11-Aug-2004 14:22:27 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 "at3g51030.seq" read, 124 residues. cyana> cyana> cyana> - CANDID: 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. - CANDID: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID: candid peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold calc ulation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold ------------------------------------------------------------ Peak list : n15no_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks n15no_edit2 Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CA ALA 57 57.398 47.150 57.300 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 HN VAL 83 6.591 6.680 10.150 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CA ILE 119 66.884 55.200 66.600 14 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_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no_edit2 Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CG2 ILE 19 16.636 58.046 41.410 10 CB THR 23 72.924 52.219 41.410 2 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 2334 3 41.410 CG2 ILE 19 2335 3 41.410 CG2 ILE 19 2336 3 41.410 CG2 ILE 19 2337 3 41.410 CG2 ILE 19 2338 3 41.410 CG2 ILE 19 2339 3 41.410 CG2 ILE 19 2340 3 41.410 CG2 ILE 19 2343 3 41.410 CG2 ILE 19 2344 3 41.410 CG2 ILE 19 2379 3 -41.410 CB THR 23 10 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 240 peaks, 32 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2949 of 9519 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.03E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 920 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no_edit2-cycle1.upl Distance constraint file "n15no_edit2-cycle1.upl" written, 920 upper limits, 2753 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.3% 3.00-3.99 A: 472 51.3% 4.00-4.99 A: 422 45.9% 5.00-5.99 A: 5 0.5% 6.00- A: 0 0.0% All: 920 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 5909 of 9519 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.96E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2137 upper limits added, 36/30 at lower/upper bound, average 3.74 A. - candid: write upl c13no_edit2-cycle1.upl Distance constraint file "c13no_edit2-cycle1.upl" written, 2137 upper limits, 5134 assignments. - candid: caltab Distance constraints: -2.99 A: 244 11.4% 3.00-3.99 A: 1181 55.3% 4.00-4.99 A: 650 30.4% 5.00-5.99 A: 62 2.9% 6.00- A: 0 0.0% All: 2137 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 661 of 9519 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.73E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 185 upper limits added, 1/0 at lower/upper bound, average 3.57 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 185 upper limits, 605 assignments. - candid: caltab Distance constraints: -2.99 A: 13 7.0% 3.00-3.99 A: 157 84.9% 4.00-4.99 A: 15 8.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 185 100.0% - candid: distance delete 605 distance constraints deleted. - candid: read upl n15no_edit2-cycle1.upl append Distance constraint file "n15no_edit2-cycle1.upl" read, 920 upper limits, 2753 assignments. - candid: read upl c13no_edit2-cycle1.upl append Distance constraint file "c13no_edit2-cycle1.upl" read, 2137 upper limits, 5134 assignments. - candid: distance unique 244 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 185 upper limits, 605 assignments. - candid: distance unique 5 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 349 of 2993 distance constraints, 1170 of 8135 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 349 constraints: 1 unchanged, 348 combined, 0 deleted. - candid: distance select "*, *" 2993 of 2993 distance constraints, 9376 of 9376 assignments selected. - candid: distance multiple 1078 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1915 upper limits, 7128 assignments. - candid: caltab Distance constraints: -2.99 A: 87 4.5% 3.00-3.99 A: 1255 65.5% 4.00-4.99 A: 545 28.5% 5.00-5.99 A: 28 1.5% 6.00- A: 0 0.0% All: 1915 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1915 upper limits, 7128 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 62 s, f = 93.6570. Structure annealed in 62 s, f = 154.500. Structure annealed in 61 s, f = 120.418. Structure annealed in 62 s, f = 75.0784. Structure annealed in 62 s, f = 129.252. Structure annealed in 62 s, f = 132.762. Structure annealed in 61 s, f = 130.095. Structure annealed in 61 s, f = 125.395. Structure annealed in 62 s, f = 163.621. Structure annealed in 62 s, f = 109.919. Structure annealed in 61 s, f = 119.933. Structure annealed in 63 s, f = 137.194. Structure annealed in 62 s, f = 160.392. Structure annealed in 62 s, f = 191.739. Structure annealed in 62 s, f = 141.921. Structure annealed in 63 s, f = 158.353. Structure annealed in 62 s, f = 119.606. Structure annealed in 61 s, f = 116.823. Structure annealed in 63 s, f = 187.838. Structure annealed in 62 s, f = 163.772. Structure annealed in 62 s, f = 131.367. Structure annealed in 61 s, f = 132.812. Structure annealed in 61 s, f = 124.202. Structure annealed in 61 s, f = 109.122. Structure annealed in 63 s, f = 266.373. Structure annealed in 62 s, f = 135.357. Structure annealed in 63 s, f = 156.744. Structure annealed in 63 s, f = 184.813. Structure annealed in 62 s, f = 149.021. Structure annealed in 62 s, f = 134.859. Structure annealed in 62 s, f = 104.709. Structure annealed in 61 s, f = 87.8362. Structure annealed in 62 s, f = 207.961. Structure annealed in 61 s, f = 132.298. Structure annealed in 61 s, f = 114.203. Structure annealed in 62 s, f = 143.084. Structure annealed in 61 s, f = 64.9405. Structure annealed in 62 s, f = 201.309. Structure annealed in 63 s, f = 138.842. Structure annealed in 62 s, f = 177.852. Structure annealed in 62 s, f = 178.884. Structure annealed in 62 s, f = 157.810. Structure annealed in 62 s, f = 147.090. Structure annealed in 62 s, f = 87.9962. Structure annealed in 62 s, f = 168.582. Structure annealed in 62 s, f = 96.5832. Structure annealed in 62 s, f = 128.197. Structure annealed in 63 s, f = 226.275. Structure annealed in 63 s, f = 229.072. Structure annealed in 63 s, f = 160.966. Structure annealed in 62 s, f = 153.200. Structure annealed in 62 s, f = 144.775. Structure annealed in 63 s, f = 162.738. Structure annealed in 61 s, f = 89.4042. Structure annealed in 62 s, f = 94.6772. Structure annealed in 62 s, f = 147.453. Structure annealed in 63 s, f = 189.093. Structure annealed in 62 s, f = 136.084. Structure annealed in 63 s, f = 160.692. Structure annealed in 63 s, f = 197.726. Structure annealed in 61 s, f = 113.200. Structure annealed in 61 s, f = 74.1497. Structure annealed in 61 s, f = 158.070. Structure annealed in 62 s, f = 109.231. Structure annealed in 61 s, f = 73.5854. Structure annealed in 62 s, f = 193.174. Structure annealed in 62 s, f = 145.473. Structure annealed in 62 s, f = 128.056. Structure annealed in 62 s, f = 124.296. Structure annealed in 62 s, f = 135.568. Structure annealed in 62 s, f = 159.664. Structure annealed in 62 s, f = 169.648. Structure annealed in 62 s, f = 157.436. Structure annealed in 61 s, f = 117.534. Structure annealed in 61 s, f = 80.7246. Structure annealed in 63 s, f = 180.752. Structure annealed in 62 s, f = 101.200. Structure annealed in 61 s, f = 75.0730. Structure annealed in 62 s, f = 192.663. Structure annealed in 62 s, f = 161.602. Structure annealed in 61 s, f = 112.005. Structure annealed in 62 s, f = 91.1852. Structure annealed in 62 s, f = 139.363. Structure annealed in 62 s, f = 179.274. Structure annealed in 62 s, f = 134.438. Structure annealed in 62 s, f = 145.189. Structure annealed in 62 s, f = 141.989. Structure annealed in 62 s, f = 144.061. Structure annealed in 63 s, f = 151.264. Structure annealed in 63 s, f = 139.803. Structure annealed in 60 s, f = 70.7285. Structure annealed in 61 s, f = 141.165. Structure annealed in 60 s, f = 61.2774. Structure annealed in 63 s, f = 245.695. Structure annealed in 62 s, f = 159.168. Structure annealed in 62 s, f = 142.254. Structure annealed in 60 s, f = 83.1975. Structure annealed in 61 s, f = 88.1778. Structure annealed in 62 s, f = 131.672. Structure annealed in 62 s, f = 173.556. 