11-Aug-2004 13:02:31 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_edit,c13no_edit,c13noar prot=at3g51030_unfold calcul ation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_edit,c13no_edit,c13noar prot=at3g51030_unfold ------------------------------------------------------------ Peak list : n15no_edit 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_edit Peak list "n15no_edit.peaks" read, 1095 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_edit 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_edit Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : 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_edit.peaks Peak list "n15no_edit.peaks" read, 1095 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_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 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 4035 peaks set. - candid:loadlists: peaks select none 0 of 4035 peaks, 0 of 4035 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4035 peaks deleted. - candid:loadlists: peaks select "! *, *" 4035 of 4035 peaks, 4035 of 4035 assignments selected. - candid: peaks select " ** list=1" 1095 of 4035 peaks, 2955 of 9531 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" 921 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no_edit-cycle1.upl Distance constraint file "n15no_edit-cycle1.upl" written, 921 upper limits, 2759 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.3% 3.00-3.99 A: 475 51.6% 4.00-4.99 A: 420 45.6% 5.00-5.99 A: 5 0.5% 6.00- A: 0 0.0% All: 921 100.0% - candid: peaks select " ** list=2" 2700 of 4035 peaks, 5915 of 9531 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.94E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2147 upper limits added, 36/29 at lower/upper bound, average 3.73 A. - candid: write upl c13no_edit-cycle1.upl Distance constraint file "c13no_edit-cycle1.upl" written, 2147 upper limits, 5149 assignments. - candid: caltab Distance constraints: -2.99 A: 246 11.5% 3.00-3.99 A: 1190 55.4% 4.00-4.99 A: 649 30.2% 5.00-5.99 A: 62 2.9% 6.00- A: 0 0.0% All: 2147 100.0% - candid: peaks select " ** list=3" 240 of 4035 peaks, 661 of 9531 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_edit-cycle1.upl append Distance constraint file "n15no_edit-cycle1.upl" read, 921 upper limits, 2759 assignments. - candid: read upl c13no_edit-cycle1.upl append Distance constraint file "c13no_edit-cycle1.upl" read, 2147 upper limits, 5149 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 6 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 351 of 3003 distance constraints, 1170 of 8155 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 351 constraints: 3 unchanged, 348 combined, 0 deleted. - candid: distance select "*, *" 3003 of 3003 distance constraints, 9396 of 9396 assignments selected. - candid: distance multiple 1077 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1926 upper limits, 7146 assignments. - candid: caltab Distance constraints: -2.99 A: 90 4.7% 3.00-3.99 A: 1267 65.8% 4.00-4.99 A: 543 28.2% 5.00-5.99 A: 26 1.3% 6.00- A: 0 0.0% All: 1926 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, 1926 upper limits, 7146 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. 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 63 s, f = 130.633. Structure annealed in 62 s, f = 171.781. Structure annealed in 63 s, f = 128.733. Structure annealed in 63 s, f = 161.130. Structure annealed in 62 s, f = 147.783. Structure annealed in 62 s, f = 104.950. Structure annealed in 62 s, f = 67.2816. Structure annealed in 63 s, f = 160.125. Structure annealed in 61 s, f = 125.358. Structure annealed in 63 s, f = 133.855. Structure annealed in 62 s, f = 164.764. Structure annealed in 63 s, f = 154.291. Structure annealed in 62 s, f = 115.799. Structure annealed in 64 s, f = 238.534. Structure annealed in 63 s, f = 104.897. Structure annealed in 63 s, f = 168.042. Structure annealed in 62 s, f = 183.067. Structure annealed in 63 s, f = 177.097. Structure annealed in 62 s, f = 156.034. Structure annealed in 62 s, f = 81.8889. Structure annealed in 62 s, f = 215.828. Structure annealed in 63 s, f = 193.585. Structure annealed in 62 s, f = 158.679. Structure annealed in 62 s, f = 133.096. Structure annealed in 63 s, f = 117.720. Structure annealed in 62 s, f = 115.924. Structure annealed in 65 s, f = 281.226. Structure annealed in 62 s, f = 121.910. Structure annealed in 63 s, f = 188.399. Structure annealed in 61 s, f = 87.9955. Structure annealed in 64 s, f = 196.298. Structure annealed in 62 s, f = 136.912. Structure annealed in 62 s, f = 114.387. Structure annealed in 63 s, f = 239.029. Structure annealed in 62 s, f = 75.6896. Structure annealed in 61 s, f = 105.140. Structure annealed in 62 s, f = 156.213. Structure annealed in 64 s, f = 210.653. Structure annealed in 63 s, f = 142.271. Structure annealed in 63 s, f = 133.668. Structure annealed in 62 s, f = 183.273. Structure annealed in 62 s, f = 133.998. Structure annealed in 63 s, f = 202.706. Structure annealed in 63 s, f = 150.992. Structure annealed in 62 s, f = 119.391. Structure annealed in 62 s, f = 190.376. Structure annealed in 63 s, f = 230.145. Structure annealed in 62 s, f = 164.749. Structure annealed in 63 s, f = 125.393. Structure annealed in 64 s, f = 214.094. Structure annealed in 63 s, f = 159.705. Structure annealed in 61 s, f = 65.2196. Structure annealed in 62 s, f = 154.002. Structure annealed in 64 s, f = 227.973. Structure annealed in 63 s, f = 181.040. Structure annealed in 62 s, f = 183.448. Structure annealed in 62 s, f = 155.603. Structure annealed in 63 s, f = 146.443. Structure annealed in 62 s, f = 77.1611. Structure annealed in 63 s, f = 179.315. Structure annealed in 62 s, f = 232.852. Structure annealed in 62 s, f = 143.075. Structure annealed in 62 s, f = 173.972. Structure annealed in 63 s, f = 248.626. Structure annealed in 63 s, f = 140.582. Structure annealed in 62 s, f = 234.509. Structure annealed in 62 s, f = 133.459. Structure annealed in 63 s, f = 183.244. Structure annealed in 63 s, f = 138.642. Structure annealed in 63 s, f = 205.835. Structure annealed in 62 s, f = 186.025. Structure annealed in 62 s, f = 76.5337. Structure annealed in 62 s, f = 86.7506. Structure annealed in 62 s, f = 108.328. Structure annealed in 64 s, f = 273.060. Structure annealed in 62 s, f = 141.401. Structure annealed in 63 s, f = 143.249. Structure annealed in 63 s, f = 203.340. Structure annealed in 62 s, f = 146.141. Structure annealed in 64 s, f = 199.825. Structure annealed in 63 s, f = 162.590. Structure annealed in 63 s, f = 172.186. Structure annealed in 63 s, f = 136.476. Structure annealed in 62 s, f = 159.115. Structure annealed in 62 s, f = 173.210. Structure annealed in 62 s, f = 141.255. Structure annealed in 64 s, f = 242.698. Structure annealed in 62 s, f = 158.194. Structure annealed in 62 s, f = 157.463. Structure annealed in 63 s, f = 220.823. Structure annealed in 61 s, f = 62.3296. Structure annealed in 62 s, f = 100.372. Structure annealed in 63 s, f = 208.520. Structure annealed in 62 s, f = 116.423. Structure annealed in 61 s, f = 137.830. Structure annealed in 63 s, f = 156.507. Structure annealed in 63 s, f = 157.232. Structure annealed in 62 s, f = 130.596. Structure annealed in 62 s, f = 177.183. Structure annealed in 60 s, f = 71.4959. 100 structures finished in 322 s (3 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 62.33 6 66.8 2.32 20 26.2 0.62 37 520.5 27.53 2 65.22 3 68.3 2.02 30 31.6 0.59 43 576.8 26.23 3 67.28 4 71.9 2.45 28 32.3 0.49 41 576.5 30.85 4 71.50 5 73.8 2.16 31 34.7 0.70 36 487.0 25.36 5 75.69 4 81.5 2.53 29 34.8 0.63 39 603.4 25.72 6 76.53 5 80.4 2.22 27 31.1 0.53 49 662.8 33.19 7 77.16 3 73.1 2.35 44 38.2 0.69 42 666.6 42.10 8 81.89 3 83.7 2.38 39 35.8 0.61 41 586.1 39.66 9 86.75 3 84.6 2.49 46 41.3 0.63 55 788.8 40.62 10 88.00 3 88.2 2.52 47 42.1 0.59 42 652.2 48.75 11 100.37 6 96.4 2.17 36 40.0 0.58 53 806.7 36.63 12 104.90 3 104.1 2.44 51 44.7 0.56 58 808.1 60.13 13 104.95 4 101.5 2.31 55 52.6 0.68 61 835.1 65.19 14 105.14 6 92.7 2.52 58 43.0 0.70 56 871.5 32.73 15 108.33 5 100.5 2.11 62 51.7 0.65 55 776.2 37.73 16 114.39 6 97.8 3.21 44 42.6 0.60 46 862.7 69.64 17 115.80 3 106.0 2.50 78 55.4 0.56 66 939.2 46.27 18 115.92 4 104.0 2.58 67 46.1 0.57 64 958.5 36.16 19 116.42 7 100.2 2.68 58 44.0 0.59 41 646.5 55.57 20 117.72 5 101.0 2.11 70 53.4 0.74 47 787.6 38.87 Ave 92.81 4 88.8 2.40 46 41.1 0.62 49 720.6 40.95 +/- 19.01 1 12.9 0.26 16 8.0 0.06 9 136.4 12.73 Min 62.33 3 66.8 2.02 20 26.2 0.49 36 487.0 25.36 Max 117.72 7 106.0 3.21 78 55.4 0.74 66 958.5 69.64 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, 