.2 1.24 84 55.8 0.59 30 413.6 20.68 19 110.39 246 180.3 1.33 74 53.9 0.55 30 400.1 19.96 20 110.47 249 180.6 1.42 75 52.8 0.50 33 408.3 20.39 Ave 107.80 251 177.8 1.28 84 55.0 0.54 30 403.6 21.07 +/- 2.34 8 2.3 0.14 6 1.9 0.04 3 17.3 1.56 Min 102.33 233 173.7 1.07 73 51.8 0.47 23 380.8 18.04 Max 110.47 265 180.7 1.75 95 58.1 0.60 35 462.7 25.04 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, 2647 upper limits, 4103 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 : 819 with multiple volume contributions : 369 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 36 with assignment : 1257 with unique assignment : 892 with multiple assignment : 365 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 3.0 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 : 2286 with multiple volume contributions : 822 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 74 with assignment : 3439 with unique assignment : 2544 with multiple assignment : 895 with reference assignment : 1018 with identical reference assignment : 761 with compatible reference assignment : 251 with incompatible reference assignment : 6 with additional reference assignment : 0 with additional assignment : 2421 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 : 171 with multiple volume contributions : 91 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 9 with assignment : 272 with unique assignment : 184 with multiple assignment : 88 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, 1752 of 6762 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, 4608 of 6762 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.49E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 402 of 6762 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.37E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 6762 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1700 of 6548 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.89E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1086 upper limits added, 8/65 at lower/upper bound, average 4.35 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 1086 upper limits, 1477 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.5% 3.00-3.99 A: 367 33.8% 4.00-4.99 A: 448 41.3% 5.00-5.99 A: 255 23.5% 6.00- A: 0 0.0% All: 1086 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4470 of 6548 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" 2832 upper limits added, 39/17 at lower/upper bound, average 3.85 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 2832 upper limits, 3642 assignments. - candid: caltab Distance constraints: -2.99 A: 310 10.9% 3.00-3.99 A: 1372 48.4% 4.00-4.99 A: 999 35.3% 5.00-5.99 A: 151 5.3% 6.00- A: 0 0.0% All: 2832 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 378 of 6548 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.26E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 226 upper limits added, 0/1 at lower/upper bound, average 4.37 A. - candid: write upl c13ar-cycle5.upl Distance constraint file "c13ar-cycle5.upl" written, 226 upper limits, 323 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.2% 3.00-3.99 A: 50 22.1% 4.00-4.99 A: 138 61.1% 5.00-5.99 A: 33 14.6% 6.00- A: 0 0.0% All: 226 100.0% - candid: distance delete 323 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 1086 upper limits, 1477 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 2832 upper limits, 3642 assignments. - candid: distance unique 849 duplicate distance constraints deleted. - candid: read upl c13ar-cycle5.upl append Distance constraint file "c13ar-cycle5.upl" read, 226 upper limits, 323 assignments. - candid: distance unique 62 duplicate distance constraints deleted. - candid: distance multiple 715 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 2518 upper limits, 3577 assignments. - candid: caltab Distance constraints: -2.99 A: 136 5.4% 3.00-3.99 A: 968 38.4% 4.00-4.99 A: 1069 42.5% 5.00-5.99 A: 345 13.7% 6.00- A: 0 0.0% All: 2518 