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 61.28 6 66.2 2.48 27 29.3 0.64 38 499.9 27.71 2 64.94 3 68.7 1.80 30 32.6 0.63 40 641.3 47.00 3 70.73 4 74.6 2.00 35 36.0 0.48 41 594.9 32.64 4 73.59 2 76.8 1.82 44 41.5 0.59 44 632.7 44.57 5 74.15 4 79.2 2.70 45 38.1 0.63 36 517.8 26.35 6 75.07 2 79.8 1.83 43 40.7 0.61 39 602.2 38.99 7 75.08 3 78.7 1.79 41 37.2 0.73 39 588.3 30.70 8 80.72 4 75.8 1.94 57 44.2 0.70 44 662.5 35.07 9 83.20 3 83.3 1.99 45 37.7 0.52 49 723.0 33.58 10 87.84 3 80.1 2.19 54 43.8 0.67 42 693.0 35.08 11 88.00 2 85.3 1.91 56 44.4 0.57 50 748.0 29.76 12 88.18 7 78.8 2.39 53 43.2 0.53 39 590.4 42.30 13 89.40 2 87.4 2.12 39 39.4 0.47 54 812.8 50.54 14 91.19 2 94.3 1.91 67 50.5 0.75 51 685.8 28.04 15 93.66 6 86.4 2.35 56 46.2 0.61 46 697.2 46.69 16 94.68 2 93.6 1.94 65 48.7 0.53 54 821.7 51.13 17 96.58 4 84.4 2.59 41 38.3 0.74 51 794.0 87.10 18 101.20 4 88.0 2.29 47 41.5 0.72 47 853.8 82.14 19 104.71 3 94.5 2.29 54 45.7 0.72 55 823.5 73.86 20 109.12 5 93.2 3.14 69 48.8 0.47 63 841.9 36.65 Ave 85.17 4 82.5 2.17 48 41.4 0.62 46 691.2 44.00 +/- 12.76 1 7.9 0.35 11 5.3 0.09 7 106.0 17.33 Min 61.28 2 66.2 1.79 27 29.3 0.47 36 499.9 26.35 Max 109.12 7 94.5 3.14 69 50.5 0.75 63 853.8 87.10 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 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, 1915 upper limits, 7128 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 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 : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 442 with multiple volume contributions : 521 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 36 with assignment : 1058 with unique assignment : 550 with multiple assignment : 508 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 929 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 1220 with multiple volume contributions : 1000 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 96 with assignment : 2603 with unique assignment : 1525 with multiple assignment : 1078 with reference assignment : 1605 with identical reference assignment : 1020 with compatible reference assignment : 577 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 998 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 2.9 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 71 with multiple volume contributions : 129 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 102 with multiple assignment : 120 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2056 of 7095 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.51E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4502 of 7095 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.86E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 537 of 7095 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.01E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7095 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1933 of 6828 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.96E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 917 upper limits added, 0/1 at lower/upper bound, average 3.85 A. - candid: write upl n15no_edit2-cycle2.upl Distance constraint file "n15no_edit2-cycle2.upl" written, 917 upper limits, 1734 assignments. - candid: caltab Distance constraints: -2.99 A: 33 3.6% 3.00-3.99 A: 501 54.6% 4.00-4.99 A: 382 41.7% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 917 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4383 of 6828 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.80E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2111 upper limits added, 80/19 at lower/upper bound, average 3.40 A. - candid: write upl c13no_edit2-cycle2.upl Distance constraint file "c13no_edit2-cycle2.upl" written, 2111 upper limits, 3582 assignments. - candid: caltab Distance constraints: -2.99 A: 500 23.7% 3.00-3.99 A: 1372 65.0% 4.00-4.99 A: 209 9.9% 5.00-5.99 A: 30 1.4% 6.00- A: 0 0.0% All: 2111 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 512 of 6828 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.74E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 187 upper limits added, 0/0 at lower/upper bound, average 4.34 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 187 upper limits, 458 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 39 20.9% 4.00-4.99 A: 142 75.9% 5.00-5.99 A: 5 2.7% 6.00- A: 0 0.0% All: 187 100.0% - candid: distance delete 458 distance constraints deleted. - candid: read upl n15no_edit2-cycle2.upl append Distance constraint file "n15no_edit2-cycle2.upl" read, 917 upper limits, 1734 assignments. - candid: read upl c13no_edit2-cycle2.upl append Distance constraint file "c13no_edit2-cycle2.upl" read, 2111 upper limits, 3582 assignments. - candid: distance unique 510 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 187 upper limits, 458 assignments. - candid: distance unique 31 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 299 of 2674 distance constraints, 834 of 5137 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 299 constraints: 3 unchanged, 296 combined, 0 deleted. - candid: distance select "*, *" 2674 of 2674 distance constraints, 5962 of 5962 assignments selected. - candid: distance multiple 791 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1883 upper limits, 4737 assignments. - candid: caltab Distance constraints: -2.99 A: 246 13.1% 3.00-3.99 A: 1209 64.2% 4.00-4.99 A: 411 21.8% 5.00-5.99 A: 17 0.9% 6.00- A: 0 0.0% All: 1883 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1883 upper limits, 4737 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 53 s, f = 72.2372. Structure annealed in 53 s, f = 101.988. Structure annealed in 53 s, f = 128.211. Structure annealed in 53 s, f = 74.7700. Structure annealed in 53 s, f = 138.992. Structure annealed in 53 s, f = 115.952. Structure annealed in 53 s, f = 161.124. Structure annealed in 53 s, f = 70.5931. Structure annealed in 52 s, f = 52.3961. Structure annealed in 51 s, f = 40.3192. Structure annealed in 53 s, f = 120.239. Structure annealed in 52 s, f = 32.8892. Structure annealed in 52 s, f = 86.2704. Structure annealed in 52 s, f = 39.1721. Structure annealed in 52 s, f = 67.7604. Structure annealed in 52 s, f = 121.622. Structure annealed in 53 s, f = 171.991. Structure annealed in 52 s, f = 35.0567. Structure annealed in 53 s, f = 114.977. Structure annealed in 54 s, f = 136.106. Structure annealed in 53 s, f = 111.055. Structure annealed in 53 s, f = 118.721. Structure annealed in 52 s, f = 41.6265. Structure annealed in 52 s, f = 34.1767. Structure annealed in 53 s, f = 180.052. Structure annealed in 52 s, f = 74.4925. Structure annealed in 53 s, f = 203.593. Structure annealed in 53 s, f = 165.309. Structure annealed in 54 s, f = 190.265. Structure annealed in 53 s, f = 143.431. Structure annealed in 52 s, f = 108.411. Structure annealed in 52 s, f = 35.9460. Structure annealed in 53 s, f = 151.366. Structure annealed in 53 s, f = 118.142. Structure annealed in 54 s, f = 184.989. Structure annealed in 53 s, f = 124.561. Structure annealed in 53 s, f = 194.043. Structure annealed in 52 s, f = 37.9192. Structure annealed in 54 s, f = 147.407. Structure annealed in 54 s, f = 113.194. Structure annealed in 53 s, f = 137.533. Structure annealed in 53 s, f = 158.982. Structure annealed in 52 s, f = 40.2204. Structure annealed in 53 s, f = 136.497. Structure annealed in 52 s, f = 45.8975. Structure annealed in 52 s, f = 80.9393. Structure annealed in 53 s, f = 115.706. Structure annealed in 52 s, f = 137.130. Structure annealed in 52 s, f = 36.6744. Structure annealed in 52 s, f = 49.2114. Structure annealed in 53 s, f = 128.538. Structure annealed in 53 s, f = 116.956. Structure annealed in 53 s, f = 167.208. Structure annealed in 53 s, f = 180.932. Structure annealed in 52 s, f = 34.9369. Structure annealed in 54 s, f = 169.084. Structure annealed in 52 s, f = 124.325. Structure annealed in 54 s, f = 134.444. Structure annealed in 53 s, f = 111.621. Structure annealed in 54 s, f = 160.397. Structure annealed in 53 s, f = 115.466. Structure annealed in 52 s, f = 80.6144. Structure annealed in 53 s, f = 120.979. Structure annealed in 53 s, f = 106.978. Structure annealed in 52 s, f = 43.2034. Structure annealed in 53 s, f = 114.384. Structure annealed in 52 s, f = 37.5437. Structure annealed in 52 s, f = 45.2864. Structure annealed in 52 s, f = 76.3524. Structure annealed in 52 s, f = 32.4990. Structure annealed in 52 s, f = 74.1712. Structure annealed in 52 s, f = 91.4944. Structure annealed in 52 s, f = 69.6423. Structure annealed in 53 s, f = 104.805. Structure annealed in 53 s, f = 111.986. Structure annealed in 54 s, f = 179.777. Structure annealed in 52 s, f = 49.0311. Structure annealed in 53 s, f = 115.876. Structure annealed in 54 s, f = 258.862. Structure annealed in 54 s, f = 158.706. Structure annealed in 53 s, f = 113.804. Structure annealed in 53 s, f = 129.123. Structure annealed in 53 s, f = 148.225. Structure annealed in 53 s, f = 145.390. Structure annealed in 53 s, f = 68.4361. Structure annealed in 53 s, f = 160.473. Structure annealed in 53 s, f = 192.971. Structure annealed in 52 s, f = 45.4091. Structure annealed in 53 s, f = 86.4019. Structure annealed in 53 s, f = 126.808. Structure annealed in 52 s, f = 107.819. Structure annealed in 52 s, f = 54.8961. Structure annealed in 52 s, f = 51.4214. Structure annealed in 52 s, f = 144.625. Structure annealed in 52 s, f = 38.0597. Structure annealed in 53 s, f = 204.174. Structure annealed in 53 s, f = 160.509. Structure annealed in 53 s, f = 146.457. Structure annealed in 52 s, f = 63.9035. Structure annealed in 53 s, f = 122.293. 