11-Aug-2004 19:52:49 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "at3g51030.seq" read, 124 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID: candid peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold calc ulation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold ------------------------------------------------------------ Peak list : n15no_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks n15no_edit2 Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CA ALA 57 57.398 47.150 57.300 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 HN VAL 83 6.591 6.680 10.150 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CA ILE 119 66.884 55.200 66.600 14 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no_edit2 Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2950 of 9521 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.03E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 920 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no_edit2-cycle1.upl Distance constraint file "n15no_edit2-cycle1.upl" written, 920 upper limits, 2754 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.3% 3.00-3.99 A: 472 51.3% 4.00-4.99 A: 422 45.9% 5.00-5.99 A: 5 0.5% 6.00- A: 0 0.0% All: 920 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 5910 of 9521 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.93E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2146 upper limits added, 36/29 at lower/upper bound, average 3.73 A. - candid: write upl c13no_edit2-cycle1.upl Distance constraint file "c13no_edit2-cycle1.upl" written, 2146 upper limits, 5144 assignments. - candid: caltab Distance constraints: -2.99 A: 247 11.5% 3.00-3.99 A: 1189 55.4% 4.00-4.99 A: 648 30.2% 5.00-5.99 A: 62 2.9% 6.00- A: 0 0.0% All: 2146 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 661 of 9521 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.73E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 185 upper limits added, 1/0 at lower/upper bound, average 3.57 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 185 upper limits, 605 assignments. - candid: caltab Distance constraints: -2.99 A: 13 7.0% 3.00-3.99 A: 157 84.9% 4.00-4.99 A: 15 8.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 185 100.0% - candid: distance delete 605 distance constraints deleted. - candid: read upl n15no_edit2-cycle1.upl append Distance constraint file "n15no_edit2-cycle1.upl" read, 920 upper limits, 2754 assignments. - candid: read upl c13no_edit2-cycle1.upl append Distance constraint file "c13no_edit2-cycle1.upl" read, 2146 upper limits, 5144 assignments. - candid: distance unique 244 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 185 upper limits, 605 assignments. - candid: distance unique 5 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 351 of 3002 distance constraints, 1170 of 8146 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 351 constraints: 3 unchanged, 348 combined, 0 deleted. - candid: distance select "*, *" 3002 of 3002 distance constraints, 9387 of 9387 assignments selected. - candid: distance multiple 1079 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1923 upper limits, 7136 assignments. - candid: caltab Distance constraints: -2.99 A: 90 4.7% 3.00-3.99 A: 1267 65.9% 4.00-4.99 A: 540 28.1% 5.00-5.99 A: 26 1.4% 6.00- A: 0 0.0% All: 1923 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, 1923 upper limits, 7136 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23284). Structure annealed in 62 s, f = 211.178. Structure annealed in 62 s, f = 181.499. Structure annealed in 63 s, f = 158.056. Structure annealed in 62 s, f = 144.355. Structure annealed in 62 s, f = 85.0980. Structure annealed in 62 s, f = 156.617. Structure annealed in 63 s, f = 158.335. Structure annealed in 62 s, f = 177.400. Structure annealed in 61 s, f = 96.9678. Structure annealed in 62 s, f = 162.169. Structure annealed in 62 s, f = 177.778. Structure annealed in 61 s, f = 127.129. Structure annealed in 63 s, f = 162.046. Structure annealed in 61 s, f = 155.557. Structure annealed in 62 s, f = 134.091. Structure annealed in 62 s, f = 117.157. Structure annealed in 62 s, f = 118.681. Structure annealed in 62 s, f = 197.315. Structure annealed in 61 s, f = 61.9066. Structure annealed in 62 s, f = 144.263. Structure annealed in 60 s, f = 114.668. Structure annealed in 61 s, f = 180.321. Structure annealed in 63 s, f = 190.569. Structure annealed in 62 s, f = 118.539. Structure annealed in 62 s, f = 126.869. Structure annealed in 62 s, f = 148.579. Structure annealed in 63 s, f = 154.508. Structure annealed in 63 s, f = 119.101. Structure annealed in 63 s, f = 228.314. Structure annealed in 62 s, f = 175.321. Structure annealed in 62 s, f = 229.657. Structure annealed in 62 s, f = 174.247. Structure annealed in 62 s, f = 136.683. Structure annealed in 61 s, f = 118.143. Structure annealed in 62 s, f = 118.932. Structure annealed in 61 s, f = 109.262. Structure annealed in 62 s, f = 112.626. Structure annealed in 62 s, f = 116.240. Structure annealed in 63 s, f = 132.526. Structure annealed in 62 s, f = 130.437. Structure annealed in 60 s, f = 89.6261. Structure annealed in 62 s, f = 213.460. Structure annealed in 62 s, f = 106.040. Structure annealed in 62 s, f = 103.380. Structure annealed in 61 s, f = 58.3095. Structure annealed in 62 s, f = 164.749. Structure annealed in 62 s, f = 203.415. Structure annealed in 62 s, f = 130.520. Structure annealed in 62 s, f = 115.789. Structure annealed in 64 s, f = 175.621. Structure annealed in 61 s, f = 149.427. Structure annealed in 62 s, f = 151.445. Structure annealed in 62 s, f = 151.360. Structure annealed in 62 s, f = 208.468. Structure annealed in 63 s, f = 223.792. Structure annealed in 61 s, f = 102.976. Structure annealed in 62 s, f = 123.063. Structure annealed in 62 s, f = 125.815. Structure annealed in 62 s, f = 135.577. Structure annealed in 63 s, f = 132.102. Structure annealed in 61 s, f = 153.354. Structure annealed in 62 s, f = 147.932. Structure annealed in 62 s, f = 108.562. Structure annealed in 61 s, f = 167.559. Structure annealed in 62 s, f = 129.887. Structure annealed