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, 2518 upper limits, 3577 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 35587). Structure annealed in 39 s, f = 58.5542. Structure annealed in 39 s, f = 51.3279. Structure annealed in 39 s, f = 58.2128. Structure annealed in 39 s, f = 56.0088. Structure annealed in 40 s, f = 65.5852. Structure annealed in 40 s, f = 67.9049. Structure annealed in 40 s, f = 53.9220. Structure annealed in 40 s, f = 64.5658. Structure annealed in 40 s, f = 51.1172. Structure annealed in 41 s, f = 56.6008. Structure annealed in 40 s, f = 54.7910. Structure annealed in 40 s, f = 56.9352. Structure annealed in 40 s, f = 60.7287. Structure annealed in 40 s, f = 57.1549. Structure annealed in 40 s, f = 51.2377. Structure annealed in 39 s, f = 56.4082. Structure annealed in 40 s, f = 55.5650. Structure annealed in 40 s, f = 63.4078. Structure annealed in 40 s, f = 57.5534. Structure annealed in 39 s, f = 57.8625. Structure annealed in 39 s, f = 58.1777. Structure annealed in 39 s, f = 53.0019. Structure annealed in 39 s, f = 80.1416. Structure annealed in 39 s, f = 52.2925. Structure annealed in 39 s, f = 65.1157. Structure annealed in 39 s, f = 52.7106. Structure annealed in 40 s, f = 75.5548. Structure annealed in 41 s, f = 51.7270. Structure annealed in 40 s, f = 58.0408. Structure annealed in 40 s, f = 73.0128. Structure annealed in 40 s, f = 57.4108. Structure annealed in 40 s, f = 52.6020. Structure annealed in 40 s, f = 69.8859. Structure annealed in 40 s, f = 53.5176. Structure annealed in 40 s, f = 54.2771. Structure annealed in 39 s, f = 73.5532. Structure annealed in 40 s, f = 52.7247. Structure annealed in 40 s, f = 60.0903. Structure annealed in 39 s, f = 60.4765. Structure annealed in 40 s, f = 59.0954. Structure annealed in 39 s, f = 60.8426. Structure annealed in 39 s, f = 63.5046. Structure annealed in 39 s, f = 54.7487. Structure annealed in 39 s, f = 62.8403. Structure annealed in 39 s, f = 59.6323. Structure annealed in 40 s, f = 50.2372. Structure annealed in 40 s, f = 53.0756. Structure annealed in 40 s, f = 61.1786. Structure annealed in 41 s, f = 61.5775. Structure annealed in 40 s, f = 53.7556. Structure annealed in 40 s, f = 62.6718. Structure annealed in 39 s, f = 49.0819. Structure annealed in 40 s, f = 57.7049. Structure annealed in 40 s, f = 56.4036. Structure annealed in 40 s, f = 71.9834. Structure annealed in 40 s, f = 59.1833. Structure annealed in 39 s, f = 58.1110. Structure annealed in 39 s, f = 59.1283. Structure annealed in 40 s, f = 49.2670. Structure annealed in 39 s, f = 47.8201. Structure annealed in 39 s, f = 50.6927. Structure annealed in 38 s, f = 53.3776. Structure annealed in 38 s, f = 70.5337. Structure annealed in 39 s, f = 55.9832. Structure annealed in 39 s, f = 54.2342. Structure annealed in 40 s, f = 47.5304. Structure annealed in 40 s, f = 56.3890. Structure annealed in 40 s, f = 59.4731. Structure annealed in 40 s, f = 58.4952. Structure annealed in 40 s, f = 55.7597. Structure annealed in 40 s, f = 69.3737. Structure annealed in 40 s, f = 50.9607. Structure annealed in 40 s, f = 54.8419. Structure annealed in 40 s, f = 49.1469. Structure annealed in 39 s, f = 53.1091. Structure annealed in 40 s, f = 60.4240. Structure annealed in 39 s, f = 55.4238. Structure annealed in 40 s, f = 59.9285. Structure annealed in 40 s, f = 70.3191. Structure annealed in 40 s, f = 64.0929. Structure annealed in 39 s, f = 64.9386. Structure annealed in 39 s, f = 62.7973. Structure annealed in 39 s, f = 50.8857. Structure annealed in 39 s, f = 69.3364. Structure annealed in 40 s, f = 52.4897. Structure annealed in 39 s, f = 63.8720. Structure annealed in 40 s, f = 52.7163. Structure annealed in 40 s, f = 63.8399. Structure annealed in 39 s, f = 55.5138. Structure annealed in 40 s, f = 57.3967. Structure annealed in 40 s, f = 79.7606. Structure annealed in 40 s, f = 53.0135. Structure annealed in 40 s, f = 53.2800. Structure annealed in 40 s, f = 58.6032. Structure annealed in 39 s, f = 55.2755. Structure annealed in 40 s, f = 55.3270. Structure annealed in 40 s, f = 62.6145. Structure annealed in 39 s, f = 59.6076. Structure annealed in 40 s, f = 60.9135. Structure annealed in 40 s, f = 55.5934. 