100 structures finished in 535 s (5 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 32.50 6 52.2 1.65 7 16.6 0.31 20 310.8 18.89 2 32.89 8 54.1 1.62 10 20.2 0.40 22 315.2 18.86 3 34.18 8 57.3 1.41 6 16.0 0.32 24 315.2 16.47 4 34.94 6 62.4 1.22 8 17.4 0.30 25 325.9 20.71 5 35.06 6 61.3 1.29 17 19.0 0.39 24 329.8 18.56 6 35.95 7 62.6 1.16 16 21.2 0.32 29 346.2 18.21 7 36.67 8 63.2 1.30 9 16.7 0.29 25 307.6 18.16 8 37.54 8 60.9 1.61 9 17.3 0.41 22 313.0 18.86 9 37.92 7 56.8 1.48 22 23.8 0.48 23 383.8 18.78 10 38.06 9 60.3 1.24 16 19.9 0.53 27 341.2 18.91 11 39.17 8 56.8 1.62 16 19.6 0.42 28 394.1 30.54 12 40.22 7 68.1 1.15 9 21.8 0.40 30 419.8 18.16 13 40.32 9 61.8 1.26 23 24.8 0.43 29 378.8 17.91 14 41.63 6 65.8 1.27 13 22.3 0.51 32 424.0 18.52 15 43.20 7 62.2 1.65 23 25.8 0.70 24 345.7 18.92 16 45.29 5 62.5 1.19 38 29.9 0.63 30 375.3 18.99 17 45.41 10 68.5 1.63 21 24.9 0.40 17 348.1 18.56 18 45.90 7 66.8 1.18 38 33.1 0.43 34 441.6 19.79 19 49.03 9 66.6 1.45 19 24.8 0.59 29 464.8 31.69 20 49.21 9 76.5 1.68 17 26.5 0.59 27 389.6 21.64 Ave 39.75 8 62.3 1.40 17 22.1 0.44 26 363.5 20.06 +/- 5.02 1 5.4 0.19 9 4.5 0.11 4 46.2 3.83 Min 32.50 5 52.2 1.15 6 16.0 0.29 17 307.6 16.47 Max 49.21 10 76.5 1.68 38 33.1 0.70 34 464.8 31.69 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 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, 1883 upper limits, 4737 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 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 : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 668 with multiple volume contributions : 295 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 42 with assignment : 1052 with unique assignment : 768 with multiple assignment : 284 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 923 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 1740 with multiple volume contributions : 480 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 101 with assignment : 2598 with unique assignment : 2036 with multiple assignment : 562 with reference assignment : 1605 with identical reference assignment : 1270 with compatible reference assignment : 327 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 993 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 HN LYS+ 65 3.0 HZ PHE 72 2.6 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 110 with multiple volume contributions : 90 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 140 with multiple assignment : 82 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1430 of 5192 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.37E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3413 of 5192 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.35E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 349 of 5192 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.13E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5192 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1422 of 5148 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.18E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 913 upper limits added, 4/1 at lower/upper bound, average 3.71 A. - candid: write upl n15no_edit2-cycle3.upl Distance constraint file "n15no_edit2-cycle3.upl" written, 913 upper limits, 1219 assignments. - candid: caltab Distance constraints: -2.99 A: 68 7.4% 3.00-3.99 A: 550 60.2% 4.00-4.99 A: 294 32.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 913 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3384 of 5148 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.32E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2095 upper limits added, 111/14 at lower/upper bound, average 3.30 A. - candid: write upl c13no_edit2-cycle3.upl Distance constraint file "c13no_edit2-cycle3.upl" written, 2095 upper limits, 2567 assignments. - candid: caltab Distance constraints: -2.99 A: 620 29.6% 3.00-3.99 A: 1328 63.4% 4.00-4.99 A: 123 5.9% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2095 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 342 of 5148 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.16E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 181 upper limits added, 0/0 at lower/upper bound, average 3.97 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 181 upper limits, 282 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 87 48.1% 4.00-4.99 A: 93 51.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 181 100.0% - candid: distance delete 282 distance constraints deleted. - candid: read upl n15no_edit2-cycle3.upl append Distance constraint file "n15no_edit2-cycle3.upl" read, 913 upper limits, 1219 assignments. - candid: read upl c13no_edit2-cycle3.upl append Distance constraint file "c13no_edit2-cycle3.upl" read, 2095 upper limits, 2567 assignments. - candid: distance unique 834 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 181 upper limits, 282 assignments. - candid: distance unique 47 duplicate distance constraints deleted. - candid: distance multiple 617 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1691 upper limits, 2387 assignments. - candid: caltab Distance constraints: -2.99 A: 289 17.1% 3.00-3.99 A: 1047 61.9% 4.00-4.99 A: 344 20.3% 5.00-5.99 A: 11 0.7% 6.00- A: 0 0.0% All: 1691 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 1691 upper limits, 2387 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 42 s, f = 55.5855. Structure annealed in 42 s, f = 55.1083. Structure annealed in 43 s, f = 56.8374. Structure annealed in 43 s, f = 54.9663. Structure annealed in 42 s, f = 57.5177. Structure annealed in 42 s, f = 59.0583. Structure annealed in 42 s, f = 61.7563. Structure annealed in 43 s, f = 50.0911. Structure annealed in 42 s, f = 65.5136. Structure annealed in 42 s, f = 61.1693. Structure annealed in 42 s, f = 54.1363. Structure annealed in 42 s, f = 53.8383. Structure annealed in 42 s, f = 58.4277. Structure annealed in 42 s, f = 59.6921. Structure annealed in 42 s, f = 57.7272. Structure annealed in 43 s, f = 84.7180. Structure annealed in 43 s, f = 82.3360. Structure annealed in 42 s, f = 58.8164. Structure annealed in 43 s, f = 62.3973. Structure annealed in 42 s, f = 61.4810. Structure annealed in 42 s, f = 60.5290. Structure annealed in 43 s, f = 54.4199. Structure annealed in 42 s, f = 61.0438. Structure annealed in 43 s, f = 66.7525. Structure annealed in 42 s, f = 59.3336. Structure annealed in 42 s, f = 56.9845. Structure annealed in 43 s, f = 58.5905. Structure annealed in 43 s, f = 56.6268. Structure annealed in 42 s, f = 59.7460. Structure annealed in 42 s, f = 80.5884. Structure annealed in 42 s, f = 61.3111. Structure annealed in 42 s, f = 56.9367. Structure annealed in 42 s, f = 56.3471. Structure annealed in 42 s, f = 61.1889. Structure annealed in 42 s, f = 52.7585. Structure annealed in 42 s, f = 60.3969. Structure annealed in 43 s, f = 79.6420. Structure annealed in 44 s, f = 468.895. Structure annealed in 43 s, f = 60.5506. Structure annealed in 44 s, f = 57.0361. Structure annealed in 42 s, f = 66.3405. Structure annealed in 42 s, f = 60.4767. Structure annealed in 43 s, f = 59.1287. Structure annealed in 42 s, f = 55.0141. Structure annealed in 42 s, f = 112.497. Structure annealed in 42 s, f = 59.0676. Structure annealed in 42 s, f = 57.6522. Structure annealed in 43 s, f = 55.4324. Structure