1926 upper limits, 7146 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_edit.peaks Peak list "n15no_edit.peaks" read, 1095 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_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 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 4035 peaks set. - candid:loadlists: peaks select none 0 of 4035 peaks, 0 of 4035 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4035 peaks deleted. - candid:loadlists: peaks select "! *, *" 4035 of 4035 peaks, 4035 of 4035 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 : 1095 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 451 with multiple volume contributions : 513 eliminated by violation filter : 0 Peaks: selected : 1095 without assignment : 38 with assignment : 1057 with unique assignment : 559 with multiple assignment : 498 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 : 928 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2119 with given assignment possibilities : 0 with unique volume contribution : 1209 with multiple volume contributions : 1022 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 84 with assignment : 2616 with unique assignment : 1516 with multiple assignment : 1100 with reference assignment : 1605 with identical reference assignment : 1002 with compatible reference assignment : 595 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1011 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 : 68 with multiple volume contributions : 132 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 19 with assignment : 221 with unique assignment : 99 with multiple assignment : 122 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" 1095 of 4035 peaks, 2019 of 7091 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.47E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4035 peaks, 4529 of 7091 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.84E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4035 peaks, 543 of 7091 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7091 peaks deleted. - candid: peaks select ** 4035 of 4035 peaks, 4035 of 4035 assignments selected. - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1922 of 6833 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.95E+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_edit-cycle2.upl Distance constraint file "n15no_edit-cycle2.upl" written, 917 upper limits, 1722 assignments. - candid: caltab Distance constraints: -2.99 A: 33 3.6% 3.00-3.99 A: 503 54.9% 4.00-4.99 A: 380 41.4% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 917 100.0% - candid: peaks select " ** list=2" 2700 of 4035 peaks, 4383 of 6833 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.77E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2122 upper limits added, 80/18 at lower/upper bound, average 3.40 A. - candid: write upl c13no_edit-cycle2.upl Distance constraint file "c13no_edit-cycle2.upl" written, 2122 upper limits, 3592 assignments. - candid: caltab Distance constraints: -2.99 A: 509 24.0% 3.00-3.99 A: 1377 64.9% 4.00-4.99 A: 207 9.8% 5.00-5.99 A: 29 1.4% 6.00- A: 0 0.0% All: 2122 100.0% - candid: peaks select " ** list=3" 240 of 4035 peaks, 528 of 6833 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 186 upper limits added, 0/0 at lower/upper bound, average 4.48 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 186 upper limits, 473 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 24 12.9% 4.00-4.99 A: 144 77.4% 5.00-5.99 A: 18 9.7% 6.00- A: 0 0.0% All: 186 100.0% - candid: distance delete 473 distance constraints deleted. - candid: read upl n15no_edit-cycle2.upl append Distance constraint file "n15no_edit-cycle2.upl" read, 917 upper limits, 1722 assignments. - candid: read upl c13no_edit-cycle2.upl append Distance constraint file "c13no_edit-cycle2.upl" read, 2122 upper limits, 3592 assignments. - candid: distance unique 498 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 186 upper limits, 473 assignments. - candid: distance unique 29 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 300 of 2698 distance constraints, 842 of 5163 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 300 constraints: 0 unchanged, 300 combined, 0 deleted. - candid: distance select "*, *" 2698 of 2698 distance constraints, 6005 of 6005 assignments selected. - candid: distance multiple 796 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1902 upper limits, 4766 assignments. - candid: caltab Distance constraints: -2.99 A: 254 13.4% 3.00-3.99 A: 1218 64.0% 4.00-4.99 A: 407 21.4% 5.00-5.99 A: 23 1.2% 6.00- A: 0 0.0% All: 1902 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, 1902 upper limits, 4766 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. 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 52 s, f = 53.2662. Structure annealed in 52 s, f = 46.7370. Structure annealed in 53 s, f = 55.0866. Structure annealed in 54 s, f = 126.542. Structure annealed in 54 s, f = 211.816. Structure annealed in 53 s, f = 145.012. Structure annealed in 54 s, f = 150.164. Structure annealed in 54 s, f = 177.815. Structure annealed in 54 s, f = 131.477. Structure annealed in 53 s, f = 148.724. Structure annealed in 52 s, f = 79.8290. Structure annealed in 52 s, f = 40.7939. Structure annealed in 53 s, f = 63.9199. Structure annealed in 53 s, f = 46.1620. Structure annealed in 53 s, f = 135.504. Structure annealed in 53 s, f = 44.9760. Structure annealed in 54 s, f = 143.442. Structure annealed in 54 s, f = 125.273. Structure annealed in 52 s, f = 33.7606. Structure annealed in 54 s, f = 150.125. Structure annealed in 53 s, f = 96.0291. Structure annealed in 53 s, f = 114.608. Structure annealed in 52 s, f = 48.5205. Structure annealed in 52 s, f = 61.8818. Structure annealed in 55 s, f = 172.878. Structure annealed in 52 s, f = 140.242. Structure annealed in 54 s, f = 179.437. Structure annealed in 53 s, f = 86.3009. Structure annealed in 54 s, f = 140.772. Structure annealed in 54 s, f = 166.709. Structure annealed in 54 s, f = 178.189. Structure annealed in 54 s, f = 174.472. Structure annealed in 54 s, f = 154.773. Structure annealed in 53 s, f = 59.4386. Structure annealed in 53 s, f = 42.6698. Structure annealed in 54 s, f = 121.085. Structure annealed in 52 s, f = 47.8032. Structure annealed in 54 s, f = 169.815. Structure annealed in 54 s, f = 128.164. Structure annealed in 52 s, f = 38.8177. Structure annealed in 53 s, f = 135.672. Structure annealed in 54 s, f = 193.056. Structure annealed in 54 s, f = 152.716. Structure annealed in 52 s, f = 54.4325. Structure annealed in 52 s, f = 74.2656. Structure annealed in 53 s, f = 55.5460. Structure annealed in 52 s, f = 38.1256. Structure annealed in 53 s, f = 226.990. Structure annealed in 53 s, f = 156.358. Structure annealed in 52 s, f = 41.5547. Structure annealed in 53 s, f = 132.907. Structure annealed in 53 s, f = 38.6972. Structure annealed in 54 s, f = 140.979. Structure annealed in 52 s, f = 39.5468. Structure annealed in 54 s, f = 129.851. Structure annealed in 54 s, f = 153.619. Structure annealed in 54 s, f = 127.261. Structure annealed in 54 s, f = 154.902. Structure annealed in 54 s, f = 109.825. Structure annealed in 54 s, f = 111.849. Structure annealed in 52 s, f = 60.6715. Structure annealed in 54 s, f = 195.062. Structure annealed in 52 s, f = 48.9969. Structure annealed in 52 s, f = 39.1853. Structure annealed in 53 s, f = 156.446. Structure annealed in 53 s, f = 65.6832. Structure annealed in 53 s, f = 40.6234. Structure annealed in 53 s, f = 60.3279. Structure annealed in 52 s, f = 40.7173. Structure annealed in 53 s, f = 182.642. Structure annealed in 53 s, f = 58.3942. Structure annealed in 54 s, f = 177.880. Structure annealed in 52 s, f = 41.3405. Structure annealed in 52 s, f = 67.0693. Structure annealed in 54 s, f = 153.722. Structure annealed in 53 s, f = 73.5899. Structure annealed in 54 s, f = 145.269. Structure annealed in 54 s, f = 143.732. Structure annealed in 54 s, f = 151.662. Structure annealed in 55 s, f = 184.919. Structure annealed in 51 s, f = 52.3530. Structure annealed in 52 s, f = 63.8945. Structure annealed in 52 s, f = 45.5987. Structure annealed in 54 s, f = 147.507. Structure annealed in 52 s, f = 42.7976. Structure annealed in 54 s, f = 118.533. Structure annealed in 54 s, f = 154.025. Structure annealed in 52 s, f = 172.893. Structure annealed in 53 s, f = 48.2467. Structure annealed in 52 s, f = 44.0289. Structure annealed in 53 s, f = 49.2596. Structure annealed in 52 s, f = 49.9396. Structure annealed in 52 s, f = 56.4456. Structure annealed in 53 s, f = 95.6558. Structure annealed in 52 s, f = 52.0292. Structure annealed in 54 s, f = 157.315. Structure annealed in 53 s, f = 65.4142. Structure annealed in 53 s, f = 75.3362. Structure annealed in 53 s, f = 60.7755. Structure annealed in 53 s, f = 38.5842. 