100 structures finished in 207 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 47.53 324 95.7 1.03 47 36.4 0.41 26 359.7 18.73 2 47.82 311 95.6 0.80 41 36.9 0.44 23 334.3 18.62 3 49.08 324 97.7 0.81 45 38.2 0.45 24 348.4 19.82 4 49.15 316 97.5 0.79 42 37.9 0.39 27 355.0 18.63 5 49.27 311 96.1 1.37 43 37.2 0.40 30 379.3 19.39 6 50.24 322 99.3 0.93 47 39.0 0.41 27 333.3 19.45 7 50.69 313 97.0 1.04 41 37.3 0.50 27 373.8 18.73 8 50.89 324 98.1 1.09 49 37.9 0.45 25 349.5 18.20 9 50.96 325 98.2 0.99 44 38.2 0.56 31 377.1 19.46 10 51.12 321 99.3 1.18 50 37.4 0.45 26 344.5 19.10 11 51.24 338 99.7 1.06 48 38.0 0.41 28 369.5 18.27 12 51.33 329 101.2 0.86 52 40.7 0.46 30 348.9 17.83 13 51.73 309 98.5 1.35 46 39.1 0.45 25 350.8 18.66 14 52.29 320 98.7 1.05 52 39.3 0.49 32 378.6 21.79 15 52.49 344 105.7 0.86 43 37.1 0.41 25 350.0 18.13 16 52.60 330 104.1 0.85 45 39.2 0.45 24 331.6 19.33 17 52.71 326 100.7 1.09 52 40.5 0.47 27 389.3 19.87 18 52.72 334 102.6 1.03 47 36.9 0.46 30 354.9 17.76 19 52.72 333 100.4 0.85 50 39.8 0.64 27 379.3 19.05 20 53.00 333 101.8 0.81 53 41.8 0.45 27 354.3 18.82 Ave 50.98 324 99.4 0.99 47 38.4 0.46 27 358.1 18.98 +/- 1.63 9 2.6 0.17 4 1.4 0.06 2 16.6 0.87 Min 47.53 309 95.6 0.79 41 36.4 0.39 23 331.6 17.76 Max 53.00 344 105.7 1.37 53 41.8 0.64 32 389.3 21.79 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, 2518 upper limits, 3577 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 : 896 with multiple volume contributions : 292 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 39 with assignment : 1254 with unique assignment : 964 with multiple assignment : 290 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 : 1155 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 2.9 HN GLN 82 2.9 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 : 2450 with multiple volume contributions : 658 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 71 with assignment : 3442 with unique assignment : 2707 with multiple assignment : 735 with reference assignment : 1018 with identical reference assignment : 797 with compatible reference assignment : 214 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 2.9 HN GLU- 114 2.6 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 : 192 with multiple volume contributions : 70 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 9 with assignment : 272 with unique assignment : 205 with multiple assignment : 67 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, 1639 of 6381 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.60E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4373 of 6381 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.41E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 369 of 6381 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.33E+08 set for 1720 atoms. - candid: peaks unassign ** Assignment of 6381 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1597 of 6215 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.43E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1086 upper limits added, 1/161 at lower/upper bound, average 4.57 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 1086 upper limits, 1374 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.2% 3.00-3.99 A: 248 22.8% 4.00-4.99 A: 452 41.6% 5.00-5.99 A: 373 34.3% 6.00- A: 0 0.0% All: 1086 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4270 of 6215 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" 2884 upper limits added, 9/126 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 2884 upper limits, 3494 assignments. - candid: caltab Distance constraints: -2.99 A: 145 5.0% 3.00-3.99 A: 1063 36.9% 4.00-4.99 A: 1201 41.6% 5.00-5.99 A: 475 16.5% 6.00- A: 