annealed in 43 s, f = 65.4663. Structure annealed in 43 s, f = 51.3404. Structure annealed in 43 s, f = 56.0590. Structure annealed in 42 s, f = 65.8642. Structure annealed in 42 s, f = 61.9658. Structure annealed in 42 s, f = 56.3477. Structure annealed in 42 s, f = 58.5681. Structure annealed in 42 s, f = 68.5006. Structure annealed in 42 s, f = 67.4086. Structure annealed in 43 s, f = 65.4709. Structure annealed in 42 s, f = 58.8801. Structure annealed in 43 s, f = 53.0626. Structure annealed in 42 s, f = 58.5083. Structure annealed in 42 s, f = 54.3630. Structure annealed in 42 s, f = 56.0194. Structure annealed in 43 s, f = 56.2472. Structure annealed in 42 s, f = 49.8917. Structure annealed in 43 s, f = 88.9710. Structure annealed in 43 s, f = 78.2393. Structure annealed in 43 s, f = 59.8882. Structure annealed in 43 s, f = 60.8530. Structure annealed in 43 s, f = 60.2382. Structure annealed in 42 s, f = 64.9632. Structure annealed in 42 s, f = 59.1748. Structure annealed in 42 s, f = 53.9149. Structure annealed in 42 s, f = 63.5135. Structure annealed in 42 s, f = 62.2157. Structure annealed in 43 s, f = 69.9208. Structure annealed in 42 s, f = 61.3549. Structure annealed in 42 s, f = 69.7296. Structure annealed in 42 s, f = 82.1627. Structure annealed in 43 s, f = 59.3397. Structure annealed in 42 s, f = 60.2002. Structure annealed in 42 s, f = 51.0876. Structure annealed in 43 s, f = 57.5731. Structure annealed in 42 s, f = 115.168. Structure annealed in 43 s, f = 58.5514. Structure annealed in 42 s, f = 59.3655. Structure annealed in 43 s, f = 63.1576. Structure annealed in 42 s, f = 52.6243. Structure annealed in 43 s, f = 55.2180. Structure annealed in 43 s, f = 56.0174. Structure annealed in 42 s, f = 55.6433. Structure annealed in 42 s, f = 55.1601. Structure annealed in 42 s, f = 51.7133. Structure annealed in 42 s, f = 56.3699. Structure annealed in 42 s, f = 54.9524. Structure annealed in 42 s, f = 51.8090. Structure annealed in 42 s, f = 54.8957. Structure annealed in 42 s, f = 59.8157. Structure annealed in 43 s, f = 75.7565. Structure annealed in 43 s, f = 52.6539. 100 structures finished in 433 s (4 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 49.89 27 82.7 1.22 32 28.4 0.39 23 304.2 16.63 2 50.09 27 84.3 1.33 21 27.3 0.36 22 306.0 15.95 3 51.09 25 79.6 1.41 35 30.9 0.48 26 348.1 16.65 4 51.34 24 84.1 1.35 27 30.7 0.46 34 419.0 18.76 5 51.71 29 81.5 1.36 26 29.9 0.48 26 336.7 13.33 6 51.81 25 83.2 1.51 28 31.8 0.42 22 302.6 14.50 7 52.62 32 84.5 1.43 25 28.7 0.41 28 346.5 13.63 8 52.65 28 84.6 1.48 30 30.6 0.42 24 318.2 14.72 9 52.76 26 84.7 1.36 26 31.5 0.47 25 333.8 17.50 10 53.06 29 85.8 1.36 26 29.5 0.42 27 331.2 15.77 11 53.84 31 83.9 1.47 25 28.4 0.71 21 309.2 16.38 12 53.91 25 85.9 1.30 36 32.9 0.52 21 286.5 18.66 13 54.14 31 87.3 1.17 33 33.7 0.34 32 352.1 19.56 14 54.36 27 88.6 1.46 41 34.7 0.36 27 357.2 15.17 15 54.42 29 87.3 1.28 35 33.4 0.42 27 391.5 16.54 16 54.90 33 87.6 1.20 25 30.5 0.47 25 347.1 16.66 17 54.95 33 87.0 1.28 30 29.9 0.55 20 301.7 15.82 18 54.97 32 86.1 1.46 30 30.8 0.62 29 369.3 15.13 19 55.01 33 87.6 1.31 26 29.5 0.64 26 347.8 16.23 20 55.11 32 88.9 1.40 38 31.1 0.43 23 319.0 12.93 Ave 53.13 29 85.3 1.36 30 30.7 0.47 25 336.4 16.03 +/- 1.64 3 2.4 0.09 5 1.9 0.10 4 31.9 1.72 Min 49.89 24 79.6 1.17 21 27.3 0.34 20 286.5 12.93 Max 55.11 33 88.9 1.51 41 34.7 0.71 34 419.0 19.56 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 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, 1691 upper limits, 2387 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 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 : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 692 with multiple volume contributions : 271 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 43 with assignment : 1051 with unique assignment : 790 with multiple assignment : 261 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 922 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 1785 with multiple volume contributions : 435 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 103 with assignment : 2596 with unique assignment : 2073 with multiple assignment : 523 with reference assignment : 1605 with identical reference assignment : 1285 with compatible reference assignment : 312 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 991 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 3.0 QD PHE 60 2.6 HN LYS+ 65 3.0 QG2 VAL 107 2.9 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 126 with multiple volume contributions : 74 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 152 with multiple assignment : 70 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1398 of 5072 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.60E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3356 of 5072 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.21E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 318 of 5072 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.63E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5072 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1390 of 5023 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.40E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 908 upper limits added, 7/1 at lower/upper bound, average 3.64 A. - candid: write upl n15no_edit2-cycle4.upl Distance constraint file "n15no_edit2-cycle4.upl" written, 908 upper limits, 1182 assignments. - candid: caltab Distance constraints: -2.99 A: 88 9.7% 3.00-3.99 A: 564 62.1% 4.00-4.99 A: 255 28.1% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 908 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3320 of 5023 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.03E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2072 upper limits added, 132/11 at lower/upper bound, average 3.23 A. - candid: write upl c13no_edit2-cycle4.upl Distance constraint file "c13no_edit2-cycle4.upl" written, 2072 upper limits, 2480 assignments. - candid: caltab Distance constraints: -2.99 A: 717 34.6% 3.00-3.99 A: 1240 59.8% 4.00-4.99 A: 92 4.4% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2072 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 313 of 5023 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.81E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 178 upper limits added, 0/0 at lower/upper bound, average 3.78 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 178 upper limits, 250 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.2% 3.00-3.99 A: 114 64.0% 4.00-4.99 A: 60 33.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 178 100.0% - candid: distance delete 250 distance constraints deleted. - candid: read upl n15no_edit2-cycle4.upl append Distance constraint file "n15no_edit2-cycle4.upl" read, 908 upper limits, 1182 assignments. - candid: read upl c13no_edit2-cycle4.upl append Distance constraint file "c13no_edit2-cycle4.upl" read, 2072 upper limits, 2480 assignments. - candid: distance unique 865 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 178 upper limits, 250 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance multiple 593 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1654 upper limits, 2215 assignments. - candid: caltab Distance constraints: -2.99 A: 362 21.9% 3.00-3.99 A: 1005 60.8% 4.00-4.99 A: 277 16.7% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1654 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1654 upper limits, 2215 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 42 s, f = 101.888. Structure annealed in 41 s, f = 55.6036. Structure annealed in 42 s, f = 56.8741. Structure annealed in 42 s, f = 36.2711. Structure annealed in 41 s, f = 62.2589. Structure annealed in 41 s, f = 46.8337. Structure annealed in 41 s, f = 32.7268. Structure annealed in 41 s, f = 57.2432. Structure annealed in 41 s, f = 35.4331. Structure annealed in 41 s, f = 31.4045. Structure annealed in 41 s, f = 51.5872. Structure annealed in 41 s, f = 41.8920. Structure annealed in 42 s, f = 36.0096. Structure annealed in 42 s, f = 38.2686. Structure annealed in 42 s, f = 41.7015. Structure annealed in 41 s, f = 32.6173. Structure annealed in 41 s, f = 32.7394. Structure annealed in 41 s, f = 33.4157. Structure annealed in 41 s, f = 40.2570. Structure annealed in 42 s, f = 40.3912. Structure annealed in 41 s, f = 37.1146. Structure annealed in 41 s, f = 