100 structures finished in 277 s (2 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 33.76 10 54.5 1.59 8 15.4 0.71 21 307.8 23.84 2 38.13 7 60.8 1.27 19 21.6 0.61 28 364.6 29.56 3 38.58 5 59.8 1.41 17 23.1 0.65 26 382.9 28.75 4 38.70 8 61.0 1.51 9 20.6 0.70 22 311.9 21.59 5 38.82 7 59.7 1.81 12 19.4 0.70 29 342.2 20.18 6 39.19 7 61.5 1.49 12 20.5 0.62 20 323.9 30.22 7 39.55 7 59.5 1.79 11 19.2 0.66 20 338.5 20.39 8 40.62 6 64.5 1.48 16 22.5 0.60 24 353.2 31.26 9 40.72 10 62.7 1.65 16 19.3 0.71 18 312.4 21.12 10 40.79 6 62.3 1.69 15 20.2 0.69 17 301.2 26.00 11 41.34 5 61.0 1.47 15 22.2 0.67 24 349.8 28.44 12 41.55 7 64.8 1.57 16 21.1 0.71 20 321.8 28.38 13 42.67 8 61.8 1.67 9 21.4 0.77 24 355.2 22.34 14 42.80 7 65.5 1.57 18 24.6 0.76 19 328.3 22.87 15 44.03 10 66.4 1.57 18 22.2 0.78 20 306.8 24.35 16 44.98 8 69.3 1.51 23 26.2 0.61 17 309.1 26.97 17 45.60 8 67.6 1.74 16 23.9 0.68 25 361.7 19.82 18 46.16 9 72.6 1.83 17 22.0 0.66 33 383.9 19.51 19 46.74 8 70.4 1.83 17 21.9 0.62 29 388.6 16.57 20 47.80 9 68.5 1.72 19 23.4 0.72 24 358.8 20.06 Ave 41.63 8 63.7 1.61 15 21.5 0.68 23 340.1 24.11 +/- 3.41 1 4.3 0.15 4 2.3 0.05 4 27.3 4.19 Min 33.76 5 54.5 1.27 8 15.4 0.60 17 301.2 16.57 Max 47.80 10 72.6 1.83 23 26.2 0.78 33 388.6 31.26 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, 1902 upper limits, 4766 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_edit.peaks Peak list "n15no_edit.peaks" read, 1095 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_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 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 4035 peaks set. - candid:loadlists: peaks select none 0 of 4035 peaks, 0 of 4035 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4035 peaks deleted. - candid:loadlists: peaks select "! *, *" 4035 of 4035 peaks, 4035 of 4035 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 : 1095 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 667 with multiple volume contributions : 297 eliminated by violation filter : 0 Peaks: selected : 1095 without assignment : 43 with assignment : 1052 with unique assignment : 766 with multiple assignment : 286 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 : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2119 with given assignment possibilities : 0 with unique volume contribution : 1744 with multiple volume contributions : 487 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 95 with assignment : 2605 with unique assignment : 2036 with multiple assignment : 569 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 : 1000 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 2.5 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 : 115 with multiple volume contributions : 85 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 19 with assignment : 221 with unique assignment : 144 with multiple assignment : 77 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" 1095 of 4035 peaks, 1438 of 5205 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.76E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3426 of 5205 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.24E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4035 peaks, 341 of 5205 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.83E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5205 peaks deleted. - candid: peaks select ** 4035 of 4035 peaks, 4035 of 4035 assignments selected. - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1426 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.39E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 909 upper limits added, 4/1 at lower/upper bound, average 3.73 A. - candid: write upl n15no_edit-cycle3.upl Distance constraint file "n15no_edit-cycle3.upl" written, 909 upper limits, 1218 assignments. - candid: caltab Distance constraints: -2.99 A: 66 7.3% 3.00-3.99 A: 540 59.4% 4.00-4.99 A: 302 33.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 909 100.0% - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3402 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.19E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2106 upper limits added, 120/12 at lower/upper bound, average 3.27 A. - candid: write upl c13no_edit-cycle3.upl Distance constraint file "c13no_edit-cycle3.upl" written, 2106 upper limits, 2595 assignments. - candid: caltab Distance constraints: -2.99 A: 662 31.4% 3.00-3.99 A: 1314 62.4% 4.00-4.99 A: 106 5.0% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2106 100.0% - candid: peaks select " ** list=3" 240 of 4035 peaks, 337 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.81E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 183 upper limits added, 0/0 at lower/upper bound, average 4.05 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 183 upper limits, 279 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 74 40.4% 4.00-4.99 A: 108 59.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 183 100.0% - candid: distance delete 279 distance constraints deleted. - candid: read upl n15no_edit-cycle3.upl append Distance constraint file "n15no_edit-cycle3.upl" read, 909 upper limits, 1218 assignments. - candid: read upl c13no_edit-cycle3.upl append Distance constraint file "c13no_edit-cycle3.upl" read, 2106 upper limits, 2595 assignments. - candid: distance unique 827 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 183 upper limits, 279 assignments. - candid: distance unique 47 duplicate distance constraints deleted. - candid: distance multiple 615 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1709 upper limits, 2414 assignments. - candid: caltab Distance constraints: -2.99 A: 319 18.7% 3.00-3.99 A: 1030 60.3% 4.00-4.99 A: 350 20.5% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1709 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, 1709 upper limits, 2414 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. 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 43 s, f = 51.9348. Structure annealed in 43 s, f = 47.7445. Structure annealed in 43 s, f = 51.3166. Structure annealed in 43 s, f = 97.0917. Structure annealed in 42 s, f = 49.7641. Structure annealed in 43 s, f = 52.3771. Structure annealed in 43 s, f = 50.8824. Structure annealed in 43 s, f = 47.7747. Structure annealed in 43 s, f = 51.1158. Structure annealed in 43 s, f = 52.9605. Structure annealed in 43 s, f = 49.5021. Structure annealed in 43 s, f = 53.0106. Structure annealed in 43 s, f = 49.1903. Structure annealed in 43 s, f = 46.8704. Structure annealed in 44 s, f = 56.0129. Structure annealed in 43 s, f = 50.5915. Structure annealed in 42 s, f = 48.0980. Structure annealed in 43 s, f = 58.6052. Structure annealed in 43 s, f = 46.5696. Structure annealed in 43 s, f = 47.8244. Structure annealed in 43 s, f = 48.7547. Structure annealed in 43 s, f = 61.8184. Structure annealed in 43 s, f = 52.6926. Structure annealed in 43 s, f = 51.8799. Structure annealed in 43 s, f = 43.7131. Structure annealed in 43 s, f = 55.8495. Structure annealed in 42 s, f = 49.3089. Structure annealed in 43 s, f = 53.6031. Structure annealed in 43 s, f = 56.4073. Structure annealed in 42 s, f = 50.5140. Structure annealed in 43 s, f = 48.7742. Structure annealed in 43 s, f = 48.5259. Structure annealed in 43 s, f = 73.1270. Structure annealed in 44 s, f = 48.0634. Structure annealed in 42 s, f = 47.8820. Structure annealed in 43 s, f = 53.4203. Structure annealed in 43 s, f = 48.0870. Structure annealed in 42 s, f = 55.7711. Structure annealed in 43 s, f = 73.0203. Structure annealed in 44 s, f = 80.4291. Structure annealed in 42 s, f = 49.6929. Structure annealed in 43 s, f = 63.9422. Structure annealed in 42 s, f = 48.7518. Structure annealed in 43 s, f = 48.8303. Structure annealed in 43 s, f = 48.4243. Structure annealed in 44 s, f = 46.9958. Structure annealed in 43 s, f = 50.7045. Structure annealed in 43 s, f = 50.8704. Structure annealed in 43 s, f = 46.4844. Structure annealed in 42 s, f = 55.9696. Structure annealed in 43 s, f = 52.2552. Structure annealed in 42 s, f = 46.7927. Structure annealed in 43 s, f = 77.7222. Structure annealed in 42 s, f = 50.0311. Structure annealed in 42 s, f = 49.7308. Structure annealed in 44 s, f = 59.4122. Structure annealed in 43 s, f = 44.4883. Structure annealed in 44 s, f = 52.5998. Structure annealed in 43 s, f = 62.2209. Structure annealed in 43 s, f = 47.6634. Structure annealed in 42 s, f = 51.3602. Structure annealed