in 62 s, f = 112.714. Structure annealed in 62 s, f = 165.574. Structure annealed in 62 s, f = 177.020. Structure annealed in 62 s, f = 67.4926. Structure annealed in 63 s, f = 138.898. Structure annealed in 61 s, f = 179.839. Structure annealed in 62 s, f = 127.217. Structure annealed in 61 s, f = 166.380. Structure annealed in 62 s, f = 172.217. Structure annealed in 61 s, f = 97.9473. Structure annealed in 62 s, f = 123.605. Structure annealed in 62 s, f = 118.467. Structure annealed in 60 s, f = 62.9104. Structure annealed in 62 s, f = 148.034. Structure annealed in 63 s, f = 151.177. Structure annealed in 60 s, f = 61.8298. Structure annealed in 61 s, f = 118.434. Structure annealed in 61 s, f = 100.216. Structure annealed in 63 s, f = 204.948. Structure annealed in 62 s, f = 151.769. Structure annealed in 62 s, f = 143.765. Structure annealed in 62 s, f = 98.5137. Structure annealed in 62 s, f = 174.839. Structure annealed in 63 s, f = 167.363. Structure annealed in 62 s, f = 95.1713. Structure annealed in 61 s, f = 89.0995. Structure annealed in 61 s, f = 164.562. Structure annealed in 60 s, f = 195.311. Structure annealed in 62 s, f = 141.793. Structure annealed in 61 s, f = 169.227. Structure annealed in 61 s, f = 120.043. Structure annealed in 61 s, f = 129.500. Structure annealed in 62 s, f = 145.798. Structure annealed in 62 s, f = 150.752. Structure annealed in 60 s, f = 179.573. 100 structures finished in 629 s (6 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 58.31 4 61.4 2.18 32 28.7 0.49 32 468.1 28.90 2 61.83 5 64.3 2.13 28 27.6 0.47 36 511.7 34.90 3 61.91 2 73.7 2.06 33 29.8 0.51 31 545.2 30.88 4 62.91 4 73.0 1.82 25 31.5 0.58 36 508.0 34.70 5 67.49 3 71.6 3.36 30 33.5 0.63 39 571.7 20.87 6 85.10 4 85.6 2.16 49 39.7 0.48 35 663.6 35.39 7 89.10 2 85.4 2.02 37 36.0 0.62 57 969.6 40.90 8 89.63 5 91.8 2.12 57 45.5 0.62 50 717.0 39.54 9 95.17 4 86.6 1.97 63 46.7 0.78 53 784.6 35.21 10 96.97 4 78.0 3.02 31 32.2 0.54 40 714.4 80.70 11 97.95 5 86.2 1.99 63 48.3 0.78 60 803.8 28.92 12 98.51 5 89.4 2.27 47 41.1 0.54 63 945.0 40.32 13 100.22 5 94.6 2.65 46 43.0 0.69 53 776.8 55.79 14 102.98 3 98.2 2.44 68 50.3 0.60 48 781.9 35.39 15 103.38 5 92.0 2.08 41 39.2 0.53 54 970.4 58.90 16 106.04 3 95.1 2.53 66 49.9 0.69 59 797.1 48.38 17 108.56 3 103.9 2.26 61 50.9 0.60 53 846.4 48.63 18 109.26 3 96.8 2.59 96 60.2 0.72 55 792.9 32.12 19 112.63 3 99.8 2.13 82 57.9 0.60 56 839.0 46.71 20 112.71 2 95.5 2.30 39 37.7 0.59 55 1041.4 97.75 Ave 91.03 4 86.1 2.30 50 41.5 0.60 48 752.4 43.75 +/- 18.02 1 11.8 0.37 19 9.3 0.09 10 162.0 17.87 Min 58.31 2 61.4 1.82 25 27.6 0.47 31 468.1 20.87 Max 112.71 5 103.9 3.36 96 60.2 0.78 63 1041.4 97.75 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, 1923 upper limits, 7136 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 441 with multiple volume contributions : 522 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 39 with assignment : 1055 with unique assignment : 549 with multiple assignment : 506 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 : 926 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1236 with multiple volume contributions : 994 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 84 with assignment : 2615 with unique assignment : 1541 with multiple assignment : 1074 with reference assignment : 1605 with identical reference assignment : 1018 with compatible reference assignment : 579 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1010 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 : 66 with multiple volume contributions : 134 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 97 with multiple assignment : 125 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2028 of 7063 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.35E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4492 of 7063 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.91E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 543 of 7063 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7063 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1911 of 6801 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 916 upper limits added, 0/1 at lower/upper bound, average 3.83 A. - candid: write upl n15no_edit2-cycle2.upl Distance constraint file "n15no_edit2-cycle2.upl" written, 916 upper limits, 1711 assignments. - candid: caltab Distance constraints: -2.99 A: 43 4.7% 3.00-3.99 A: 502 54.8% 4.00-4.99 A: 370 40.4% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 916 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4363 of 6801 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.86E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2119 upper limits added, 79/20 at lower/upper bound, average 3.41 A. - candid: write upl c13no_edit2-cycle2.upl Distance constraint file "c13no_edit2-cycle2.upl" written, 2119 upper limits, 3570 assignments. - candid: caltab Distance constraints: -2.99 A: 486 22.9% 3.00-3.99 A: 1377 65.0% 4.00-4.99 A: 224 10.6% 5.00-5.99 A: 32 1.5% 6.00- A: 0 0.0% All: 2119 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 527 of 6801 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.11E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 187 upper limits added, 0/1 at lower/upper bound, average 4.51 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 187 upper limits, 473 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 12.3% 4.00-4.99 A: 138 73.8% 5.00-5.99 A: 25 13.4% 6.00- A: 0 0.0% All: 187 100.0% - candid: distance delete 473 distance constraints deleted. - candid: read upl n15no_edit2-cycle2.upl append Distance constraint file "n15no_edit2-cycle2.upl" read, 916 upper limits, 1711 assignments. - candid: read upl c13no_edit2-cycle2.upl append Distance constraint file "c13no_edit2-cycle2.upl" read, 2119 upper limits, 3570 assignments. - candid: distance unique 505 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 187 upper limits, 473 assignments. - candid: distance unique 26 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 299 of 2691 distance constraints, 820 of 5135 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 299 constraints: 