0 0.0% All: 2884 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 348 of 6215 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.95E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 228 upper limits added, 0/32 at lower/upper bound, average 4.78 A. - candid: write upl c13ar-cycle6.upl Distance constraint file "c13ar-cycle6.upl" written, 228 upper limits, 295 assignments. - candid: caltab Distance constraints: -2.99 A: 3 1.3% 3.00-3.99 A: 24 10.5% 4.00-4.99 A: 103 45.2% 5.00-5.99 A: 98 43.0% 6.00- A: 0 0.0% All: 228 100.0% - candid: distance delete 295 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 1086 upper limits, 1374 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 2884 upper limits, 3494 assignments. - candid: distance unique 953 duplicate distance constraints deleted. - candid: read upl c13ar-cycle6.upl append Distance constraint file "c13ar-cycle6.upl" read, 228 upper limits, 295 assignments. - candid: distance unique 72 duplicate distance constraints deleted. - candid: distance multiple 766 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 2407 upper limits, 3185 assignments. - candid: caltab Distance constraints: -2.99 A: 50 2.1% 3.00-3.99 A: 643 26.7% 4.00-4.99 A: 1014 42.1% 5.00-5.99 A: 700 29.1% 6.00- A: 0 0.0% All: 2407 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, 2407 upper limits, 3185 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 35587). Structure annealed in 35 s, f = 20.3651. Structure annealed in 35 s, f = 26.3632. Structure annealed in 35 s, f = 19.9659. Structure annealed in 35 s, f = 19.2460. Structure annealed in 36 s, f = 22.9733. Structure annealed in 36 s, f = 27.3890. Structure annealed in 37 s, f = 21.5167. Structure annealed in 37 s, f = 22.8272. Structure annealed in 37 s, f = 19.2690. Structure annealed in 37 s, f = 21.2410. Structure annealed in 36 s, f = 23.8945. Structure annealed in 36 s, f = 29.0956. Structure annealed in 37 s, f = 20.5522. Structure annealed in 37 s, f = 24.1037. Structure annealed in 36 s, f = 29.2048. Structure annealed in 37 s, f = 20.3336. Structure annealed in 36 s, f = 19.6573. Structure annealed in 37 s, f = 21.9487. Structure annealed in 37 s, f = 22.9114. Structure annealed in 37 s, f = 25.3704. Structure annealed in 35 s, f = 22.6011. Structure annealed in 35 s, f = 19.8307. Structure annealed in 36 s, f = 21.9137. Structure annealed in 35 s, f = 17.4914. Structure annealed in 36 s, f = 27.4517. Structure annealed in 37 s, f = 22.7534. Structure annealed in 37 s, f = 23.6832. Structure annealed in 36 s, f = 23.0904. Structure annealed in 37 s, f = 21.2480. Structure annealed in 36 s, f = 22.9200. Structure annealed in 37 s, f = 22.0317. Structure annealed in 36 s, f = 23.9711. Structure annealed in 37 s, f = 19.4604. Structure annealed in 37 s, f = 22.6817. Structure annealed in 36 s, f = 34.2178. Structure annealed in 36 s, f = 23.2270. Structure annealed in 37 s, f = 19.7200. Structure annealed in 36 s, f = 19.3788. Structure annealed in 37 s, f = 17.8385. Structure annealed in 37 s, f = 27.0978. Structure annealed in 35 s, f = 23.1514. Structure annealed in 36 s, f = 19.8904. Structure annealed in 35 s, f = 22.6848. Structure annealed in 35 s, f = 26.8448. Structure annealed in 36 s, f = 25.9784. Structure annealed in 36 s, f = 18.3122. Structure annealed in 37 s, f = 23.1366. Structure annealed in 37 s, f = 21.8652. Structure annealed in 36 s, f = 18.8748. Structure annealed in 36 s, f = 24.9751. Structure annealed in 36 s, f = 21.7699. Structure annealed in 36 s, f = 19.7401. Structure annealed in 36 s, f = 20.7676. Structure annealed in 36 s, f = 22.2380. Structure annealed in 36 s, f = 19.7675. Structure annealed in 36 s, f = 24.8527. Structure annealed in 36 s, f = 26.7242. Structure annealed in 36 s, f = 28.7466. Structure annealed in 37 s, f = 22.7485. Structure annealed in 36 s, f = 19.8235. Structure annealed in 35 s, f = 19.7854. Structure annealed in 35 s, f = 19.8284. Structure