33.1003. Structure annealed in 41 s, f = 43.1468. Structure annealed in 41 s, f = 35.7116. Structure annealed in 41 s, f = 34.7307. Structure annealed in 42 s, f = 40.7256. Structure annealed in 42 s, f = 40.2688. Structure annealed in 40 s, f = 34.7781. Structure annealed in 42 s, f = 34.0603. Structure annealed in 42 s, f = 34.8543. Structure annealed in 40 s, f = 37.0276. Structure annealed in 41 s, f = 31.4930. Structure annealed in 41 s, f = 46.1275. Structure annealed in 41 s, f = 36.8060. Structure annealed in 41 s, f = 34.7532. Structure annealed in 41 s, f = 36.6546. Structure annealed in 42 s, f = 41.6715. Structure annealed in 41 s, f = 45.5334. Structure annealed in 42 s, f = 26.5935. Structure annealed in 42 s, f = 29.8709. Structure annealed in 40 s, f = 30.0841. Structure annealed in 41 s, f = 40.7955. Structure annealed in 41 s, f = 36.4553. Structure annealed in 41 s, f = 41.3496. Structure annealed in 41 s, f = 45.4925. Structure annealed in 41 s, f = 39.6048. Structure annealed in 41 s, f = 39.2950. Structure annealed in 42 s, f = 57.7088. Structure annealed in 42 s, f = 31.7215. Structure annealed in 42 s, f = 39.0995. Structure annealed in 41 s, f = 40.7341. Structure annealed in 41 s, f = 31.6242. Structure annealed in 41 s, f = 44.2446. Structure annealed in 41 s, f = 37.9684. Structure annealed in 41 s, f = 52.3528. Structure annealed in 41 s, f = 31.7916. Structure annealed in 42 s, f = 39.9741. Structure annealed in 42 s, f = 38.2962. Structure annealed in 41 s, f = 102.927. Structure annealed in 42 s, f = 35.1894. Structure annealed in 41 s, f = 37.0568. Structure annealed in 41 s, f = 32.8018. Structure annealed in 41 s, f = 42.9155. Structure annealed in 41 s, f = 35.3946. Structure annealed in 41 s, f = 68.7657. Structure annealed in 41 s, f = 40.8099. Structure annealed in 41 s, f = 38.3042. Structure annealed in 42 s, f = 36.2761. Structure annealed in 41 s, f = 52.3114. Structure annealed in 42 s, f = 27.7225. Structure annealed in 41 s, f = 55.6253. Structure annealed in 41 s, f = 38.9147. Structure annealed in 41 s, f = 35.3600. Structure annealed in 41 s, f = 37.9768. Structure annealed in 41 s, f = 35.4087. Structure annealed in 41 s, f = 39.2599. Structure annealed in 42 s, f = 42.9268. Structure annealed in 42 s, f = 45.5733. Structure annealed in 41 s, f = 36.6150. Structure annealed in 41 s, f = 61.6271. Structure annealed in 41 s, f = 37.5894. Structure annealed in 41 s, f = 33.6222. Structure annealed in 41 s, f = 38.9110. Structure annealed in 41 s, f = 34.2446. Structure annealed in 41 s, f = 36.5272. Structure annealed in 42 s, f = 68.5128. Structure annealed in 42 s, f = 43.1203. Structure annealed in 41 s, f = 62.4855. Structure annealed in 42 s, f = 38.5886. Structure annealed in 41 s, f = 47.2340. Structure annealed in 41 s, f = 31.9710. Structure annealed in 41 s, f = 46.4448. Structure annealed in 41 s, f = 42.2570. Structure annealed in 41 s, f = 32.4064. Structure annealed in 41 s, f = 37.4973. Structure annealed in 41 s, f = 36.8015. Structure annealed in 42 s, f = 47.4244. Structure annealed in 42 s, f = 49.6000. Structure annealed in 42 s, f = 37.0409. Structure annealed in 41 s, f = 40.9497. 100 structures finished in 419 s (4 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 26.59 73 64.8 0.93 5 19.0 0.25 18 236.2 9.67 2 27.72 65 67.1 1.06 10 20.1 0.33 11 203.0 8.34 3 29.87 77 70.1 1.02 13 21.8 0.36 18 247.6 9.08 4 30.08 75 69.5 0.91 12 20.0 0.31 16 236.8 10.26 5 31.40 83 70.7 0.97 13 21.8 0.35 16 235.7 8.43 6 31.49 84 72.5 0.96 19 23.2 0.33 13 195.3 9.42 7 31.62 82 71.4 0.98 13 21.9 0.41 12 209.5 9.70 8 31.72 88 72.9 1.31 13 20.7 0.52 9 176.9 8.60 9 31.79 67 67.1 1.01 17 23.4 0.37 18 261.6 12.25 10 31.97 87 72.7 0.92 16 19.6 0.39 16 210.1 9.84 11 32.41 72 70.4 1.26 13 21.1 0.49 15 204.9 11.04 12 32.62 82 73.3 0.96 20 21.5 0.57 13 208.6 9.78 13 32.73 83 70.2 1.25 21 24.1 0.42 17 243.2 9.99 14 32.74 79 71.8 0.94 17 21.6 0.32 17 242.2 10.97 15 32.80 82 71.3 1.03 20 22.2 0.38 15 233.7 11.92 16 33.10 81 72.7 0.98 16 24.5 0.39 15 248.2 11.68 17 33.42 81 70.3 0.96 20 24.4 0.37 17 211.1 9.89 18 33.62 83 75.3 0.84 18 24.4 0.39 14 243.3 11.37 19 34.06 89 75.1 1.05 15 22.2 0.32 12 230.2 9.04 20 34.24 84 74.2 1.13 14 22.5 0.38 16 206.3 10.08 Ave 31.80 80 71.2 1.02 15 22.0 0.38 15 224.2 10.07 +/- 1.91 6 2.6 0.12 4 1.6 0.07 2 21.4 1.12 Min 26.59 65 64.8 0.84 5 19.0 0.25 9 176.9 8.34 Max 34.24 89 75.3 1.31 21 24.5 0.57 18 261.6 12.25 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 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, 1654 upper limits, 2215 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 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 : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 741 with multiple volume contributions : 222 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 43 with assignment : 1051 with unique assignment : 832 with multiple assignment : 219 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 922 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 1841 with multiple volume contributions : 379 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 104 with assignment : 2595 with unique assignment : 2116 with multiple assignment : 479 with reference assignment : 1605 with identical reference assignment : 1300 with compatible reference assignment : 297 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 990 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 HN LYS+ 65 3.0 QG2 VAL 107 2.9 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 147 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 19 with assignment : 221 with unique assignment : 173 with multiple assignment : 48 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 189 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1345 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.29E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3286 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.70E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 292 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.32E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4923 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1333 of 4874 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.74E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 900 upper limits added, 4/1 at lower/upper bound, average 3.76 A. - candid: write upl n15no_edit2-cycle5.upl Distance constraint file "n15no_edit2-cycle5.upl" written, 900 upper limits, 1117 assignments. - candid: caltab Distance constraints: -2.99 A: 59 6.6% 3.00-3.99 A: 522 58.0% 4.00-4.99 A: 318 35.3% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 900 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3254 of 4874 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.43E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2048 upper limits added, 100/17 at lower/upper bound, average 3.32 A. - candid: write upl c13no_edit2-cycle5.upl Distance constraint file "c13no_edit2-cycle5.upl" written, 2048 upper limits, 2390 assignments. - candid: caltab Distance constraints: -2.99 A: 587 28.7% 3.00-3.99 A: 1291 63.0% 4.00-4.99 A: 146 7.1% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 2048 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 287 of 4874 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.77E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 3.77 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 176 upper limits, 222 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.3% 3.00-3.99 A: 117 66.5% 4.00-4.99 A: 55 31.