3 unchanged, 296 combined, 0 deleted. - candid: distance select "*, *" 2691 of 2691 distance constraints, 5943 of 5943 assignments selected. - candid: distance multiple 797 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1894 upper limits, 4711 assignments. - candid: caltab Distance constraints: -2.99 A: 233 12.3% 3.00-3.99 A: 1224 64.6% 4.00-4.99 A: 409 21.6% 5.00-5.99 A: 28 1.5% 6.00- A: 0 0.0% All: 1894 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, 1894 upper limits, 4711 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23284). Structure annealed in 51 s, f = 31.7869. Structure annealed in 52 s, f = 154.034. Structure annealed in 53 s, f = 122.627. Structure annealed in 52 s, f = 55.9222. Structure annealed in 51 s, f = 28.4705. Structure annealed in 53 s, f = 165.669. Structure annealed in 52 s, f = 40.7815. Structure annealed in 52 s, f = 55.0441. Structure annealed in 52 s, f = 58.6395. Structure annealed in 52 s, f = 157.600. Structure annealed in 52 s, f = 35.2220. Structure annealed in 53 s, f = 153.515. Structure annealed in 52 s, f = 167.695. Structure annealed in 52 s, f = 46.6195. Structure annealed in 52 s, f = 113.814. Structure annealed in 52 s, f = 51.9462. Structure annealed in 53 s, f = 144.594. Structure annealed in 53 s, f = 137.185. Structure annealed in 53 s, f = 141.006. Structure annealed in 52 s, f = 115.237. Structure annealed in 54 s, f = 162.341. Structure annealed in 52 s, f = 147.748. Structure annealed in 51 s, f = 96.7421. Structure annealed in 52 s, f = 69.5079. Structure annealed in 54 s, f = 153.572. Structure annealed in 53 s, f = 33.3719. Structure annealed in 53 s, f = 135.642. Structure annealed in 53 s, f = 165.215. Structure annealed in 51 s, f = 32.4706. Structure annealed in 52 s, f = 163.169. Structure annealed in 51 s, f = 111.046. Structure annealed in 51 s, f = 48.5003. Structure annealed in 53 s, f = 114.721. Structure annealed in 52 s, f = 64.4685. Structure annealed in 53 s, f = 193.197. Structure annealed in 52 s, f = 52.3845. Structure annealed in 53 s, f = 175.550. Structure annealed in 53 s, f = 175.015. Structure annealed in 53 s, f = 110.455. Structure annealed in 51 s, f = 50.2397. Structure annealed in 52 s, f = 111.744. Structure annealed in 52 s, f = 50.1206. Structure annealed in 53 s, f = 112.356. Structure annealed in 53 s, f = 51.5337. Structure annealed in 53 s, f = 112.045. Structure annealed in 53 s, f = 35.9816. Structure annealed in 54 s, f = 57.7898. Structure annealed in 53 s, f = 152.475. Structure annealed in 52 s, f = 35.0473. Structure annealed in 53 s, f = 156.599. Structure annealed in 52 s, f = 159.917. Structure annealed in 53 s, f = 154.041. Structure annealed in 52 s, f = 98.7304. Structure annealed in 52 s, f = 66.4882. Structure annealed in 61 s, f = 96.4402. Structure annealed in 54 s, f = 124.469. Structure annealed in 52 s, f = 82.6293. Structure annealed in 52 s, f = 66.8975. Structure annealed in 52 s, f = 76.1824. Structure annealed in 61 s, f = 68.3263. Structure annealed in 52 s, f = 134.751. Structure annealed in 52 s, f = 152.281. Structure annealed in 53 s, f = 126.059. Structure annealed in 52 s, f = 46.6914. Structure annealed in 53 s, f = 155.485. Structure annealed in 52 s, f = 77.2561. Structure annealed in 52 s, f = 130.585. Structure annealed in 54 s, f = 160.804. Structure annealed in 65 s, f = 57.4013. Structure annealed in 67 s, f = 166.839. Structure annealed in 51 s, f = 67.8649. Structure annealed in 53 s, f = 217.515. Structure annealed in 53 s, f = 120.357. Structure annealed in 53 s, f = 152.698. Structure annealed in 52 s, f = 128.501. Structure annealed in 53 s, f = 146.918. Structure annealed in 53 s, f = 119.827. Structure annealed in 54 s, f = 107.786. Structure annealed in 68 s, f = 165.876. Structure annealed in 68 s, f = 110.969. Structure annealed in 52 s, f = 156.145. Structure annealed in 53 s, f = 100.605. Structure annealed in 52 s, f = 75.3555. Structure annealed in 53 s, f = 138.082. Structure annealed in 52 s, f = 33.1825. Structure annealed in 53 s, f = 218.593. Structure annealed in 53 s, f = 137.472. Structure annealed in 54 s, f = 163.863. Structure annealed in 69 s, f = 116.672. Structure annealed in 69 s, f = 272.342. Structure annealed in 50 s, f = 28.3115. Structure annealed in 52 s, f = 102.046. Structure annealed in 52 s, f = 120.186. Structure annealed in 52 s, f = 37.8809. Structure annealed in 53 s, f = 154.654. Structure annealed in 53 s, f = 107.665. Structure annealed in 52 s, f = 170.279. Structure annealed in 53 s, f = 105.501. Structure annealed in 43 s, f = 31.2323. Structure annealed in 44 s, f = 167.010. 100 structures finished in 566 s (5 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.31 5 53.7 1.18 8 15.3 0.34 22 300.9 18.20 2 28.47 5 48.2 1.40 7 14.5 0.35 16 289.4 18.34 3 31.23 6 57.8 1.21 4 15.4 0.29 17 269.7 18.37 4 31.79 7 53.6 1.40 11 18.0 0.39 22 322.4 18.56 5 32.47 7 55.2 1.23 14 20.4 0.33 18 320.5 18.92 6 33.18 5 54.7 1.33 12 20.4 0.28 21 348.0 16.96 7 33.37 8 56.3 1.19 11 18.1 0.51 24 361.0 17.96 8 35.05 7 55.7 1.38 12 20.0 0.60 25 321.0 17.57 9 35.22 6 57.7 1.47 12 19.9 0.38 14 249.8 12.79 10 35.98 7 59.8 1.39 15 21.7 0.31 25 353.3 19.48 11 37.88 8 62.8 1.38 10 18.6 0.41 19 316.8 18.05 12 40.78 7 66.3 1.40 23 24.9 0.52 30 364.7 18.06 13 46.62 7 67.1 1.60 13 24.7 0.83 28 392.4 22.89 14 46.69 9 67.7 1.53 26 25.1 0.67 24 368.3 20.57 15 48.50 10 69.5 1.38 28 29.0 0.62 28 383.8 18.99 16 50.12 9 74.5 1.48 15 21.6 0.34 36 469.8 32.44 17 50.24 8 72.1 1.29 26 30.5 0.58 26 455.0 30.42 18 51.53 9 66.8 1.80 33 31.0 0.51 36 526.0 33.10 19 51.95 8 74.7 1.66 29 28.4 0.64 28 393.9 16.17 20 52.38 12 73.6 1.80 18 25.3 0.50 34 411.4 19.56 Ave 40.09 8 62.4 1.43 16 22.1 0.47 25 360.9 20.37 +/- 8.45 2 7.9 0.18 8 4.9 0.15 6 66.9 5.23 Min 28.31 5 48.2 1.18 4 14.5 0.28 14 249.8 12.79 Max 52.38 12 74.7 1.80 33 31.0 0.83 36 526.0 33.10 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, 1894 upper limits, 4711 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 663 with multiple volume contributions : 300 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 41 with assignment : 1053 with