in 43 s, f = 46.3641. Structure annealed in 43 s, f = 51.2574. Structure annealed in 43 s, f = 54.4322. Structure annealed in 42 s, f = 46.8448. Structure annealed in 43 s, f = 42.2590. Structure annealed in 42 s, f = 50.9888. Structure annealed in 43 s, f = 82.0528. Structure annealed in 43 s, f = 51.7302. Structure annealed in 43 s, f = 62.7688. Structure annealed in 43 s, f = 66.9002. Structure annealed in 42 s, f = 68.0039. Structure annealed in 42 s, f = 44.9329. Structure annealed in 42 s, f = 49.9857. Structure annealed in 43 s, f = 50.1225. Structure annealed in 43 s, f = 50.4869. Structure annealed in 43 s, f = 50.3347. Structure annealed in 43 s, f = 46.0627. Structure annealed in 43 s, f = 45.8101. Structure annealed in 43 s, f = 54.5489. Structure annealed in 42 s, f = 52.4531. Structure annealed in 43 s, f = 49.1638. Structure annealed in 42 s, f = 57.5418. Structure annealed in 42 s, f = 43.9467. Structure annealed in 43 s, f = 49.3981. Structure annealed in 43 s, f = 53.4372. Structure annealed in 42 s, f = 49.2102. Structure annealed in 42 s, f = 59.3713. Structure annealed in 44 s, f = 47.0915. Structure annealed in 44 s, f = 56.1392. Structure annealed in 42 s, f = 53.3346. Structure annealed in 43 s, f = 51.6584. Structure annealed in 42 s, f = 44.8525. Structure annealed in 43 s, f = 56.0545. Structure annealed in 43 s, f = 54.1616. Structure annealed in 43 s, f = 47.4475. Structure annealed in 43 s, f = 58.8130. Structure annealed in 43 s, f = 49.0768. Structure annealed in 43 s, f = 69.9761. Structure annealed in 42 s, f = 48.6035. 100 structures finished in 224 s (2 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.26 25 78.3 1.21 19 24.4 0.29 21 286.6 18.96 2 43.71 24 78.8 1.28 19 25.3 0.35 23 309.4 16.18 3 43.95 23 83.8 1.21 17 26.6 0.31 25 304.3 15.36 4 44.49 21 82.9 1.22 16 24.2 0.32 24 339.1 18.84 5 44.85 26 82.8 1.21 23 26.8 0.36 20 274.2 21.21 6 44.93 21 78.2 1.37 26 27.8 0.37 24 322.1 17.62 7 45.81 26 84.7 1.21 27 27.6 0.38 23 303.6 16.50 8 46.06 22 84.5 1.34 20 26.8 0.37 21 306.0 16.92 9 46.36 24 82.1 1.37 22 27.8 0.49 28 361.7 15.85 10 46.48 26 83.1 1.33 21 27.2 0.37 25 302.1 19.64 11 46.57 27 80.7 1.34 20 27.2 0.39 23 306.6 17.92 12 46.79 22 84.5 1.29 24 29.2 0.38 21 300.9 18.62 13 46.84 25 86.6 1.34 27 28.2 0.31 23 276.8 16.75 14 46.87 26 84.6 1.37 19 26.4 0.31 21 271.3 17.03 15 47.00 30 85.1 1.21 14 24.2 0.28 21 301.9 18.28 16 47.09 27 82.7 1.44 19 26.9 0.36 22 329.2 19.47 17 47.45 25 83.1 1.32 15 25.4 0.33 23 326.1 18.67 18 47.66 27 85.1 1.35 26 28.3 0.32 24 295.1 18.08 19 47.74 24 86.6 1.28 26 29.7 0.32 27 320.9 19.12 20 47.77 25 84.2 1.41 26 27.7 0.35 21 316.2 18.11 Ave 46.04 25 83.1 1.30 21 26.9 0.35 23 307.7 17.96 +/- 1.49 2 2.4 0.07 4 1.5 0.05 2 21.6 1.41 Min 42.26 21 78.2 1.21 14 24.2 0.28 20 271.3 15.36 Max 47.77 30 86.6 1.44 27 29.7 0.49 28 361.7 21.21 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, 1709 upper limits, 2414 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_edit.peaks Peak list "n15no_edit.peaks" read, 1095 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_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 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 4035 peaks set. - candid:loadlists: peaks select none 0 of 4035 peaks, 0 of 4035 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4035 peaks deleted. - candid:loadlists: peaks select "! *, *" 4035 of 4035 peaks, 4035 of 4035 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 : 1095 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 691 with multiple volume contributions : 273 eliminated by violation filter : 0 Peaks: selected : 1095 without assignment : 43 with assignment : 1052 with unique assignment : 788 with multiple assignment : 264 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 : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2119 with given assignment possibilities : 0 with unique volume contribution : 1796 with multiple volume contributions : 435 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 91 with assignment : 2609 with unique assignment : 2082 with multiple assignment : 527 with reference assignment : 1605 with identical reference assignment : 1284 with compatible reference assignment : 313 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1004 Atoms with eliminated volume contribution > 2.5: HA HIS 22 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 : 130 with multiple volume contributions : 70 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 17 with assignment : 223 with unique assignment : 157 with multiple assignment : 66 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 : 191 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1400 of 5077 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.90E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3359 of 5077 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.15E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4035 peaks, 318 of 5077 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.38E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5077 peaks deleted. - candid: peaks select ** 4035 of 4035 peaks, 4035 of 4035 assignments selected. - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1393 of 5025 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.60E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 904 upper limits added, 6/1 at lower/upper bound, average 3.66 A. - candid: write upl n15no_edit-cycle4.upl Distance constraint file "n15no_edit-cycle4.upl" written, 904 upper limits, 1180 assignments. - candid: caltab Distance constraints: -2.99 A: 86 9.5% 3.00-3.99 A: 558 61.7% 4.00-4.99 A: 259 28.7% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 904 100.0% - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3329 of 5025 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.04E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2083 upper limits added, 130/11 at lower/upper bound, average 3.23 A. - candid: write upl c13no_edit-cycle4.upl Distance constraint file "c13no_edit-cycle4.upl" written, 2083 upper limits, 2499 assignments. - candid: caltab Distance constraints: -2.99 A: 713 34.2% 3.00-3.99 A: 1251 60.1% 4.00-4.99 A: 96 4.6% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2083 100.0% - candid: peaks select " ** list=3" 240 of 4035 peaks, 303 of 5025 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.32E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 179 upper limits added, 0/0 at lower/upper bound, average 3.69 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 179 upper limits, 241 assignments. - candid: caltab Distance constraints: -2.99 A: 6 3.4% 3.00-3.99 A: 134 74.9% 4.00-4.99 A: 39 21.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 179 100.0% - candid: distance delete 241 distance constraints deleted. - candid: read upl n15no_edit-cycle4.upl append Distance constraint file "n15no_edit-cycle4.upl" read, 904 upper limits, 1180 assignments. - candid: read upl c13no_edit-cycle4.upl append Distance constraint file "c13no_edit-cycle4.upl" read, 2083 upper limits, 2499 assignments. - candid: distance unique 858 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 179 upper limits, 241 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance multiple 594 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1663 upper limits, 2220 assignments. - candid: caltab Distance constraints: -2.99 A: 362 21.8% 3.00-3.99 A: 1025 61.6% 4.00-4.99 A: 266 16.0% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1663 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, 1663 upper limits, 2220 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. 