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 222 distance constraints deleted. - candid: read upl n15no_edit2-cycle5.upl append Distance constraint file "n15no_edit2-cycle5.upl" read, 900 upper limits, 1117 assignments. - candid: read upl c13no_edit2-cycle5.upl append Distance constraint file "c13no_edit2-cycle5.upl" read, 2048 upper limits, 2390 assignments. - candid: distance unique 865 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 176 upper limits, 222 assignments. - candid: distance unique 56 duplicate distance constraints deleted. - candid: distance multiple 626 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1577 upper limits, 2017 assignments. - candid: caltab Distance constraints: -2.99 A: 257 16.3% 3.00-3.99 A: 968 61.4% 4.00-4.99 A: 343 21.8% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1577 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 1577 upper limits, 2017 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 40 s, f = 28.1368. Structure annealed in 39 s, f = 22.5476. Structure annealed in 40 s, f = 17.4098. Structure annealed in 40 s, f = 15.0227. Structure annealed in 39 s, f = 9.44305. Structure annealed in 39 s, f = 8.28623. Structure annealed in 39 s, f = 12.7176. Structure annealed in 39 s, f = 10.2019. Structure annealed in 40 s, f = 14.6315. Structure annealed in 40 s, f = 15.7269. Structure annealed in 39 s, f = 22.3439. Structure annealed in 39 s, f = 13.4928. Structure annealed in 39 s, f = 28.3361. Structure annealed in 39 s, f = 11.5128. Structure annealed in 40 s, f = 19.8760. Structure annealed in 39 s, f = 9.81729. Structure annealed in 40 s, f = 15.3474. Structure annealed in 39 s, f = 12.7654. Structure annealed in 40 s, f = 16.4927. Structure annealed in 40 s, f = 12.7119. Structure annealed in 39 s, f = 11.9086. Structure annealed in 40 s, f = 15.0073. Structure annealed in 39 s, f = 34.3683. Structure annealed in 39 s, f = 12.3066. Structure annealed in 39 s, f = 17.0496. Structure annealed in 39 s, f = 24.5448. Structure annealed in 40 s, f = 24.0055. Structure annealed in 40 s, f = 13.5135. Structure annealed in 40 s, f = 12.4037. Structure annealed in 40 s, f = 12.4231. Structure annealed in 39 s, f = 7.45830. Structure annealed in 39 s, f = 12.4631. Structure annealed in 42 s, f = 498.771. Structure annealed in 39 s, f = 12.4699. Structure annealed in 39 s, f = 10.7397. Structure annealed in 39 s, f = 12.0774. Structure annealed in 40 s, f = 14.5273. Structure annealed in 40 s, f = 20.2498. Structure annealed in 39 s, f = 12.9437. Structure annealed in 40 s, f = 10.3145. Structure annealed in 39 s, f = 37.2403. Structure annealed in 39 s, f = 9.53616. Structure annealed in 39 s, f = 12.6241. Structure annealed in 39 s, f = 9.14153. Structure annealed in 39 s, f = 10.7648. Structure annealed in 39 s, f = 12.1259. Structure annealed in 40 s, f = 12.1496. Structure annealed in 40 s, f = 11.6587. Structure annealed in 40 s, f = 14.0004. Structure annealed in 40 s, f = 14.3225. Structure annealed in 39 s, f = 10.1635. Structure annealed in 40 s, f = 19.6327. Structure annealed in 39 s, f = 17.5042. Structure annealed in 39 s, f = 12.0673. Structure annealed in 39 s, f = 12.0127. Structure annealed in 39 s, f = 12.6515. Structure annealed in 40 s, f = 13.0874. Structure annealed in 40 s, f = 15.7283. Structure annealed in 40 s, f = 14.2090. Structure annealed in 40 s, f = 26.7851. Structure annealed in 39 s, f = 36.8692. Structure annealed in 39 s, f = 10.7685. Structure annealed in 40 s, f = 13.9307. Structure annealed in 39 s, f = 23.6913. Structure annealed in 39 s, f = 10.3675. Structure annealed in 40 s, f = 21.9095. Structure annealed in 40 s, f = 14.4262. Structure annealed in 40 s, f = 10.6379. Structure annealed in 39 s, f = 10.2022. Structure annealed in 40 s, f = 9.77069. Structure annealed in 39 s, f = 19.3911. Structure annealed in 39 s, f = 13.6470. Structure annealed in 39 s, f = 13.9929. Structure annealed in 40 s, f = 15.9771. Structure annealed in 39 s, f = 16.7837. Structure annealed in 39 s, f = 9.25478. Structure annealed in 40 s, f = 52.6871. Structure annealed in 39 s, f = 29.6350. Structure annealed in 41 s, f = 14.7406. Structure annealed in 40 s, f = 12.2480. Structure annealed in 39 s, f = 13.0371. Structure annealed in 39 s, f = 10.9934. Structure annealed in 40 s, f = 15.4400. Structure annealed in 39 s, f = 8.44461. Structure annealed in 40 s, f = 17.3716. Structure annealed in 39 s, f = 12.9083. Structure annealed in 40 s, f = 18.6680. Structure annealed in 39 s, f = 13.8154. Structure annealed in 40 s, f = 7.99825. Structure annealed in 40 s, f = 10.3409. Structure annealed in 39 s, f = 31.1243. Structure annealed in 39 s, f = 18.8643. Structure annealed in 39 s, f = 37.0387. Structure annealed in 39 s, f = 12.8248. Structure annealed in 39 s, f = 15.4075. Structure annealed in 39 s, f = 12.9531. Structure annealed in 39 s, f = 19.9873. Structure annealed in 40 s, f = 8.35872. Structure annealed in 40 s, f = 11.6288. Structure annealed in 40 s, f = 11.5909. 100 structures finished in 402 s (4 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 7.46 116 28.0 0.46 2 10.0 0.24 5 141.7 8.03 2 8.00 133 29.8 0.53 1 10.3 0.20 7 131.6 7.39 3 8.29 118 29.1 0.53 2 10.5 0.23 7 153.9 10.55 4 8.36 124 29.2 0.56 1 11.6 0.24 9 153.7 9.31 5 8.44 111 28.4 0.63 3 10.9 0.25 10 151.4 8.82 6 9.14 117 29.9 0.67 3 12.3 0.24 7 139.6 7.12 7 9.25 127 30.0 0.64 6 11.8 0.30 8 146.2 9.68 8 9.44 125 30.9 0.60 3 11.0 0.28 8 163.6 9.45 9 9.54 119 30.7 0.76 6 12.1 0.30 7 156.6 7.94 10 9.77 127 30.5 0.55 7 12.8 0.32 11 169.2 8.02 11 9.82 126 33.3 0.73 3 10.3 0.23 4 112.4 9.01 12 10.16 144 33.2 0.70 4 12.0 0.29 8 180.4 11.70 13 10.20 139 32.9 0.74 6 11.7 0.24 5 150.5 7.55 14 10.20 137 34.0 0.57 6 12.7 0.29 8 169.5 9.49 15 10.31 135 32.6 1.12 3 10.3 0.29 9 163.0 7.93 16 10.34 118 31.1 0.67 4 13.1 0.37 8 147.9 7.86 17 10.37 136 33.3 0.71 1 12.0 0.29 8 175.3 10.52 18 10.64 137 34.8 0.62 5 12.9 0.29 9 152.9 8.43 19 10.74 130 33.0 0.54 5 14.5 0.30 7 156.9 6.62 20 10.76 135 32.4 0.79 7 12.0 0.31 9 164.3 8.92 Ave 9.56 128 31.4 0.66 4 11.7 0.28 8 154.0 8.72 +/- 0.96 9 1.9 0.14 2 1.1 0.04 2 15.2 1.25 Min 7.46 111 28.0 0.46 1 10.0 0.20 4 112.4 6.62 Max 10.76 144 34.8 1.12 7 14.5 0.37 11 180.4 11.70 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 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, 1577 upper limits, 2017 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 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 : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 784 with multiple volume contributions : 179 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 42 with assignment : 1052 with unique assignment : 872 with multiple assignment : 180 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 923 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 1908 with multiple volume contributions : 312 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 101 with assignment : 2598 with unique assignment : 2183 with multiple assignment : 415 with reference assignment : 1605 with identical reference assignment : 1319 with compatible reference assignment : 276 with incompatible reference assignment : 10 with additional reference assignment : 0 with additional assignment : 993 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 2.9 HN LYS+ 65 3.0 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 166 with multiple volume contributions : 34 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 189 with multiple assignment : 33 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1293 of 4771 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.13E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3204 of 4771 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.35E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 274 of 4771 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.76E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4771 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1283 of 4737 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 902 upper limits added, 0/2 at lower/upper bound, average 3.96 A. - candid: write upl n15no_edit2-cycle6.upl Distance constraint file "n15no_edit2-cycle6.upl" written, 902 upper limits, 1069 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.3% 3.00-3.99 A: 459 50.9% 4.00-4.99 A: 414 45.9% 5.00-5.99 A: 8 0.9% 6.00- A: 0 0.0% All: 902 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3185 of 4737 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.45E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2053 upper limits added, 53/22 at lower/upper bound, average 3.51 A. - candid: write upl c13no_edit2-cycle6.upl Distance constraint file "c13no_edit2-cycle6.upl" written, 2053 upper limits, 2326 assignments. - candid: caltab Distance constraints: -2.99 A: 377 18.4% 3.00-3.99 A: 1297 63.2% 4.00-4.99 A: 339 16.5% 5.00-5.99 A: 40 1.9% 6.00- A: 0 0.0% All: 2053 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 269 of 4737 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.74E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 179 upper limits added, 0/0 at lower/upper bound, average 4.04 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 179 upper limits, 207 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 74 41.3% 4.00-4.99 A: 104 58.