unique assignment : 762 with multiple assignment : 291 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 : 924 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1737 with multiple volume contributions : 493 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 94 with assignment : 2605 with unique assignment : 2028 with multiple assignment : 577 with reference assignment : 1605 with identical reference assignment : 1264 with compatible reference assignment : 333 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 : 111 with multiple volume contributions : 89 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 17 with assignment : 223 with unique assignment : 141 with multiple assignment : 82 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 191 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1447 of 5234 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.47E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3439 of 5234 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.35E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 348 of 5234 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.57E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5234 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1435 of 5182 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.16E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 912 upper limits added, 4/1 at lower/upper bound, average 3.71 A. - candid: write upl n15no_edit2-cycle3.upl Distance constraint file "n15no_edit2-cycle3.upl" written, 912 upper limits, 1231 assignments. - candid: caltab Distance constraints: -2.99 A: 68 7.5% 3.00-3.99 A: 551 60.4% 4.00-4.99 A: 292 32.0% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 912 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3409 of 5182 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.30E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2105 upper limits added, 113/14 at lower/upper bound, average 3.29 A. - candid: write upl c13no_edit2-cycle3.upl Distance constraint file "c13no_edit2-cycle3.upl" written, 2105 upper limits, 2602 assignments. - candid: caltab Distance constraints: -2.99 A: 630 29.9% 3.00-3.99 A: 1329 63.1% 4.00-4.99 A: 122 5.8% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2105 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 338 of 5182 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.10E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 184 upper limits added, 0/0 at lower/upper bound, average 4.08 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 184 upper limits, 281 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 69 37.5% 4.00-4.99 A: 114 62.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 184 100.0% - candid: distance delete 281 distance constraints deleted. - candid: read upl n15no_edit2-cycle3.upl append Distance constraint file "n15no_edit2-cycle3.upl" read, 912 upper limits, 1231 assignments. - candid: read upl c13no_edit2-cycle3.upl append Distance constraint file "c13no_edit2-cycle3.upl" read, 2105 upper limits, 2602 assignments. - candid: distance unique 827 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 184 upper limits, 281 assignments. - candid: distance unique 48 duplicate distance constraints deleted. - candid: distance multiple 617 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1709 upper limits, 2442 assignments. - candid: caltab Distance constraints: -2.99 A: 299 17.5% 3.00-3.99 A: 1041 60.9% 4.00-4.99 A: 358 20.9% 5.00-5.99 A: 11 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, 2442 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23284). Structure annealed in 43 s, f = 71.1501. Structure annealed in 42 s, f = 112.111. Structure annealed in 43 s, f = 54.6971. Structure annealed in 42 s, f = 71.0084. Structure annealed in 42 s, f = 49.4557. Structure annealed in 43 s, f = 64.2686. Structure annealed in 43 s, f = 59.3471. Structure annealed in 43 s, f = 53.1961. Structure annealed in 42 s, f = 51.3380. Structure annealed in 42 s, f = 56.5510. Structure annealed in 42 s, f = 75.3366. Structure annealed in 43 s, f = 47.6647. Structure annealed in 42 s, f = 48.9741. Structure annealed in 42 s, f = 58.3886. Structure annealed in 42 s, f = 48.3432. Structure annealed in 43 s, f = 56.4943. Structure annealed in 43 s, f = 73.2401. Structure annealed in 42 s, f = 51.7060. Structure annealed in 42 s, f = 71.8319. Structure annealed in 43 s, f = 49.6292. Structure annealed in 41 s, f = 70.4584. Structure annealed in 42 s, f = 63.9428. Structure annealed in 42 s, f = 59.3729. Structure annealed in 42 s, f = 61.5832. Structure annealed in 42 s, f = 52.5601. Structure annealed in 42 s, f = 52.2136. Structure annealed in 42 s, f = 55.9026. Structure annealed in 42 s, f = 47.4012. Structure annealed in 43 s, f = 85.2206. Structure annealed in 43 s, f = 62.3779. Structure annealed in 42 s, f = 54.0874. Structure annealed in 42 s, f = 57.2069. Structure annealed in 43 s, f = 54.6173. Structure annealed in 43 s, f = 48.9303. Structure annealed in 43 s, f = 60.4233. Structure annealed in 43 s, f = 56.2277. Structure annealed in 42 s, f = 77.4830. Structure annealed in 42 s, f = 46.7010. Structure annealed in 43 s, f = 57.1534. Structure annealed in 43 s, f = 58.1823. Structure annealed in 41 s, f = 57.5716. Structure annealed in 42 s, f = 63.8485. Structure annealed in 42 s, f = 91.7481. Structure annealed in 43 s, f = 50.3574. Structure annealed in 42 s, f = 54.7105. Structure annealed in 42 s, f = 46.5229. Structure annealed in 43 s, f = 56.5024. Structure annealed in 43 s, f = 58.9191. Structure annealed in 43 s, f = 57.9432. Structure annealed in 42 s, f = 50.9461. Structure annealed in 42 s, f = 77.2673. Structure annealed in 42 s, f = 119.733. Structure annealed in 42 s, f = 78.2726. Structure annealed in 43 s, f = 56.2795. Structure annealed in 44 s, f = 76.8545. Structure annealed in 43 s, f = 83.2834. Structure annealed in 43 s, f = 53.0181. Structure annealed in 43 s, f = 57.0307. Structure annealed in 43 s, f = 75.5151. Structure annealed in 42 s, f = 67.3494. Structure annealed in 42 s, f = 56.0067. Structure annealed in 