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 = 48.2594. Structure annealed in 42 s, f = 47.0796. Structure annealed in 42 s, f = 39.8948. Structure annealed in 42 s, f = 39.0439. Structure annealed in 41 s, f = 32.7430. Structure annealed in 42 s, f = 106.596. Structure annealed in 41 s, f = 36.3609. Structure annealed in 42 s, f = 53.6377. Structure annealed in 41 s, f = 37.2016. Structure annealed in 41 s, f = 39.8887. Structure annealed in 41 s, f = 44.3760. Structure annealed in 42 s, f = 49.6066. Structure annealed in 42 s, f = 43.0841. Structure annealed in 42 s, f = 32.9816. Structure annealed in 42 s, f = 48.5999. Structure annealed in 43 s, f = 52.9842. Structure annealed in 42 s, f = 32.2174. Structure annealed in 42 s, f = 32.5833. Structure annealed in 41 s, f = 35.6576. Structure annealed in 42 s, f = 36.0251. Structure annealed in 41 s, f = 39.4680. Structure annealed in 41 s, f = 40.0302. Structure annealed in 41 s, f = 32.0472. Structure annealed in 42 s, f = 36.4794. Structure annealed in 42 s, f = 58.1046. Structure annealed in 41 s, f = 28.6715. Structure annealed in 41 s, f = 36.3086. Structure annealed in 41 s, f = 43.8967. Structure annealed in 41 s, f = 30.7727. Structure annealed in 41 s, f = 35.3834. Structure annealed in 41 s, f = 27.2863. Structure annealed in 41 s, f = 39.2893. Structure annealed in 42 s, f = 31.6852. Structure annealed in 41 s, f = 29.9437. Structure annealed in 42 s, f = 35.1601. Structure annealed in 41 s, f = 30.0524. Structure annealed in 41 s, f = 48.0123. Structure annealed in 42 s, f = 36.9810. Structure annealed in 42 s, f = 36.6627. Structure annealed in 42 s, f = 38.3078. Structure annealed in 41 s, f = 48.2628. Structure annealed in 42 s, f = 40.2544. Structure annealed in 42 s, f = 44.3250. Structure annealed in 41 s, f = 41.1017. Structure annealed in 41 s, f = 25.5008. Structure annealed in 41 s, f = 99.5751. Structure annealed in 42 s, f = 38.9142. Structure annealed in 42 s, f = 52.8420. Structure annealed in 41 s, f = 40.6711. Structure annealed in 41 s, f = 27.7654. Structure annealed in 41 s, f = 36.8307. Structure annealed in 41 s, f = 28.7584. Structure annealed in 42 s, f = 40.0089. Structure annealed in 42 s, f = 36.5403. Structure annealed in 42 s, f = 42.7504. Structure annealed in 42 s, f = 54.9590. Structure annealed in 42 s, f = 37.5280. Structure annealed in 42 s, f = 33.0638. Structure annealed in 43 s, f = 32.8226. Structure annealed in 42 s, f = 36.5071. Structure annealed in 41 s, f = 44.5860. Structure annealed in 41 s, f = 48.9244. Structure annealed in 42 s, f = 37.5260. Structure annealed in 41 s, f = 34.8675. Structure annealed in 41 s, f = 36.5985. Structure annealed in 41 s, f = 34.7628. Structure annealed in 41 s, f = 41.2182. Structure annealed in 41 s, f = 39.3597. Structure annealed in 42 s, f = 39.3464. Structure annealed in 42 s, f = 27.3305. Structure annealed in 41 s, f = 31.0391. Structure annealed in 41 s, f = 35.7663. Structure annealed in 42 s, f = 33.4676. Structure annealed in 42 s, f = 33.3200. Structure annealed in 41 s, f = 38.7363. Structure annealed in 41 s, f = 47.7658. Structure annealed in 42 s, f = 46.3305. Structure annealed in 41 s, f = 35.3517. Structure annealed in 42 s, f = 39.4936. Structure annealed in 42 s, f = 30.1205. Structure annealed in 41 s, f = 88.9555. Structure annealed in 41 s, f = 35.8261. Structure annealed in 41 s, f = 34.5995. Structure annealed in 41 s, f = 44.7707. Structure annealed in 42 s, f = 26.5252. Structure annealed in 41 s, f = 29.6655. Structure annealed in 41 s, f = 44.0177. Structure annealed in 41 s, f = 37.8917. Structure annealed in 41 s, f = 29.7788. Structure annealed in 41 s, f = 45.1436. Structure annealed in 42 s, f = 39.0484. Structure annealed in 41 s, f = 34.6605. Structure annealed in 42 s, f = 40.6171. Structure annealed in 41 s, f = 36.4794. Structure annealed in 42 s, f = 42.0439. Structure annealed in 42 s, f = 44.7446. Structure annealed in 42 s, f = 36.3537. Structure annealed in 41 s, f = 43.8664. Structure annealed in 41 s, f = 35.5079. Structure annealed in 41 s, f = 42.1898. 100 structures finished in 218 s (2 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.50 63 65.0 0.63 14 19.8 0.41 9 218.6 10.92 2 26.53 67 64.6 0.78 9 20.1 0.31 9 197.9 9.56 3 27.29 60 64.8 0.83 16 22.4 0.37 16 203.4 9.53 4 27.33 60 62.9 1.25 14 18.4 0.38 15 189.6 9.85 5 27.77 78 67.0 0.76 14 20.3 0.51 14 194.6 9.29 6 28.67 70 67.5 0.81 14 22.5 0.36 15 230.6 14.06 7 28.76 65 65.9 1.33 10 20.2 0.36 11 227.6 14.11 8 29.67 74 67.2 0.86 20 19.6 0.41 14 225.0 16.04 9 29.78 67 65.0 1.28 15 21.2 0.33 14 221.4 8.51 10 29.94 77 67.3 0.78 18 22.1 0.47 12 200.3 13.02 11 30.05 67 65.9 1.04 17 22.6 0.35 15 214.5 10.81 12 30.12 74 70.2 1.02 15 18.4 0.35 12 193.7 10.64 13 30.77 75 68.9 1.02 14 22.7 0.35 12 211.3 9.44 14 31.04 75 68.2 1.00 18 22.1 0.38 14 198.8 10.92 15 31.69 72 69.3 0.88 20 22.6 0.28 24 295.6 12.07 16 32.05 77 69.7 0.79 25 25.5 0.35 12 242.8 17.72 17 32.22 79 69.9 0.83 29 24.4 0.44 13 219.3 8.76 18 32.58 78 69.6 0.87 26 26.3 0.42 16 231.7 10.67 19 32.74 74 70.7 1.27 17 25.2 0.35 13 219.2 12.62 20 32.82 74 71.5 1.26 17 22.3 0.38 11 201.9 9.34 Ave 29.87 71 67.6 0.96 17 21.9 0.38 14 216.9 11.39 +/- 2.13 6 2.3 0.21 5 2.2 0.05 3 23.1 2.44 Min 25.50 60 62.9 0.63 9 18.4 0.28 9 189.6 8.51 Max 32.82 79 71.5 1.33 29 26.3 0.51 24 295.6 17.72 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, 1663 upper limits, 2220 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_edit.peaks Peak list "n15no_edit.peaks" read, 1095 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_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 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 4035 peaks set. - candid:loadlists: peaks select none 0 of 4035 peaks, 0 of 4035 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4035 peaks deleted. - candid:loadlists: peaks select "! *, *" 4035 of 4035 peaks, 4035 of 4035 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 : 1095 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 736 with multiple volume contributions : 228 eliminated by violation filter : 0 Peaks: selected : 1095 without assignment : 45 with assignment : 1050 with unique assignment : 829 with multiple assignment : 221 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 : 921 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 3.9 Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2119 with given assignment possibilities : 0 with unique volume contribution : 1847 with multiple volume contributions : 384 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 90 with assignment : 2610 with unique assignment : 2125 with multiple assignment : 485 with reference assignment : 1605 with identical reference assignment : 1298 with compatible reference assignment : 299 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1005 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 2.8 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 : 145 with multiple volume contributions : 55 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 172 with multiple assignment : 50 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" 1095 of 4035 peaks, 1351 of 4940 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.34E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3296 of 4940 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.75E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4035 peaks, 293 of 4940 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.89E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4940 peaks deleted. - candid: peaks select ** 4035 of 4035 peaks, 4035 of 4035 assignments selected. - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1345 of 4895 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.55E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 898 upper limits added, 4/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no_edit-cycle5.upl Distance constraint file "n15no_edit-cycle5.upl" written, 898 upper limits, 1126 assignments. - candid: caltab Distance constraints: -2.99 A: 63 7.0% 3.00-3.99 A: 533 59.4% 4.00-4.99 A: 301 33.5% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 898 100.0% - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3263 of 4895 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.42E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2067 upper limits added, 101/17 at lower/upper bound, average 3.32 A. - candid: write upl c13no_edit-cycle5.upl Distance constraint file "c13no_edit-cycle5.upl" written, 2067 upper limits, 2417 assignments. - candid: caltab Distance constraints: -2.99 A: 590 28.5% 3.00-3.99 A: 1309 63.3% 4.00-4.99 A: 144 7.0% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 2067 100.0% - candid: peaks select " ** list=3" 240 of 4035 peaks, 287 of 4895 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.76E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 3.76 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: 5 2.8% 3.00-3.99 A: 117 66.5% 4.00-4.99 A: 54 30.7% 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_edit-cycle5.upl append Distance constraint file "n15no_edit-cycle5.upl" read, 898 upper limits, 1126 assignments. - candid: read upl c13no_edit-cycle5.upl append Distance constraint file "c13no_edit-cycle5.upl" read, 2067 upper limits, 2417 assignments. - candid: distance unique 877 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 57 duplicate distance constraints deleted. - candid: distance multiple 623 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1584 upper limits, 2035 assignments. - candid: caltab Distance constraints: -2.99 A: 264 16.7% 3.00-3.99 A: 983 62.1% 4.00-4.99 A: 327 20.6% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1584 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, 1584 upper limits, 2035 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. 