annealed in 35 s, f = 30.0647. Structure annealed in 36 s, f = 23.5502. Structure annealed in 36 s, f = 21.5920. Structure annealed in 36 s, f = 20.5805. Structure annealed in 37 s, f = 24.7307. Structure annealed in 36 s, f = 22.2085. Structure annealed in 36 s, f = 19.0452. Structure annealed in 36 s, f = 22.9190. Structure annealed in 37 s, f = 29.4800. Structure annealed in 37 s, f = 23.0260. Structure annealed in 36 s, f = 24.8482. Structure annealed in 36 s, f = 25.4768. Structure annealed in 36 s, f = 34.9390. Structure annealed in 36 s, f = 21.3594. Structure annealed in 37 s, f = 21.9700. Structure annealed in 36 s, f = 25.1394. Structure annealed in 36 s, f = 22.2852. Structure annealed in 37 s, f = 24.9362. Structure annealed in 35 s, f = 25.4237. Structure annealed in 35 s, f = 19.5016. Structure annealed in 35 s, f = 19.0209. Structure annealed in 36 s, f = 20.3949. Structure annealed in 36 s, f = 20.8481. Structure annealed in 36 s, f = 20.1537. Structure annealed in 36 s, f = 22.6373. Structure annealed in 36 s, f = 19.9367. Structure annealed in 37 s, f = 18.9569. Structure annealed in 37 s, f = 27.0897. Structure annealed in 36 s, f = 23.4476. Structure annealed in 37 s, f = 27.0166. Structure annealed in 36 s, f = 19.2296. Structure annealed in 37 s, f = 21.3164. Structure annealed in 36 s, f = 25.5774. Structure annealed in 36 s, f = 24.4613. Structure annealed in 37 s, f = 32.3329. Structure annealed in 36 s, f = 20.4807. Structure annealed in 37 s, f = 39.8345. Structure annealed in 37 s, f = 21.3479. 100 structures finished in 192 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 17.49 138 37.7 0.60 17 21.6 0.48 15 243.3 18.66 2 17.84 129 36.2 0.56 18 23.7 0.44 17 255.3 17.65 3 18.31 151 39.5 0.62 15 22.2 0.32 17 268.3 18.56 4 18.87 151 40.3 0.58 13 22.8 0.49 16 235.7 18.65 5 18.96 148 41.3 0.60 17 21.1 0.49 16 242.5 19.92 6 19.02 142 39.1 0.65 15 23.0 0.47 16 247.4 18.29 7 19.05 134 38.4 0.77 16 21.0 0.37 16 249.0 19.24 8 19.23 137 38.6 0.60 21 24.9 0.41 20 267.7 19.18 9 19.25 144 39.8 0.70 16 23.4 0.48 19 253.6 19.01 10 19.27 143 38.8 0.53 21 24.9 0.42 19 279.8 19.81 11 19.38 158 40.2 0.76 18 22.6 0.33 15 255.2 19.24 12 19.45 161 42.9 0.61 23 21.7 0.35 19 262.7 18.45 13 19.50 150 40.2 0.62 24 24.5 0.33 17 256.6 18.39 14 19.66 150 42.4 0.64 19 22.1 0.36 13 234.6 19.41 15 19.72 151 43.2 0.58 17 21.5 0.44 13 239.1 19.81 16 19.74 156 42.2 0.67 18 24.5 0.37 15 239.5 19.98 17 19.77 143 40.5 0.80 19 22.6 0.35 19 257.1 19.96 18 19.79 162 41.5 0.79 21 22.2 0.40 14 260.4 20.02 19 19.82 155 39.8 0.58 20 24.4 0.42 16 246.3 19.35 20 19.83 148 40.8 0.69 16 23.9 0.37 15 254.0 18.20 Ave 19.20 148 40.2 0.65 18 22.9 0.40 16 252.4 19.09 +/- 0.64 9 1.7 0.08 3 1.3 0.06 2 11.5 0.69 Min 17.49 129 36.2 0.53 13 21.0 0.32 13 234.6 17.65 Max 19.83 162 43.2 0.80 24 24.9 0.49 20 279.8 20.02 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, 2407 upper limits, 3185 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 : 1182 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 1293 without assignment : 50 with assignment : 1243 with unique assignment : 1243 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 : 1144 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 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 : 96 with assignment : 3417 with unique assignment : 3417 with multiple assignment : 0 with reference assignment : 1018 with identical reference assignment : 998 with compatible reference assignment : 0 with incompatible reference assignment : 20 with additional reference assignment : 0 with additional assignment : 2399 Atoms with eliminated volume contribution > 2.5: HB3 LEU 73 2.6 HA PRO 75 2.6 HG3 LYS+ 80 2.5 QD1 LEU 96 3.0 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 : 260 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 281 without assignment : 13 with assignment : 268 with unique assignment : 268 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 : 251 