42 s, f = 53.3143. Structure annealed in 43 s, f = 55.5938. Structure annealed in 48 s, f = 52.4676. Structure annealed in 43 s, f = 55.8199. Structure annealed in 48 s, f = 55.5434. Structure annealed in 43 s, f = 62.0984. Structure annealed in 42 s, f = 45.8870. Structure annealed in 45 s, f = 557.359. Structure annealed in 43 s, f = 56.7753. Structure annealed in 41 s, f = 52.8914. Structure annealed in 42 s, f = 50.5402. Structure annealed in 43 s, f = 68.7610. Structure annealed in 43 s, f = 54.5224. Structure annealed in 43 s, f = 89.8805. Structure annealed in 43 s, f = 85.3232. Structure annealed in 43 s, f = 54.1241. Structure annealed in 52 s, f = 47.2452. Structure annealed in 43 s, f = 47.3894. Structure annealed in 53 s, f = 49.7965. Structure annealed in 42 s, f = 69.2837. Structure annealed in 42 s, f = 50.8015. Structure annealed in 43 s, f = 52.7574. Structure annealed in 43 s, f = 58.0080. Structure annealed in 43 s, f = 55.8650. Structure annealed in 44 s, f = 104.125. Structure annealed in 43 s, f = 49.9138. Structure annealed in 43 s, f = 56.3192. Structure annealed in 55 s, f = 51.9563. Structure annealed in 55 s, f = 70.0826. Structure annealed in 41 s, f = 55.0012. Structure annealed in 42 s, f = 79.7746. Structure annealed in 41 s, f = 58.1790. Structure annealed in 43 s, f = 52.1104. Structure annealed in 43 s, f = 69.5303. Structure annealed in 42 s, f = 51.7773. Structure annealed in 41 s, f = 47.9355. Structure annealed in 42 s, f = 50.3100. Structure annealed in 56 s, f = 63.7990. Structure annealed in 55 s, f = 54.2311. 100 structures finished in 469 s (4 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 45.89 28 79.2 1.31 27 27.3 0.55 17 248.4 15.30 2 46.52 22 78.6 1.64 18 27.7 0.46 19 294.6 18.26 3 46.70 25 78.5 1.46 19 25.6 0.31 24 306.3 16.75 4 47.25 24 80.5 1.34 16 25.5 0.32 26 341.5 15.68 5 47.39 28 80.4 1.38 25 27.2 0.57 21 297.9 17.06 6 47.40 24 80.7 1.44 26 28.6 0.47 24 334.9 15.22 7 47.66 25 83.7 1.33 18 25.2 0.39 23 329.3 16.63 8 47.94 23 80.5 1.21 32 28.3 0.54 24 302.2 17.15 9 48.34 22 82.6 1.41 28 28.7 0.45 19 299.4 16.19 10 48.93 25 81.6 1.55 25 29.5 0.44 24 316.0 13.27 11 48.97 23 79.0 1.26 29 30.5 0.56 30 382.4 16.98 12 49.46 32 80.5 1.27 28 31.1 0.37 18 310.6 14.67 13 49.63 24 82.3 1.46 18 28.1 0.39 26 338.9 17.47 14 49.80 25 81.7 1.66 27 29.7 0.37 25 333.1 16.15 15 49.91 29 84.5 1.39 23 27.3 0.43 24 309.4 16.02 16 50.31 30 87.0 1.44 21 30.6 0.50 27 347.1 13.30 17 50.36 24 82.3 1.14 37 34.4 0.54 26 317.7 18.21 18 50.54 26 82.5 1.19 26 29.5 0.37 27 371.4 19.73 19 50.80 29 79.8 1.16 31 32.6 0.46 24 306.6 13.50 20 50.95 27 85.2 1.41 24 29.0 0.39 23 325.0 14.81 Ave 48.74 26 81.6 1.37 25 28.8 0.44 24 320.6 16.12 +/- 1.52 3 2.2 0.14 5 2.3 0.08 3 28.5 1.67 Min 45.89 22 78.5 1.14 16 25.2 0.31 17 248.4 13.27 Max 50.95 32 87.0 1.66 37 34.4 0.57 30 382.4 19.73 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, 2442 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 692 with multiple volume contributions : 271 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 41 with assignment : 1053 with unique assignment : 790 with multiple assignment : 263 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 : 924 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1805 with multiple volume contributions : 425 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 94 with assignment : 2605 with unique assignment : 2089 with multiple assignment : 516 with reference assignment : 1605 with identical reference assignment : 1295 with compatible reference assignment : 302 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 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 : 133 with multiple volume contributions : 67 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 17 with assignment : 223 with unique assignment : 160 with multiple assignment : 63 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" 1094 of 4033 peaks, 1405 of 5067 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.61E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3354 of 5067 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.18E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 308 of 5067 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.42E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5067 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1395 of 5019 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.20E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 910 upper limits added, 7/1 at lower/upper bound, average 3.62 A. - candid: write upl n15no_edit2-cycle4.upl Distance constraint file "n15no_edit2-cycle4.upl" written, 910 upper limits, 1189 assignments. - candid: caltab Distance constraints: -2.99 A: 94 10.3% 3.00-3.99 A: 571 62.7% 4.00-4.99 A: 244 26.8% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 910 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3326 of 5019 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.05E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2086 upper limits added, 130/11 at lower/upper bound, average 3.23 A. - candid: write upl c13no_edit2-cycle4.upl Distance constraint file "c13no_edit2-cycle4.upl" written, 2086 upper limits, 2500 assignments. - candid: caltab Distance constraints: -2.99 A: 710 34.0% 3.00-3.99 A: 1257 60.3% 4.00-4.99 A: 96 4.6% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2086 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 298 of 5019 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.47E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 3.71 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 176 upper limits, 233 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.8% 3.00-3.99 A: 128 72.7% 4.00-4.99 A: 43 24.