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 = 14.6389. Structure annealed in 40 s, f = 17.1308. Structure annealed in 40 s, f = 17.1775. Structure annealed in 40 s, f = 14.2853. Structure annealed in 39 s, f = 10.2923. Structure annealed in 40 s, f = 11.6295. Structure annealed in 39 s, f = 17.6316. Structure annealed in 40 s, f = 15.9576. Structure annealed in 40 s, f = 13.5223. Structure annealed in 40 s, f = 19.6667. Structure annealed in 38 s, f = 14.9779. Structure annealed in 39 s, f = 11.9410. Structure annealed in 40 s, f = 28.3285. Structure annealed in 40 s, f = 21.2726. Structure annealed in 40 s, f = 15.2443. Structure annealed in 41 s, f = 23.8326. Structure annealed in 40 s, f = 10.9159. Structure annealed in 40 s, f = 12.8702. Structure annealed in 40 s, f = 29.6521. Structure annealed in 40 s, f = 27.6065. Structure annealed in 40 s, f = 26.0242. Structure annealed in 40 s, f = 17.9467. Structure annealed in 40 s, f = 10.8329. Structure annealed in 40 s, f = 18.6888. Structure annealed in 40 s, f = 25.4883. Structure annealed in 40 s, f = 11.1425. Structure annealed in 39 s, f = 22.8129. Structure annealed in 40 s, f = 19.5176. Structure annealed in 39 s, f = 18.2957. Structure annealed in 40 s, f = 10.8233. Structure annealed in 40 s, f = 10.3331. Structure annealed in 39 s, f = 20.8450. Structure annealed in 40 s, f = 17.2026. Structure annealed in 40 s, f = 10.0804. Structure annealed in 40 s, f = 13.2087. Structure annealed in 40 s, f = 20.8382. Structure annealed in 40 s, f = 24.3439. Structure annealed in 40 s, f = 17.2889. Structure annealed in 39 s, f = 11.3355. Structure annealed in 40 s, f = 34.5028. Structure annealed in 39 s, f = 17.7492. Structure annealed in 40 s, f = 13.4727. Structure annealed in 40 s, f = 11.0461. Structure annealed in 40 s, f = 16.7752. Structure annealed in 39 s, f = 12.9456. Structure annealed in 39 s, f = 13.3485. Structure annealed in 40 s, f = 11.2419. Structure annealed in 41 s, f = 21.3800. Structure annealed in 40 s, f = 17.7152. Structure annealed in 40 s, f = 12.6085. Structure annealed in 40 s, f = 14.0736. Structure annealed in 40 s, f = 28.1106. Structure annealed in 40 s, f = 10.9124. Structure annealed in 40 s, f = 18.9671. Structure annealed in 41 s, f = 18.2919. Structure annealed in 40 s, f = 20.3240. Structure annealed in 40 s, f = 12.7379. Structure annealed in 40 s, f = 15.8007. Structure annealed in 40 s, f = 17.6699. Structure annealed in 41 s, f = 21.1418. Structure annealed in 39 s, f = 25.0402. Structure annealed in 40 s, f = 41.9918. Structure annealed in 40 s, f = 18.3165. Structure annealed in 39 s, f = 13.5913. Structure annealed in 39 s, f = 17.7437. Structure annealed in 40 s, f = 20.7312. Structure annealed in 40 s, f = 18.9355. Structure annealed in 39 s, f = 14.2238. Structure annealed in 40 s, f = 16.8233. Structure annealed in 40 s, f = 24.9329. Structure annealed in 40 s, f = 12.6228. Structure annealed in 39 s, f = 8.72717. Structure annealed in 40 s, f = 9.81391. Structure annealed in 39 s, f = 18.1759. Structure annealed in 40 s, f = 15.7509. Structure annealed in 40 s, f = 23.9035. Structure annealed in 39 s, f = 14.4384. Structure annealed in 40 s, f = 22.2062. Structure annealed in 40 s, f = 12.1338. Structure annealed in 41 s, f = 18.9629. Structure annealed in 39 s, f = 13.3295. Structure annealed in 39 s, f = 18.1179. Structure annealed in 39 s, f = 18.0095. Structure annealed in 40 s, f = 19.3990. Structure annealed in 40 s, f = 17.1421. Structure annealed in 40 s, f = 13.2258. Structure annealed in 41 s, f = 22.2398. Structure annealed in 40 s, f = 24.1988. Structure annealed in 40 s, f = 39.0602. Structure annealed in 39 s, f = 10.8289. Structure annealed in 40 s, f = 10.4730. Structure annealed in 40 s, f = 12.8450. Structure annealed in 39 s, f = 13.3376. Structure annealed in 40 s, f = 13.3427. Structure annealed in 40 s, f = 9.31485. Structure annealed in 40 s, f = 11.3758. Structure annealed in 40 s, f = 19.5129. Structure annealed in 39 s, f = 13.7181. Structure annealed in 40 s, f = 12.2543. Structure annealed in 40 s, f = 20.4146. 100 structures finished in 210 s (2 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.73 132 31.9 0.63 2 11.3 0.23 2 108.7 6.05 2 9.31 119 31.2 0.87 6 10.7 0.21 3 123.4 8.58 3 9.81 127 31.8 0.54 6 10.6 0.23 6 167.7 15.72 4 10.08 121 32.6 0.61 4 13.0 0.27 6 142.5 9.27 5 10.29 128 33.2 0.50 5 12.9 0.24 9 146.3 8.62 6 10.33 135 33.7 0.69 3 12.8 0.26 5 144.7 9.43 7 10.47 131 34.1 0.66 5 12.3 0.29 7 145.5 8.42 8 10.82 145 34.9 0.88 2 13.7 0.21 4 115.0 7.70 9 10.83 144 35.2 0.65 4 13.1 0.27 6 144.3 10.06 10 10.83 131 34.1 0.70 6 11.6 0.29 4 121.6 8.41 11 10.91 125 33.6 0.64 6 11.5 0.30 5 149.8 17.31 12 10.92 145 34.4 0.63 4 13.8 0.31 6 142.9 8.85 13 11.05 142 33.4 0.57 10 15.2 0.29 4 155.5 16.52 14 11.14 131 35.5 0.67 4 14.8 0.29 4 142.2 7.07 15 11.24 139 35.3 0.55 7 14.1 0.26 5 142.9 11.01 16 11.34 134 35.0 0.80 4 12.3 0.29 6 160.2 7.75 17 11.38 145 36.4 0.62 2 13.7 0.27 2 141.8 8.95 18 11.63 147 36.8 0.67 2 11.3 0.26 5 137.7 9.23 19 11.94 142 36.1 0.74 6 12.8 0.30 3 130.8 6.48 20 12.13 140 36.3 0.69 5 14.7 0.30 7 159.9 6.98 Ave 10.76 135 34.3 0.67 5 12.8 0.27 5 141.2 9.62 +/- 0.82 8 1.6 0.10 2 1.3 0.03 2 14.7 3.13 Min 8.73 119 31.2 0.50 2 10.6 0.21 2 108.7 6.05 Max 12.13 147 36.8 0.88 10 15.2 0.31 9 167.7 17.31 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, 1584 upper limits, 2035 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_edit.peaks Peak list "n15no_edit.peaks" read, 1095 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_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 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 4035 peaks set. - candid:loadlists: peaks select none 0 of 4035 peaks, 0 of 4035 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4035 peaks deleted. - candid:loadlists: peaks select "! *, *" 4035 of 4035 peaks, 4035 of 4035 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 : 1095 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 781 with multiple volume contributions : 183 eliminated by violation filter : 0 Peaks: selected : 1095 without assignment : 44 with assignment : 1051 with unique assignment : 870 with multiple assignment : 181 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: HN LYS+ 99 2.8 HN LYS+ 102 3.8 Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2119 with given assignment possibilities : 0 with unique volume contribution : 1929 with multiple volume contributions : 302 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 92 with assignment : 2608 with unique assignment : 2201 with multiple assignment : 407 with reference assignment : 1605 with identical reference assignment : 1323 with compatible reference assignment : 273 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 1003 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.9 QG2 VAL 41 3.0 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 : 163 with multiple volume contributions : 37 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 17 with assignment : 223 with unique assignment : 188 with multiple assignment : 35 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 : 191 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1301 of 4775 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3197 of 4775 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.42E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4035 peaks, 277 of 4775 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.51E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4775 peaks deleted. - candid: peaks select ** 4035 of 4035 peaks, 4035 of 4035 assignments selected. - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1291 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 897 upper limits added, 0/3 at lower/upper bound, average 3.90 A. - candid: write upl n15no_edit-cycle6.upl Distance constraint file "n15no_edit-cycle6.upl" written, 897 upper limits, 1071 assignments. - candid: caltab Distance constraints: -2.99 A: 27 3.0% 3.00-3.99 A: 481 53.6% 4.00-4.99 A: 385 42.9% 5.00-5.99 A: 4 0.4% 6.00- A: 0 0.0% All: 897 100.0% - candid: peaks select " ** list=2" 2700 of 4035 peaks, 3181 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.63E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2067 upper limits added, 48/23 at lower/upper bound, average 3.55 A. - candid: write upl c13no_edit-cycle6.upl Distance constraint file "c13no_edit-cycle6.upl" written, 2067 upper limits, 2335 assignments. - candid: caltab Distance constraints: -2.99 A: 348 16.8% 3.00-3.99 A: 1300 62.9% 4.00-4.99 A: 374 18.1% 5.00-5.99 A: 45 2.2% 6.00- A: 0 0.0% All: 2067 100.0% - candid: peaks select " ** list=3" 240 of 4035 peaks, 268 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.43E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 0/0 at lower/upper bound, average 4.00 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 177 upper limits, 204 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 78 44.1% 4.00-4.99 A: 97 54.