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 2.80E+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 3.58E+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 2.02E+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, 1163 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 1.58E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1064 upper limits added, 0/191 at lower/upper bound, average 4.62 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 1064 upper limits, 1064 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.2% 3.00-3.99 A: 213 20.0% 4.00-4.99 A: 450 42.3% 5.00-5.99 A: 388 36.5% 6.00- A: 0 0.0% All: 1064 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, 3249 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 2.11E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2849 upper limits added, 6/182 at lower/upper bound, average 4.28 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 2849 upper limits, 2849 assignments. - candid: caltab Distance constraints: -2.99 A: 109 3.8% 3.00-3.99 A: 942 33.1% 4.00-4.99 A: 1233 43.3% 5.00-5.99 A: 565 19.8% 6.00- A: 0 0.0% All: 2849 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, 234 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 4.50E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 217 upper limits added, 0/35 at lower/upper bound, average 4.84 A. - candid: write upl c13ar-cycle7.upl Distance constraint file "c13ar-cycle7.upl" written, 217 upper limits, 217 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 20 9.2% 4.00-4.99 A: 95 43.8% 5.00-5.99 A: 101 46.5% 6.00- A: 0 0.0% All: 217 100.0% - candid: distance delete 217 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 1064 upper limits, 1064 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 2849 upper limits, 2849 assignments. - candid: distance unique 1249 duplicate distance constraints deleted. - candid: read upl c13ar-cycle7.upl append Distance constraint file "c13ar-cycle7.upl" read, 217 upper limits, 217 assignments. - candid: distance unique 109 duplicate distance constraints deleted. - candid: distance multiple 684 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 2088 upper limits, 2088 assignments. - candid: caltab Distance constraints: -2.99 A: 35 1.7% 3.00-3.99 A: 507 24.3% 4.00-4.99 A: 850 40.7% 5.00-5.99 A: 696 33.3% 6.00- A: 0 0.0% All: 2088 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, 2088 upper limits, 2088 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 35587). Structure annealed in 30 s, f = 24.6630. Structure annealed in 30 s, f = 30.1475. Structure annealed in 30 s, f = 20.0359. Structure annealed in 30 s, f = 24.2905. Structure annealed in 31 s, f = 25.2748. Structure annealed in 31 s, f = 27.0765. Structure annealed in 31 s, f = 39.3094. Structure annealed in 31 s, f = 33.5856. Structure annealed in 32 s, f = 23.1220. Structure annealed in 31 s, f = 18.3803. Structure annealed in 31 s, f = 31.5369. Structure annealed in 30 s, f = 20.7765. Structure annealed in 31 s, f = 16.5469. Structure annealed in 31 s, f = 22.9181. Structure annealed in 31 s, f = 20.6472. Structure annealed in 31 s, f = 32.8575. Structure annealed in 31 s, f = 16.5301. Structure annealed in 31 s, f = 20.2916. Structure annealed in 31 s, f = 21.4119. Structure annealed in 31 s, f = 27.0071. Structure annealed in 30 s, f = 38.2772. Structure annealed in 30 s, f = 24.3541. Structure annealed in 30 s, f = 21.1195. Structure annealed in 30 s, f = 34.5881. Structure annealed in 30 s, f = 21.7565. Structure annealed in 30 s, f = 19.5001. Structure annealed in 31 s, f = 21.7025. Structure annealed in 31 s, f = 20.3026. Structure annealed in 31 s, f = 30.4998. Structure annealed in 31 s, f = 18.4854. Structure annealed in 31 s, f = 21.9382. Structure annealed in 31 s, f = 16.5438. Structure annealed in 31 s, f = 38.5624. Structure annealed in 31 s, f = 23.4859. Structure annealed in 31 s, f = 19.9795. Structure annealed in 31 s, f = 17.7440. Structure