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 233 distance constraints deleted. - candid: read upl n15no_edit2-cycle4.upl append Distance constraint file "n15no_edit2-cycle4.upl" read, 910 upper limits, 1189 assignments. - candid: read upl c13no_edit2-cycle4.upl append Distance constraint file "c13no_edit2-cycle4.upl" read, 2086 upper limits, 2500 assignments. - candid: distance unique 876 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 176 upper limits, 233 assignments. - candid: distance unique 49 duplicate distance constraints deleted. - candid: distance multiple 592 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1655 upper limits, 2212 assignments. - candid: caltab Distance constraints: -2.99 A: 364 22.0% 3.00-3.99 A: 1016 61.4% 4.00-4.99 A: 266 16.1% 5.00-5.99 A: 9 0.5% 6.00- A: 0 0.0% All: 1655 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, 1655 upper limits, 2212 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23284). Structure annealed in 41 s, f = 33.4018. Structure annealed in 41 s, f = 57.8406. Structure annealed in 42 s, f = 51.2164. Structure annealed in 41 s, f = 40.5211. Structure annealed in 41 s, f = 49.2795. Structure annealed in 41 s, f = 44.8794. Structure annealed in 41 s, f = 42.9650. Structure annealed in 42 s, f = 34.6270. Structure annealed in 41 s, f = 33.8471. Structure annealed in 41 s, f = 45.4501. Structure annealed in 40 s, f = 48.6240. Structure annealed in 41 s, f = 36.9737. Structure annealed in 41 s, f = 37.0652. Structure annealed in 41 s, f = 50.3458. Structure annealed in 41 s, f = 30.6971. Structure annealed in 41 s, f = 33.8023. Structure annealed in 42 s, f = 46.1184. Structure annealed in 41 s, f = 26.4510. Structure annealed in 41 s, f = 35.3261. Structure annealed in 40 s, f = 47.4728. Structure annealed in 41 s, f = 29.5399. Structure annealed in 41 s, f = 64.2255. Structure annealed in 41 s, f = 50.9564. Structure annealed in 41 s, f = 32.9999. Structure annealed in 41 s, f = 33.0105. Structure annealed in 41 s, f = 59.0755. Structure annealed in 41 s, f = 46.8695. Structure annealed in 40 s, f = 36.5885. Structure annealed in 41 s, f = 47.0224. Structure annealed in 42 s, f = 49.7313. Structure annealed in 40 s, f = 33.9548. Structure annealed in 41 s, f = 62.0268. Structure annealed in 41 s, f = 39.1645. Structure annealed in 41 s, f = 33.2695. Structure annealed in 42 s, f = 63.3588. Structure annealed in 41 s, f = 34.0657. Structure annealed in 41 s, f = 40.0457. Structure annealed in 42 s, f = 52.9364. Structure annealed in 41 s, f = 44.5864. Structure annealed in 41 s, f = 28.9739. Structure annealed in 40 s, f = 55.6424. Structure annealed in 41 s, f = 28.1269. Structure annealed in 41 s, f = 43.0116. Structure annealed in 46 s, f = 34.8773. Structure annealed in 46 s, f = 35.3662. Structure annealed in 41 s, f = 37.5251. Structure annealed in 42 s, f = 54.4563. Structure annealed in 42 s, f = 35.1494. Structure annealed in 41 s, f = 33.6858. Structure annealed in 41 s, f = 34.0381. Structure annealed in 41 s, f = 29.0315. Structure annealed in 41 s, f = 53.1519. Structure annealed in 41 s, f = 37.8462. Structure annealed in 41 s, f = 30.5960. Structure annealed in 41 s, f = 31.8245. Structure annealed in 41 s, f = 43.0645. Structure annealed in 42 s, f = 38.9856. Structure annealed in 41 s, f = 33.5506. Structure annealed in 51 s, f = 38.2255. Structure annealed in 51 s, f = 38.4822. Structure annealed in 41 s, f = 46.7739. Structure annealed in 41 s, f = 34.2112. Structure annealed in 41 s, f = 34.9970. Structure annealed in 41 s, f = 31.3572. Structure annealed in 41 s, f = 45.5102. Structure annealed in 41 s, f = 41.2201. Structure annealed in 42 s, f = 59.5438. Structure annealed in 42 s, f = 36.9807. Structure annealed in 54 s, f = 41.4264. Structure annealed in 53 s, f = 45.7761. Structure annealed in 40 s, f = 45.8163. Structure annealed in 41 s, f = 41.0466. Structure annealed in 41 s, f = 32.1861. Structure annealed in 42 s, f = 34.5764. Structure annealed in 41 s, f = 33.2406. Structure annealed in 42 s, f = 34.2395. Structure annealed in 41 s, f = 45.3018. Structure annealed in 41 s, f = 42.7915. Structure annealed in 55 s, f = 34.3020. Structure annealed in 55 s, f = 32.6614. Structure annealed in 41 s, f = 38.9144. Structure annealed in 41 s, f = 51.7355. Structure annealed in 41 s, f = 47.6944. Structure annealed in 42 s, f = 34.9751. Structure annealed in 41 s, f = 31.6553. Structure annealed in 42 s, f = 28.5855. Structure annealed in 42 s, f = 38.1016. Structure annealed in 41 s, f = 53.2217. Structure annealed in 40 s, f = 31.7740. Structure annealed in 41 s, f = 62.9969. Structure annealed in 41 s, f = 38.0546. Structure annealed in 56 s, f = 33.6935. Structure annealed in 55 s, f = 42.2504. Structure annealed in 41 s, f = 43.5127. Structure annealed in 42 s, f = 28.9940. Structure annealed in 41 s, f = 33.6452. Structure annealed in 41 s, f = 31.2724. Structure annealed in 41 s, f = 39.7851. Structure annealed in 34 s, f = 58.5330. Structure annealed in 34 s, f = 39.4167. 100 structures finished in 443 s (4 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 26.45 72 64.7 0.74 11 19.3 0.32 11 206.4 10.95 2 28.13 71 64.7 0.73 18 22.2 0.31 14 233.0 11.66 3 28.59 79 70.4 0.83 20 20.7 0.33 10 192.1 11.19 4 28.97 72 67.8 0.86 15 19.9 0.32 11 215.7 11.67 5 28.99 79 67.9 0.77 16 19.3 0.30 16 253.9 10.44 6 29.03 72 67.7 1.00 11 19.5 0.32 14 250.4 14.68 7 29.54 72 67.3 0.78 21 20.0 0.34 14 236.8 10.36 8 30.60 78 68.0 0.94 15 20.8 0.32 16 231.0 11.28 9 30.70 85 71.0 0.80 10 22.4 0.29 13 228.4 12.36 10 31.27 83 71.3 0.77 20 23.1 0.33 13 250.5 10.52 11 31.36 73 70.9 0.89 14 22.2 0.30 16 258.4 11.33 12 31.66 91 74.6 0.81 13 22.6 0.31 9 205.9 10.15 13 31.77 85 74.6 0.78 14 21.7 0.30 11 193.0 7.69 14 31.82 90 74.4 0.75 17 23.4 0.29 15 217.4 10.35 15 32.19 87 73.0 1.00 16 20.0 0.34 12 198.5 12.36 16 32.66 81 71.5 0.78 23 22.9 0.39 19 261.6 11.76 17 33.00 88 73.9 1.09 20 21.8 0.31 12 216.9 10.52 18 33.01 78 73.3 0.80 21 25.3 0.42 16 272.2 10.11 19 33.24 77 71.1 1.42 15 22.0 0.33 16 216.3 12.54 20 33.27 81 71.2 1.23 19 23.9 0.36 13 225.0 10.62 Ave 30.81 80 70.5 0.89 16 21.7 0.33 14 228.2 11.13 +/- 1.91 6 3.0 0.18 4 1.6 0.03 2 23.1 1.33 Min 26.45 71 64.7 0.73 10 19.3 0.29 9 192.1 7.69 Max 33.27 91 74.6 1.42 23 25.3 0.42 19 272.2 14.68 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, 1655 upper limits, 2212 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 744 with multiple volume contributions : 219 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 42 with