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 204 distance constraints deleted. - candid: read upl n15no_edit-cycle6.upl append Distance constraint file "n15no_edit-cycle6.upl" read, 897 upper limits, 1071 assignments. - candid: read upl c13no_edit-cycle6.upl append Distance constraint file "c13no_edit-cycle6.upl" read, 2067 upper limits, 2335 assignments. - candid: distance unique 917 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 177 upper limits, 204 assignments. - candid: distance unique 64 duplicate distance constraints deleted. - candid: distance multiple 693 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1467 upper limits, 1779 assignments. - candid: caltab Distance constraints: -2.99 A: 115 7.8% 3.00-3.99 A: 822 56.0% 4.00-4.99 A: 511 34.8% 5.00-5.99 A: 19 1.3% 6.00- A: 0 0.0% All: 1467 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, 1467 upper limits, 1779 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. 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 = 4.07158. Structure annealed in 38 s, f = 2.68375. Structure annealed in 38 s, f = 10.7356. Structure annealed in 39 s, f = 3.21104. Structure annealed in 38 s, f = 4.09406. Structure annealed in 38 s, f = 5.10718. Structure annealed in 38 s, f = 10.3267. Structure annealed in 38 s, f = 3.22856. Structure annealed in 38 s, f = 3.21185. Structure annealed in 38 s, f = 3.06972. Structure annealed in 37 s, f = 4.01706. Structure annealed in 37 s, f = 3.67735. Structure annealed in 39 s, f = 31.9025. Structure annealed in 38 s, f = 2.66095. Structure annealed in 39 s, f = 7.94452. Structure annealed in 39 s, f = 7.89435. Structure annealed in 38 s, f = 6.30463. Structure annealed in 38 s, f = 7.74896. Structure annealed in 38 s, f = 2.15340. Structure annealed in 38 s, f = 7.67740. Structure annealed in 38 s, f = 3.51179. Structure annealed in 38 s, f = 4.31639. Structure annealed in 38 s, f = 2.07896. Structure annealed in 38 s, f = 3.93821. Structure annealed in 38 s, f = 4.02347. Structure annealed in 38 s, f = 4.76711. Structure annealed in 37 s, f = 7.27816. Structure annealed in 38 s, f = 5.09561. Structure annealed in 38 s, f = 2.77421. Structure annealed in 37 s, f = 2.06157. Structure annealed in 38 s, f = 13.0513. Structure annealed in 38 s, f = 3.43697. Structure annealed in 38 s, f = 8.71334. Structure annealed in 38 s, f = 6.80723. Structure annealed in 38 s, f = 6.28691. Structure annealed in 38 s, f = 9.89030. Structure annealed in 39 s, f = 9.77453. Structure annealed in 37 s, f = 2.77861. Structure annealed in 38 s, f = 5.20995. Structure annealed in 38 s, f = 3.21463. Structure annealed in 38 s, f = 5.51016. Structure annealed in 38 s, f = 2.86207. Structure annealed in 38 s, f = 11.2903. Structure annealed in 38 s, f = 6.08292. Structure annealed in 38 s, f = 4.32014. Structure annealed in 39 s, f = 3.16338. Structure annealed in 39 s, f = 10.5465. Structure annealed in 38 s, f = 3.16790. Structure annealed in 38 s, f = 3.96146. Structure annealed in 38 s, f = 11.0496. Structure annealed in 38 s, f = 4.74585. Structure annealed in 37 s, f = 3.53336. Structure annealed in 38 s, f = 6.79235. Structure annealed in 38 s, f = 2.93470. Structure annealed in 38 s, f = 11.5164. Structure annealed in 38 s, f = 7.67110. Structure annealed in 38 s, f = 3.74140. Structure annealed in 39 s, f = 7.27969. Structure annealed in 38 s, f = 2.99685. Structure annealed in 38 s, f = 7.53224. Structure annealed in 38 s, f = 4.86335. Structure annealed in 37 s, f = 2.94137. Structure annealed in 38 s, f = 7.01802. Structure annealed in 37 s, f = 6.48718. Structure annealed in 38 s, f = 2.91647. Structure annealed in 38 s, f = 12.4572. Structure annealed in 38 s, f = 2.66282. Structure annealed in 37 s, f = 3.83861. Structure annealed in 39 s, f = 3.09451. Structure annealed in 38 s, f = 2.43691. Structure annealed in 38 s, f = 3.39184. Structure annealed in 37 s, f = 5.68267. Structure annealed in 38 s, f = 11.1940. Structure annealed in 38 s, f = 3.75103. Structure annealed in 38 s, f = 7.26434. Structure annealed in 38 s, f = 6.72707. Structure annealed in 37 s, f = 5.14295. Structure annealed in 38 s, f = 3.72036. Structure annealed in 39 s, f = 4.03602. Structure annealed in 38 s, f = 4.36280. Structure annealed in 37 s, f = 4.07765. Structure annealed in 37 s, f = 4.14068. Structure annealed in 38 s, f = 3.35723. Structure annealed in 37 s, f = 3.85565. Structure annealed in 37 s, f = 2.93259. Structure annealed in 38 s, f = 3.22338. Structure annealed in 38 s, f = 14.0157. Structure annealed in 38 s, f = 22.9990. Structure annealed in 37 s, f = 8.73468. Structure annealed in 38 s, f = 2.48916. Structure annealed in 38 s, f = 4.58216. Structure annealed in 38 s, f = 2.48668. Structure annealed in 38 s, f = 4.00903. Structure annealed in 38 s, f = 7.10303. Structure annealed in 38 s, f = 22.0347. Structure annealed in 38 s, f = 9.19128. Structure annealed in 38 s, f = 23.5574. Structure annealed in 38 s, f = 2.69893. Structure annealed in 38 s, f = 5.98208. Structure annealed in 38 s, f = 11.7144. 100 structures finished in 200 s (2 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 2.06 24 8.3 0.53 1 4.6 0.30 4 76.2 6.40 2 2.08 30 9.5 0.35 2 5.5 0.22 0 75.1 4.87 3 2.15 22 7.5 0.56 2 4.6 0.29 3 83.6 7.18 4 2.44 26 9.4 0.39 1 6.3 0.28 1 69.2 6.93 5 2.49 37 10.3 0.29 1 6.4 0.22 1 78.0 5.59 6 2.49 34 10.7 0.26 2 5.4 0.21 2 65.4 7.02 7 2.66 29 9.2 0.38 3 6.3 0.24 1 73.0 6.52 8 2.66 29 9.1 0.50 2 5.3 0.31 2 89.4 8.19 9 2.68 26 9.1 0.73 3 4.7 0.22 2 74.8 8.85 10 2.70 42 10.5 0.39 2 6.1 0.24 0 54.2 3.55 11 2.77 39 10.2 0.39 3 6.5 0.27 0 63.7 3.43 12 2.78 32 9.6 0.37 3 6.4 0.27 2 85.6 7.42 13 2.86 34 10.7 0.55 0 6.5 0.20 2 71.3 7.47 14 2.92 35 11.1 0.36 4 6.4 0.28 2 82.5 6.73 15 2.93 33 10.0 0.54 1 5.2 0.30 2 77.2 5.50 16 2.93 36 10.6 0.59 1 5.2 0.29 4 95.4 6.33 17 2.94 26 9.1 0.72 3 5.0 0.25 2 68.6 8.31 18 3.00 36 10.4 0.64 2 5.7 0.24 3 84.8 7.67 19 3.07 40 11.3 0.39 1 6.7 0.20 2 70.9 6.27 20 3.09 30 10.2 0.51 2 6.3 0.30 4 89.0 6.62 Ave 2.69 32 9.9 0.47 2 5.8 0.26 2 76.4 6.54 +/- 0.31 5 0.9 0.13 1 0.7 0.04 1 9.7 1.39 Min 2.06 22 7.5 0.26 0 4.6 0.20 0 54.2 3.43 Max 3.09 42 11.3 0.73 4 6.7 0.31 4 95.4 8.85 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, 1467 upper limits, 1779 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_edit.peaks Peak list "n15no_edit.peaks" read, 1095 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_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 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 4035 peaks set. - candid:loadlists: peaks select none 0 of 4035 peaks, 0 of 4035 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4035 peaks deleted. - candid:loadlists: peaks select "! *, *" 4035 of 4035 peaks, 4035 of 4035 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 : 1095 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 960 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 1095 without assignment : 56 with assignment : 1039 with unique assignment : 1039 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 : 910 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 3.0 Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2119 with given assignment possibilities : 0 with unique volume contribution : 2226 with multiple volume contributions : 0 eliminated by violation filter : 5 Peaks: selected : 2700 without assignment : 106 with assignment : 2594 with unique assignment : 2594 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1576 with compatible reference assignment : 0 with incompatible reference assignment : 29 with additional reference assignment : 0 with additional assignment : 989 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.7 QD2 LEU 40 4.1 QG2 VAL 41 2.9 HN LYS+ 65 3.0 QG2 VAL 107 2.8 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 : 200 with multiple volume contributions : 0 eliminated by violation filter : 0 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" 1095 of 4035 peaks, 1095 of 4035 