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 179 100.0% - candid: distance delete 207 distance constraints deleted. - candid: read upl n15no_edit2-cycle6.upl append Distance constraint file "n15no_edit2-cycle6.upl" read, 902 upper limits, 1069 assignments. - candid: read upl c13no_edit2-cycle6.upl append Distance constraint file "c13no_edit2-cycle6.upl" read, 2053 upper limits, 2326 assignments. - candid: distance unique 915 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 179 upper limits, 207 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: distance multiple 686 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1468 upper limits, 1783 assignments. - candid: caltab Distance constraints: -2.99 A: 121 8.2% 3.00-3.99 A: 823 56.1% 4.00-4.99 A: 504 34.3% 5.00-5.99 A: 20 1.4% 6.00- A: 0 0.0% All: 1468 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 1468 upper limits, 1783 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 38 s, f = 2.57757. Structure annealed in 37 s, f = 3.26829. Structure annealed in 40 s, f = 298.294. Structure annealed in 38 s, f = 10.6210. Structure annealed in 38 s, f = 3.99665. Structure annealed in 38 s, f = 3.96129. Structure annealed in 38 s, f = 2.47434. Structure annealed in 38 s, f = 3.03311. Structure annealed in 38 s, f = 4.13290. Structure annealed in 38 s, f = 8.40829. Structure annealed in 37 s, f = 4.81651. Structure annealed in 37 s, f = 17.3107. Structure annealed in 38 s, f = 2.72086. Structure annealed in 38 s, f = 7.64809. Structure annealed in 37 s, f = 2.12258. Structure annealed in 37 s, f = 5.25551. Structure annealed in 38 s, f = 4.26963. Structure annealed in 38 s, f = 7.80432. Structure annealed in 38 s, f = 3.16476. Structure annealed in 38 s, f = 5.13109. Structure annealed in 38 s, f = 8.89649. Structure annealed in 38 s, f = 5.62557. Structure annealed in 38 s, f = 3.98989. Structure annealed in 38 s, f = 5.20196. Structure annealed in 38 s, f = 5.56404. Structure annealed in 37 s, f = 9.17636. Structure annealed in 38 s, f = 2.15526. Structure annealed in 38 s, f = 3.51107. Structure annealed in 38 s, f = 4.05388. Structure annealed in 38 s, f = 4.31627. Structure annealed in 37 s, f = 4.82619. Structure annealed in 37 s, f = 8.82833. Structure annealed in 38 s, f = 20.0168. Structure annealed in 38 s, f = 8.36799. Structure annealed in 37 s, f = 4.62232. Structure annealed in 38 s, f = 9.22403. Structure annealed in 37 s, f = 3.82115. Structure annealed in 38 s, f = 3.77620. Structure annealed in 38 s, f = 2.68844. Structure annealed in 38 s, f = 4.15857. Structure annealed in 37 s, f = 2.58454. Structure annealed in 38 s, f = 12.2299. Structure annealed in 38 s, f = 8.94807. Structure annealed in 38 s, f = 3.45772. Structure annealed in 37 s, f = 7.63067. Structure annealed in 37 s, f = 4.40316. Structure annealed in 38 s, f = 5.07416. Structure annealed in 38 s, f = 3.88216. Structure annealed in 38 s, f = 2.33661. Structure annealed in 37 s, f = 14.3173. Structure annealed in 38 s, f = 16.7136. Structure annealed in 37 s, f = 3.89365. Structure annealed in 37 s, f = 3.21797. Structure annealed in 37 s, f = 3.60656. Structure annealed in 38 s, f = 10.9916. Structure annealed in 37 s, f = 3.05171. Structure annealed in 39 s, f = 25.4602. Structure annealed in 38 s, f = 5.77785. Structure annealed in 38 s, f = 10.1246. Structure annealed in 38 s, f = 15.7543. Structure annealed in 37 s, f = 4.96538. Structure annealed in 37 s, f = 10.2509. Structure annealed in 38 s, f = 3.55725. Structure annealed in 37 s, f = 2.92457. Structure annealed in 38 s, f = 2.99584. Structure annealed in 38 s, f = 4.51929. Structure annealed in 38 s, f = 8.64613. Structure annealed in 38 s, f = 16.9270. Structure annealed in 39 s, f = 2.57212. Structure annealed in 38 s, f = 6.29773. Structure annealed in 38 s, f = 4.56069. Structure annealed in 38 s, f = 2.59451. Structure annealed in 37 s, f = 6.43778. Structure annealed in 37 s, f = 5.67735. Structure annealed in 37 s, f = 3.02929. Structure annealed in 38 s, f = 2.63770. Structure annealed in 38 s, f = 18.3997. Structure annealed in 38 s, f = 4.27917. Structure annealed in 39 s, f = 31.5059. Structure annealed in 39 s, f = 5.56873. Structure annealed in 38 s, f = 13.6528. Structure annealed in 37 s, f = 7.86484. Structure annealed in 38 s, f = 3.15408. Structure annealed in 38 s, f = 3.42313. Structure annealed in 38 s, f = 8.17736. Structure annealed in 38 s, f = 6.60789. Structure annealed in 38 s, f = 5.33350. Structure annealed in 37 s, f = 3.71119. Structure annealed in 39 s, f = 50.1262. Structure annealed in 38 s, f = 1.87885. Structure annealed in 37 s, f = 3.09585. Structure annealed in 38 s, f = 14.0316. Structure annealed in 37 s, f = 6.09400. Structure annealed in 37 s, f = 3.11460. Structure annealed in 37 s, f = 4.07715. Structure annealed in 37 s, f = 2.35657. Structure annealed in 38 s, f = 16.1806. Structure annealed in 37 s, f = 7.79130. Structure annealed in 38 s, f = 4.20382. Structure annealed in 38 s, f = 7.83344. 100 structures finished in 386 s (3 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 1.88 19 7.1 0.41 2 5.0 0.29 0 66.1 4.89 2 2.12 24 8.5 0.44 0 5.1 0.16 3 75.7 7.39 3 2.16 25 8.9 0.39 1 5.1 0.23 0 68.6 4.53 4 2.34 28 8.8 0.32 1 5.7 0.29 5 85.8 6.69 5 2.36 30 9.8 0.39 1 5.3 0.23 3 85.2 6.47 6 2.47 30 9.7 0.41 1 5.9 0.20 1 80.9 5.23 7 2.57 37 10.9 0.30 0 6.0 0.19 3 85.6 6.18 8 2.58 31 9.4 0.42 1 5.4 0.27 2 88.2 5.78 9 2.58 36 10.1 0.41 2 5.9 0.29 2 86.3 5.53 10 2.59 37 9.6 0.33 0 7.1 0.20 2 93.4 5.88 11 2.64 32 10.8 0.36 0 5.3 0.19 3 71.7 6.03 12 2.69 32 11.3 0.39 0 5.4 0.20 2 74.9 5.58 13 2.72 35 10.6 0.36 1 6.9 0.23 7 111.7 6.55 14 2.92 36 10.8 0.38 1 6.4 0.21 3 88.3 7.32 15 3.00 39 10.6 0.38 2 7.2 0.31 4 97.6 7.78 16 3.03 40 11.5 0.30 1 5.8 0.23 9 118.3 7.16 17 3.03 45 11.3 0.42 1 7.0 0.21 3 91.1 7.77 18 3.05 40 11.3 0.38 0 6.1 0.20 1 72.2 5.16 19 3.10 43 11.2 0.55 1 6.7 0.29 1 77.4 5.16 20 3.11 42 12.0 0.41 0 5.7 0.19 5 96.9 6.49 Ave 2.65 34 10.2 0.39 1 5.9 0.23 3 85.8 6.18 +/- 0.35 7 1.2 0.05 1 0.7 0.04 2 13.2 0.94 Min 1.88 19 7.1 0.30 0 5.0 0.16 0 66.1 4.53 Max 3.11 45 12.0 0.55 2 7.2 0.31 9 118.3 7.78 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 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, 1468 upper limits, 1783 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 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 : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 958 with multiple volume contributions : 0 eliminated by violation filter : 5 Peaks: selected : 1094 without assignment : 60 with assignment : 1034 with unique assignment : 1034 with multiple assignment : 0 with reference assignment : 129 with identical reference assignment : 128 with compatible reference assignment : 0 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 905 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.5 HN LYS+ 99 2.8 HN LYS+ 102 3.0 Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 2212 with multiple volume contributions : 0 eliminated by violation filter : 8 Peaks: selected : 2699 without assignment : 112 with assignment : 2587 with unique assignment : 2587 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1574 with compatible reference assignment : 0 with incompatible reference assignment : 30 with additional reference assignment : 1 with additional assignment : 983 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.6 QD2 LEU 40 2.6 HN LYS+ 65 3.0 HA LEU 73 2.6 QG2 VAL 107 2.6 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 199 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 240 without assignment : 22 with assignment : 218 with unique assignment : 218 with multiple assignment : 0 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 186 Atoms with eliminated volume contribution > 2.5: QD PHE 97 2.5 - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1094 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 2699 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.84E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 240 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.30E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4033 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1094 