assignment : 1052 with unique assignment : 835 with multiple assignment : 217 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 923 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1853 with multiple volume contributions : 377 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 94 with assignment : 2605 with unique assignment : 2130 with multiple assignment : 475 with reference assignment : 1605 with identical reference assignment : 1303 with compatible reference assignment : 294 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 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 : 144 with multiple volume contributions : 56 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 171 with multiple assignment : 51 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1342 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.16E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3287 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.67E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 294 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.18E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4923 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1330 of 4868 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.00E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 905 upper limits added, 4/1 at lower/upper bound, average 3.69 A. - candid: write upl n15no_edit2-cycle5.upl Distance constraint file "n15no_edit2-cycle5.upl" written, 905 upper limits, 1119 assignments. - candid: caltab Distance constraints: -2.99 A: 71 7.8% 3.00-3.99 A: 550 60.8% 4.00-4.99 A: 283 31.3% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 905 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3252 of 4868 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.48E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2063 upper limits added, 96/18 at lower/upper bound, average 3.33 A. - candid: write upl c13no_edit2-cycle5.upl Distance constraint file "c13no_edit2-cycle5.upl" written, 2063 upper limits, 2403 assignments. - candid: caltab Distance constraints: -2.99 A: 577 28.0% 3.00-3.99 A: 1306 63.3% 4.00-4.99 A: 154 7.5% 5.00-5.99 A: 26 1.3% 6.00- A: 0 0.0% All: 2063 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 286 of 4868 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.59E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 0/0 at lower/upper bound, average 3.74 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 177 upper limits, 222 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.8% 3.00-3.99 A: 125 70.6% 4.00-4.99 A: 47 26.6% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 222 distance constraints deleted. - candid: read upl n15no_edit2-cycle5.upl append Distance constraint file "n15no_edit2-cycle5.upl" read, 905 upper limits, 1119 assignments. - candid: read upl c13no_edit2-cycle5.upl append Distance constraint file "c13no_edit2-cycle5.upl" read, 2063 upper limits, 2403 assignments. - candid: distance unique 877 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 177 upper limits, 222 assignments. - candid: distance unique 59 duplicate distance constraints deleted. - candid: distance multiple 628 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1581 upper limits, 2010 assignments. - candid: caltab Distance constraints: -2.99 A: 261 16.5% 3.00-3.99 A: 995 62.9% 4.00-4.99 A: 315 19.9% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1581 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, 1581 upper limits, 2010 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23284). Structure annealed in 39 s, f = 12.9463. Structure annealed in 39 s, f = 20.6649. Structure annealed in 40 s, f = 11.1864. Structure annealed in 39 s, f = 8.69874. Structure annealed in 40 s, f = 19.8028. Structure annealed in 39 s, f = 21.6912. Structure annealed in 40 s, f = 11.3867. Structure annealed in 40 s, f = 8.82326. Structure annealed in 39 s, f = 21.6950. Structure annealed in 39 s, f = 10.1598. Structure annealed in 39 s, f = 16.1175. Structure annealed in 39 s, f = 17.8732. Structure annealed in 40 s, f = 13.0329. Structure annealed in 40 s, f = 15.9206. Structure annealed in 40 s, f = 15.1703. Structure annealed in 40 s, f = 12.2878. Structure annealed in 39 s, f = 8.20102. Structure annealed in 40 s, f = 13.2314. Structure annealed in 39 s, f = 9.98495. Structure annealed in 39 s, f = 34.4174. Structure annealed in 39 s, f = 23.9075. Structure annealed in 39 s, f = 18.4945. Structure annealed in 39 s, f = 16.9718. Structure annealed in 39 s, f = 10.4686. Structure annealed in 39 s, f = 13.3586. Structure annealed in 40 s, f = 17.2399. Structure annealed in 39 s, f = 12.1546. Structure annealed in 39 s, f = 10.8581. Structure annealed in 39 s, f = 40.2653. Structure annealed in 40 s, f = 13.6320. Structure annealed in 39 s, f = 19.2894. Structure annealed in 39 s, f = 11.8213. Structure annealed in 39 s, f = 17.8045. Structure annealed in 40 s, f = 17.1264. Structure annealed in 40 s, f = 9.19513. Structure annealed in 39 s, f = 19.0673. Structure annealed in 39 s, f = 10.9289. Structure annealed in 40 s, f = 10.2203. Structure annealed in 40 s, f = 31.5369. Structure annealed in 40 s, f = 18.2281. Structure annealed in 39 s, f = 10.9610. Structure annealed in 39 s, f = 29.1930. Structure annealed in 39 s, f = 42.2380. Structure annealed in 40 s, f = 19.6315. Structure annealed in 40 s, f = 19.1574. Structure annealed in 40 s, f = 10.6602. Structure annealed in 40 s, f = 14.8037. Structure annealed in 40 s, f = 18.4015. Structure annealed in 39 s, f = 15.4587. Structure annealed in 39 s, f = 16.9650. Structure annealed in 39 s, f = 14.4969. Structure annealed in 38 s, f = 11.8206. Structure annealed in 39 s, f = 19.0918. Structure annealed in 45 s, f = 17.5528. Structure annealed in 45 s, f = 22.0918. Structure annealed in 40 s, f = 23.1923. Structure annealed in 40 s, f = 18.1062. Structure annealed in 39 s, f = 19.0449. Structure annealed in 40 s, f = 18.3563. Structure annealed in 40 s, f = 33.1856. Structure annealed in 39 s, f = 13.9340. Structure annealed in 39 s, f = 20.8080. Structure annealed in 39 s, f = 