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.30E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4035 peaks, 2700 of 4035 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.88E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4035 peaks, 240 of 4035 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.28E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4035 peaks deleted. - candid: peaks select ** 4035 of 4035 peaks, 4035 of 4035 assignments selected. - candid: peaks select " ** list=1" 1095 of 4035 peaks, 1095 of 4035 assignments selected. - candid: write peaks n15no_edit-cycle7.peaks Peak list "n15no_edit-cycle7.peaks" written, 1095 peaks, 1009 assignments. - candid: write peaks n15no_edit-cycle7-ref.peaks reference Peak list "n15no_edit-cycle7-ref.peaks" written, 1095 peaks, 129 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 880 upper limits added, 0/1 at lower/upper bound, average 3.97 A. - candid: write upl n15no_edit-cycle7.upl Distance constraint file "n15no_edit-cycle7.upl" written, 880 upper limits, 880 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.0% 3.00-3.99 A: 445 50.6% 4.00-4.99 A: 406 46.1% 5.00-5.99 A: 11 1.2% 6.00- A: 0 0.0% All: 880 100.0% - candid: peaks select " ** list=2" 2700 of 4035 peaks, 2700 of 4035 assignments selected. - candid: write peaks c13no_edit-cycle7.peaks Peak list "c13no_edit-cycle7.peaks" written, 2700 peaks, 2508 assignments. - candid: write peaks c13no_edit-cycle7-ref.peaks reference Peak list "c13no_edit-cycle7-ref.peaks" written, 2700 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.81E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2043 upper limits added, 43/24 at lower/upper bound, average 3.57 A. - candid: write upl c13no_edit-cycle7.upl Distance constraint file "c13no_edit-cycle7.upl" written, 2043 upper limits, 2043 assignments. - candid: caltab Distance constraints: -2.99 A: 330 16.2% 3.00-3.99 A: 1266 62.0% 4.00-4.99 A: 401 19.6% 5.00-5.99 A: 46 2.3% 6.00- A: 0 0.0% All: 2043 100.0% - candid: peaks select " ** list=3" 240 of 4035 peaks, 240 of 4035 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 240 peaks, 208 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 5.46E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 4.01 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 176 upper limits, 176 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 76 43.2% 4.00-4.99 A: 99 56.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 176 distance constraints deleted. - candid: read upl n15no_edit-cycle7.upl append Distance constraint file "n15no_edit-cycle7.upl" read, 880 upper limits, 880 assignments. - candid: read upl c13no_edit-cycle7.upl append Distance constraint file "c13no_edit-cycle7.upl" read, 2043 upper limits, 2043 assignments. - candid: distance unique 1065 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 176 upper limits, 176 assignments. - candid: distance unique 78 duplicate distance constraints deleted. - candid: distance multiple 614 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1342 upper limits, 1342 assignments. - candid: caltab Distance constraints: -2.99 A: 96 7.2% 3.00-3.99 A: 740 55.1% 4.00-4.99 A: 486 36.2% 5.00-5.99 A: 20 1.5% 6.00- A: 0 0.0% All: 1342 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, 1342 upper limits, 1342 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. 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 = 13.5377. Structure annealed in 36 s, f = 56.2995. Structure annealed in 36 s, f = 2.65023. Structure annealed in 36 s, f = 17.0474. Structure annealed in 35 s, f = 3.87719. Structure annealed in 36 s, f = 4.58545. Structure annealed in 36 s, f = 2.10661. Structure annealed in 35 s, f = 6.67161. Structure annealed in 36 s, f = 5.65863. Structure annealed in 36 s, f = 7.06428. Structure annealed in 36 s, f = 38.4470. Structure annealed in 36 s, f = 5.11466. Structure annealed in 36 s, f = 4.06120. Structure annealed in 36 s, f = 23.9900. Structure annealed in 36 s, f = 7.60304. Structure annealed in 36 s, f = 7.09396. Structure annealed in 36 s, f = 5.91988. Structure annealed in 36 s, f = 4.80212. Structure annealed in 36 s, f = 6.30942. Structure annealed in 36 s, f = 4.15161. Structure annealed in 35 s, f = 4.63115. Structure annealed in 36 s, f = 11.3419. Structure annealed in 36 s, f = 3.70725. Structure annealed in 36 s, f = 14.5694. Structure annealed in 36 s, f = 3.61972. Structure annealed in 35 s, f = 2.93501. Structure annealed in 35 s, f = 5.89310. Structure annealed in 36 s, f = 10.9493. Structure annealed in 36 s, f = 3.55623. Structure annealed in 36 s, f = 2.79625. Structure annealed in 35 s, f = 4.31550. Structure annealed in 35 s, f = 7.62433. Structure annealed in 36 s, f = 4.84092. Structure annealed in 36 s, f = 3.87750. Structure annealed in 36 s, f = 4.84022. Structure annealed in 36 s, f = 5.78295. Structure annealed in 36 s, f = 6.85765. Structure annealed in 36 s, f = 3.81564. Structure annealed in 36 s, f = 8.22090. Structure annealed in 37 s, f = 3.01100. Structure annealed in 35 s, f = 3.79677. Structure annealed in 35 s, f = 29.6427. Structure annealed in 36 s, f = 4.99630. Structure annealed in 36 s, f = 12.2431. Structure annealed in 35 s, f = 3.01419. Structure annealed in 36 s, f = 4.85410. Structure annealed in 36 s, f = 9.99220. Structure annealed in 35 s, f = 2.97969. Structure annealed in 35 s, f = 2.80670. Structure annealed in 35 s, f = 3.20625. Structure annealed in 36 s, f = 3.62028. Structure annealed in 36 s, f = 6.09378. Structure annealed in 36 s, f = 3.45818. Structure annealed in 35 s, f = 3.19617. Structure annealed in 36 s, f = 6.57425. Structure annealed in 35 s, f = 7.54746. Structure annealed in 36 s, f = 4.79331. Structure annealed in 36 s, f = 5.44631. Structure annealed in 36 s, f = 3.12251. Structure annealed in 37 s, f = 53.3475. Structure annealed in 35 s, f = 3.89293. Structure annealed in 36 s, f = 2.40691. Structure annealed in 35 s, f = 7.12949. Structure annealed in 37 s, f = 34.6274. Structure annealed in 36 s, f = 5.56654. Structure annealed in 36 s, f = 26.1082. Structure annealed in 36 s, f = 3.16040. Structure annealed in 37 s, f = 13.0540. Structure annealed in 35 s, f = 4.65274. Structure annealed in 35 s, f = 11.0565. Structure annealed in 35 s, f = 5.54687. Structure annealed in 36 s, f = 4.70980. Structure annealed in 36 s, f = 14.8647. Structure annealed in 36 s, f = 5.01840. Structure annealed in 36 s, f = 5.96402. Structure annealed in 36 s, f = 3.66172. Structure annealed in 35 s, f = 4.21718. Structure annealed in 36 s, f = 7.75082. Structure annealed in 36 s, f = 4.71605. Structure annealed in 37 s, f = 8.07542. Structure annealed in 35 s, f = 4.76702. Structure annealed in 35 s, f = 3.87240. Structure annealed in 35 s, f = 9.52000. Structure annealed in 35 s, f = 5.08123. Structure annealed in 36 s, f = 5.06366. Structure annealed in 35 s, f = 6.29002. Structure annealed in 36 s, f = 4.21105. Structure annealed in 36 s, f = 4.64745. Structure annealed in 36 s, f = 3.97124. Structure annealed in 36 s, f = 9.48328. Structure annealed in 35 s, f = 5.12842. Structure annealed in 35 s, f = 5.38855. Structure annealed in 35 s, f = 6.24854. Structure annealed in 36 s, f = 6.57850. Structure annealed in 36 s, f = 4.88579. Structure annealed in 36 s, f = 4.13816. Structure annealed in 36 s, f = 12.0561. Structure annealed in 37 s, f = 5.43185. Structure annealed in 35 s, f = 5.54377. Structure annealed in 36 s, f = 4.16989. 100 structures finished in 190 s (1 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.11 30 8.5 0.29 2 5.5 0.21 2 57.6 7.17 2 2.41 39 10.6 0.36 0 5.1 0.19 2 61.9 9.86 3 2.65 34 10.7 0.58 1 4.6 0.28 4 85.7 6.48 4 2.80 35 10.7 0.31 3 6.0 0.29 2 72.8 8.75 5 2.81 48 11.9 0.30 0 6.2 0.19 2 83.6 6.26 6 2.93 39 11.0 0.56 1 6.4 0.22 1 70.6 7.62 7 2.98 40 11.2 0.42 1 5.9 0.43 5 105.0 6.80 8 3.01 33 10.8 0.63 1 4.8 0.30 4 74.9 6.41 9 3.01 38 10.8 0.56 2 5.8 0.29 0 62.5 3.39 10 3.12 44 12.2 0.54 2 5.7 0.29 2 85.2 6.20 11 3.16 49 11.9 0.33 1 6.7 0.23 3 93.7 7.36 12 3.20 43 12.3 0.66 3 5.5 0.25 1 81.5 7.07 13 3.21 42 12.5 0.59 0 6.2 0.20 0 75.6 4.34 14 3.46 49 12.9 0.65 2 6.7 0.23 2 77.6 7.05 15 3.56 47 13.9 0.50 2 5.9 0.21 2 92.7 8.75 16 3.62 42 12.8 0.63 1 5.5 0.27 3 99.0 5.48 17 3.62 52 12.7 0.56 3 7.2 0.24 2 86.2 9.33 18 3.66 42 11.5 0.60 1 6.1 0.22 1 75.3 5.75 19 3.71 38 11.3 0.59 4 5.8 0.28 2 100.6 6.29 20 3.80 34 11.9 0.60 2 5.9 0.28 1 71.1 5.69 Ave 3.14 41 11.6 0.51 2 5.9 0.26 2 80.7 6.80 +/- 0.44 6 1.1 0.12 1 0.6 0.05 1 12.8 1.54 Min 2.11 30 8.5 0.29 0 4.6 0.19 0 57.6 3.39 Max 3.80 52 13.9 0.66 4 7.2 0.43 5 105.0 9.86 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 13:36:54