of 4033 assignments selected. - candid: write peaks n15no_edit2-cycle7.peaks Peak list "n15no_edit2-cycle7.peaks" written, 1094 peaks, 1010 assignments. - candid: write peaks n15no_edit2-cycle7-ref.peaks reference Peak list "n15no_edit2-cycle7-ref.peaks" written, 1094 peaks, 129 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.13E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 881 upper limits added, 0/2 at lower/upper bound, average 4.00 A. - candid: write upl n15no_edit2-cycle7.upl Distance constraint file "n15no_edit2-cycle7.upl" written, 881 upper limits, 881 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.8% 3.00-3.99 A: 427 48.5% 4.00-4.99 A: 421 47.8% 5.00-5.99 A: 17 1.9% 6.00- A: 0 0.0% All: 881 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 2699 of 4033 assignments selected. - candid: write peaks c13no_edit2-cycle7.peaks Peak list "c13no_edit2-cycle7.peaks" written, 2699 peaks, 2496 assignments. - candid: write peaks c13no_edit2-cycle7-ref.peaks reference Peak list "c13no_edit2-cycle7-ref.peaks" written, 2699 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.70E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2031 upper limits added, 45/23 at lower/upper bound, average 3.56 A. - candid: write upl c13no_edit2-cycle7.upl Distance constraint file "c13no_edit2-cycle7.upl" written, 2031 upper limits, 2031 assignments. - candid: caltab Distance constraints: -2.99 A: 337 16.6% 3.00-3.99 A: 1268 62.4% 4.00-4.99 A: 380 18.7% 5.00-5.99 A: 46 2.3% 6.00- A: 0 0.0% All: 2031 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 240 of 4033 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 240 peaks, 210 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 240 peaks, 32 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.38E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 178 upper limits added, 0/0 at lower/upper bound, average 4.00 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 178 upper limits, 178 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 80 44.9% 4.00-4.99 A: 97 54.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 178 100.0% - candid: distance delete 178 distance constraints deleted. - candid: read upl n15no_edit2-cycle7.upl append Distance constraint file "n15no_edit2-cycle7.upl" read, 881 upper limits, 881 assignments. - candid: read upl c13no_edit2-cycle7.upl append Distance constraint file "c13no_edit2-cycle7.upl" read, 2031 upper limits, 2031 assignments. - candid: distance unique 1056 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 178 upper limits, 178 assignments. - candid: distance unique 77 duplicate distance constraints deleted. - candid: distance multiple 611 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1346 upper limits, 1346 assignments. - candid: caltab Distance constraints: -2.99 A: 98 7.3% 3.00-3.99 A: 734 54.5% 4.00-4.99 A: 489 36.3% 5.00-5.99 A: 25 1.9% 6.00- A: 0 0.0% All: 1346 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 at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 1346 upper limits, 1346 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 36 s, f = 1.82310. Structure annealed in 36 s, f = 19.2592. Structure annealed in 36 s, f = 5.63764. Structure annealed in 36 s, f = 7.23647. Structure annealed in 35 s, f = 3.02518. Structure annealed in 35 s, f = 7.68197. Structure annealed in 35 s, f = 3.09325. Structure annealed in 36 s, f = 3.04740. Structure annealed in 35 s, f = 7.69019. Structure annealed in 36 s, f = 6.34377. Structure annealed in 35 s, f = 9.54922. Structure annealed in 35 s, f = 8.61394. Structure annealed in 36 s, f = 3.33968. Structure annealed in 36 s, f = 4.55991. Structure annealed in 36 s, f = 6.59678. Structure annealed in 36 s, f = 9.02555. Structure annealed in 35 s, f = 5.31349. Structure annealed in 35 s, f = 4.03532. Structure annealed in 36 s, f = 10.2416. Structure annealed in 36 s, f = 7.05729. Structure annealed in 35 s, f = 5.40819. Structure annealed in 35 s, f = 6.42515. Structure annealed in 36 s, f = 3.08760. Structure annealed in 35 s, f = 5.30738. Structure annealed in 35 s, f = 12.9456. Structure annealed in 36 s, f = 18.6553. Structure annealed in 35 s, f = 6.21054. Structure annealed in 36 s, f = 4.42035. Structure annealed in 36 s, f = 10.3866. Structure annealed in 36 s, f = 7.91782. Structure annealed in 35 s, f = 4.11355. Structure annealed in 36 s, f = 2.58014. Structure annealed in 36 s, f = 2.81740. Structure annealed in 36 s, f = 5.80514. Structure annealed in 35 s, f = 8.81790. Structure annealed in 35 s, f = 4.65969. Structure annealed in 36 s, f = 59.5442. Structure annealed in 36 s, f = 13.6041. Structure annealed in 35 s, f = 3.89627. Structure annealed in 36 s, f = 2.44916. Structure annealed in 35 s, f = 2.56976. Structure annealed in 35 s, f = 15.4966. Structure annealed in 36 s, f = 14.3902. Structure annealed in 36 s, f = 26.3419. Structure annealed in 36 s, f = 3.34992. Structure annealed in 35 s, f = 12.8638. Structure annealed in 36 s, f = 3.92830. Structure annealed in 36 s, f = 6.02004. Structure annealed in 36 s, f = 3.98953. Structure annealed in 36 s, f = 6.84157. Structure annealed in 35 s, f = 5.45230. Structure annealed in 36 s, f = 6.99450. Structure annealed in 36 s, f = 4.34565. Structure annealed in 36 s, f = 7.56570. Structure annealed in 36 s, f = 9.61951. Structure annealed in 35 s, f = 14.2804. Structure annealed in 36 s, f = 4.44165. Structure annealed in 36 s, f = 4.76182. Structure annealed in 36 s, f = 3.19482. Structure annealed in 36 s, f = 4.11684. Structure annealed in 36 s, f = 4.57623. Structure annealed in 36 s, f = 3.42361. Structure annealed in 35 s, f = 3.74732. Structure annealed in 36 s, f = 3.66506. Structure annealed in 35 s, f = 2.23475. Structure annealed in 35 s, f = 5.76089. Structure annealed in 36 s, f = 10.9932. Structure annealed in 36 s, f = 4.77828. Structure annealed in 36 s, f = 7.31227. Structure annealed in 36 s, f = 7.48646. Structure annealed in 35 s, f = 7.40985. Structure annealed in 35 s, f = 4.35601. Structure annealed in 35 s, f = 4.78351. Structure annealed in 35 s, f = 2.03964. Structure annealed in 35 s, f = 7.80690. Structure annealed in 35 s, f = 3.15400. Structure annealed in 36 s, f = 6.75853. Structure annealed in 36 s, f = 6.95482. Structure annealed in 36 s, f = 13.1918. Structure annealed in 37 s, f = 3.10275. Structure annealed in 35 s, f = 6.25360. Structure annealed in 36 s, f = 20.7466. Structure annealed in 35 s, f = 6.52763. Structure annealed in 36 s, f = 6.70668. Structure annealed in 35 s, f = 14.6638. Structure annealed in 35 s, f = 4.36041. Structure annealed in 36 s, f = 4.48683. Structure annealed in 36 s, f = 6.52354. Structure annealed in 36 s, f = 27.0852. Structure annealed in 36 s, f = 4.52918. Structure annealed in 36 s, f = 2.53350. Structure annealed in 35 s, f = 3.84658. Structure annealed in 35 s, f = 5.18611. Structure annealed in 35 s, f = 5.49433. Structure annealed in 36 s, f = 4.34047. Structure annealed in 36 s, f = 4.12361. Structure annealed in 36 s, f = 2.03140. Structure annealed in 36 s, f = 4.05564. Structure annealed in 35 s, f = 3.62062. Structure annealed in 36 s, f = 4.08143. 100 structures finished in 364 s (3 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 1.82 28 8.6 0.35 1 4.8 0.21 2 57.5 5.07 2 2.03 32 8.8 0.49 1 4.1 0.27 2 62.0 5.47 3 2.04 32 9.6 0.50 0 4.1 0.15 2 63.5 6.02 4 2.23 28 8.5 0.51 1 5.1 0.21 0 92.6 4.93 5 2.45 33 10.4 0.48 0 4.9 0.17 3 89.9 7.10 6 2.53 32 10.3 0.37 0 5.2 0.20 4 102.3 7.45 7 2.57 37 10.1 0.43 1 5.8 0.23 0 64.4 4.92 8 2.58 41 10.5 0.35 1 5.7 0.22 1 79.6 7.26 9 2.82 38 10.7 0.49 0 6.2 0.20 6 99.7 7.35 10 3.03 37 11.8 0.46 1 6.1 0.27 2 86.1 5.22 11 3.05 35 11.3 0.60 1 5.2 0.21 0 60.3 4.25 12 3.09 37 11.5 0.52 0 5.9 0.18 3 83.8 5.44 13 3.09 42 11.9 0.62 1 5.6 0.21 1 74.7 5.06 14 3.10 30 10.5 0.66 1 5.0 0.25 0 60.3 4.32 15 3.15 35 11.7 0.57 0 4.7 0.20 1 78.8 6.01 16 3.19 32 10.8 0.58 1 5.4 0.20 3 73.1 7.55 17 3.34 35 11.6 0.61 2 5.1 0.25 2 83.1 5.49 18 3.35 43 12.2 0.49 1 6.1 0.24 1 92.5 5.18 19 3.42 44 11.8 0.53 1 6.0 0.26 2 81.4 5.25 20 3.62 53 13.0 0.63 0 6.8 0.18 4 88.0 7.42 Ave 2.83 36 10.8 0.51 1 5.4 0.22 2 78.7 5.84 +/- 0.50 6 1.2 0.09 1 0.7 0.03 2 13.4 1.08 Min 1.82 28 8.5 0.35 0 4.1 0.15 0 57.5 4.25 Max 3.62 53 13.0 0.66 2 6.8 0.27 6 102.3 7.55 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Aug-2004 15:21:41