annealed in 31 s, f = 20.4812. Structure annealed in 31 s, f = 23.6062. Structure annealed in 31 s, f = 25.3350. Structure annealed in 31 s, f = 30.0209. Structure annealed in 30 s, f = 17.6196. Structure annealed in 30 s, f = 44.4512. Structure annealed in 31 s, f = 88.1393. Structure annealed in 30 s, f = 18.9888. Structure annealed in 30 s, f = 30.9128. Structure annealed in 31 s, f = 36.2404. Structure annealed in 31 s, f = 19.9809. Structure annealed in 31 s, f = 27.0247. Structure annealed in 31 s, f = 24.2166. Structure annealed in 31 s, f = 32.3566. Structure annealed in 32 s, f = 43.3332. Structure annealed in 31 s, f = 25.0387. Structure annealed in 31 s, f = 21.7127. Structure annealed in 31 s, f = 24.6187. Structure annealed in 31 s, f = 17.7382. Structure annealed in 31 s, f = 29.1400. Structure annealed in 31 s, f = 21.1643. Structure annealed in 31 s, f = 22.5731. Structure annealed in 31 s, f = 34.1417. Structure annealed in 31 s, f = 22.5220. Structure annealed in 30 s, f = 31.9756. Structure annealed in 30 s, f = 29.5583. Structure annealed in 30 s, f = 22.2011. Structure annealed in 30 s, f = 30.6850. Structure annealed in 31 s, f = 17.3452. Structure annealed in 30 s, f = 34.5233. Structure annealed in 31 s, f = 26.3722. Structure annealed in 31 s, f = 18.0766. Structure annealed in 31 s, f = 22.4902. Structure annealed in 31 s, f = 25.0128. Structure annealed in 31 s, f = 19.6776. Structure annealed in 31 s, f = 18.9653. Structure annealed in 31 s, f = 29.6179. Structure annealed in 31 s, f = 21.3703. Structure annealed in 31 s, f = 33.0549. Structure annealed in 31 s, f = 30.7618. Structure annealed in 31 s, f = 17.0586. Structure annealed in 30 s, f = 25.5881. Structure annealed in 31 s, f = 17.6172. Structure annealed in 31 s, f = 28.1678. Structure annealed in 30 s, f = 32.5128. Structure annealed in 30 s, f = 32.6682. Structure annealed in 30 s, f = 25.5338. Structure annealed in 30 s, f = 27.2485. Structure annealed in 31 s, f = 38.7397. Structure annealed in 31 s, f = 25.6183. Structure annealed in 31 s, f = 29.6974. Structure annealed in 31 s, f = 25.1000. Structure annealed in 30 s, f = 27.0900. Structure annealed in 30 s, f = 28.3417. Structure annealed in 31 s, f = 24.2300. Structure annealed in 31 s, f = 36.4496. Structure annealed in 31 s, f = 31.8218. Structure annealed in 31 s, f = 25.0678. Structure annealed in 31 s, f = 19.8033. Structure annealed in 31 s, f = 22.8602. Structure annealed in 31 s, f = 21.9738. Structure annealed in 31 s, f = 27.9701. Structure annealed in 31 s, f = 26.4080. Structure annealed in 31 s, f = 23.1880. 100 structures finished in 163 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 16.53 141 36.2 0.57 14 20.9 0.38 19 243.2 18.84 2 16.54 138 36.7 0.56 14 21.4 0.36 14 230.1 18.77 3 16.55 148 37.5 0.54 14 20.2 0.35 15 225.6 19.39 4 17.06 144 36.6 0.85 16 20.3 0.43 15 225.5 19.22 5 17.35 141 37.5 0.68 17 20.0 0.37 22 283.0 19.43 6 17.62 143 38.8 0.78 17 20.2 0.36 18 245.2 19.17 7 17.62 153 39.4 0.71 18 20.8 0.45 16 247.8 19.54 8 17.74 144 37.6 0.74 17 21.5 0.37 15 234.2 16.92 9 17.74 145 38.6 0.61 14 21.2 0.41 17 253.0 19.23 10 18.08 149 37.5 0.73 18 21.2 0.40 17 250.2 18.81 11 18.38 150 39.4 0.85 19 20.9 0.40 16 233.2 19.64 12 18.49 153 41.5 0.73 16 20.0 0.39 17 240.2 15.73 13 18.97 150 40.2 0.65 17 22.0 0.33 21 270.4 19.45 14 18.99 146 40.0 0.80 19 20.6 0.53 17 239.1 17.76 15 19.50 149 40.4 0.71 20 21.6 0.45 16 245.5 16.11 16 19.68 147 40.3 0.66 15 23.7 0.36 22 271.8 19.12 17 19.80 155 41.0 0.73 21 23.1 0.36 20 253.1 16.14 18 19.98 142 39.5 0.72 23 22.5 0.40 18 264.1 18.34 19 19.98 146 38.7 0.63 19 23.9 0.52 21 265.7 19.95 20 20.04 148 39.9 0.76 20 22.5 0.40 20 268.6 18.96 Ave 18.33 147 38.9 0.70 17 21.4 0.40 18 249.5 18.53 +/- 1.19 4 1.5 0.09 2 1.2 0.05 2 16.2 1.25 Min 16.53 138 36.2 0.54 14 20.0 0.33 14 225.5 15.73 Max 20.04 155 41.5 0.85 23 23.9 0.53 22 283.0 19.95 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 15:25:44