9.67939. Structure annealed in 40 s, f = 15.5887. Structure annealed in 40 s, f = 17.8919. Structure annealed in 39 s, f = 9.74307. Structure annealed in 40 s, f = 20.2543. Structure annealed in 40 s, f = 45.6306. Structure annealed in 49 s, f = 62.6797. Structure annealed in 49 s, f = 9.56546. Structure annealed in 39 s, f = 12.5830. Structure annealed in 39 s, f = 12.4432. Structure annealed in 39 s, f = 9.36631. Structure annealed in 40 s, f = 16.8340. Structure annealed in 40 s, f = 10.0371. Structure annealed in 39 s, f = 11.4285. Structure annealed in 40 s, f = 16.2994. Structure annealed in 40 s, f = 12.8401. Structure annealed in 51 s, f = 16.0620. Structure annealed in 51 s, f = 13.9406. Structure annealed in 39 s, f = 16.0620. Structure annealed in 39 s, f = 18.7567. Structure annealed in 39 s, f = 19.3024. Structure annealed in 40 s, f = 19.9803. Structure annealed in 39 s, f = 13.4841. Structure annealed in 39 s, f = 11.0012. Structure annealed in 39 s, f = 12.1434. Structure annealed in 39 s, f = 11.1613. Structure annealed in 53 s, f = 14.3702. Structure annealed in 53 s, f = 11.6009. Structure annealed in 39 s, f = 13.2247. Structure annealed in 39 s, f = 25.0804. Structure annealed in 39 s, f = 26.6130. Structure annealed in 39 s, f = 8.64657. Structure annealed in 39 s, f = 10.9018. Structure annealed in 39 s, f = 11.7125. Structure annealed in 40 s, f = 18.7009. Structure annealed in 39 s, f = 16.5054. Structure annealed in 32 s, f = 21.2534. Structure annealed in 33 s, f = 23.1733. 100 structures finished in 423 s (4 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.20 134 31.2 0.54 4 9.7 0.27 4 126.7 9.30 2 8.65 129 30.4 0.51 6 11.3 0.26 7 126.0 8.40 3 8.70 124 30.9 0.51 5 10.8 0.29 2 122.1 7.08 4 8.82 131 30.6 0.58 5 12.5 0.26 3 126.5 7.51 5 9.20 118 31.1 0.83 3 10.7 0.26 4 128.3 6.80 6 9.37 127 32.4 0.66 2 11.3 0.27 5 127.2 7.09 7 9.57 131 32.2 0.64 6 10.8 0.31 5 135.1 8.91 8 9.68 130 33.0 0.71 5 12.2 0.26 6 145.6 7.12 9 9.74 133 33.5 0.58 3 12.9 0.25 3 118.5 7.14 10 9.98 128 33.7 0.81 6 11.1 0.29 4 130.1 7.71 11 10.04 136 34.4 0.58 3 11.3 0.23 2 128.4 5.90 12 10.16 131 32.8 0.84 5 10.5 0.28 6 154.8 9.35 13 10.22 140 33.8 0.84 7 12.5 0.29 4 125.4 6.89 14 10.47 137 34.1 0.55 5 12.7 0.29 6 153.1 9.36 15 10.66 115 33.0 0.60 4 11.6 0.29 7 159.2 8.98 16 10.86 128 32.6 0.63 6 12.6 0.38 8 165.4 9.43 17 10.90 134 34.3 0.77 5 11.8 0.28 4 161.3 8.05 18 10.93 131 33.7 0.67 7 12.1 0.30 6 146.9 7.66 19 10.96 130 34.8 0.77 3 11.2 0.26 6 131.9 8.66 20 11.00 142 36.7 0.69 6 11.6 0.30 4 146.6 6.44 Ave 9.91 130 33.0 0.67 5 11.6 0.28 5 137.9 7.89 +/- 0.85 6 1.6 0.11 1 0.8 0.03 2 14.3 1.07 Min 8.20 115 30.4 0.51 2 9.7 0.23 2 118.5 5.90 Max 11.00 142 36.7 0.84 7 12.9 0.38 8 165.4 9.43 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, 1581 upper limits, 2010 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 784 with multiple volume contributions : 179 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 44 with assignment : 1050 with unique assignment : 873 with multiple assignment : 177 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: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1929 with multiple volume contributions : 301 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 92 with assignment : 2607 with unique assignment : 2203 with multiple assignment : 404 with reference assignment : 1605 with identical reference assignment : 1326 with compatible reference assignment : 270 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 1002 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD1 LEU 40 2.8 QD2 LEU 40 3.8 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 : 162 with multiple volume contributions : 38 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 187 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 : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1288 of 4763 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3197 of 4763 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.55E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 278 of 4763 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.64E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4763 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1277 of 4723 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.46E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 900 upper limits added, 0/1 at lower/upper bound, average 3.88 A. - candid: write upl n15no_edit2-cycle6.upl Distance constraint file "n15no_edit2-cycle6.upl" written, 900 upper limits, 1061 assignments. - candid: caltab Distance constraints: -2.99 A: 28 3.1% 3.00-3.99 A: 483 53.7% 4.00-4.99 A: 388 43.1% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 900 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3176 of 4723 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.57E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2062 upper limits added, 49/23 at lower/upper bound, average 3.53 A. - candid: write upl c13no_edit2-cycle6.upl Distance constraint file "c13no_edit2-cycle6.upl" written, 2062 upper limits, 2326 assignments. - candid: caltab Distance constraints: -2.99 A: 356 17.3% 3.00-3.99 A: 1300 63.0% 4.00-4.99 A: 363 17.6% 5.00-5.99 A: 43 2.1% 6.00- A: 0 0.0% All: 2062 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 270 of 4723 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.37E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 178 upper limits added, 0/0 at lower/upper bound, average 4.00 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 178 upper limits, 207 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 80 44.9% 4.00-4.99 A: 97 54.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 178 100.0% - candid: distance delete 207 distance constraints deleted. - candid: read upl n15no_edit2-cycle6.upl append Distance constraint file "n15no_edit2-cycle6.upl" read, 900 upper limits, 1061 assignments. - candid: read upl c13no_edit2-cycle6.upl append Distance constraint file "c13no_edit2-cycle6.upl" read, 2062 upper limits, 2326 assignments. - candid: distance unique 920 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 178 upper limits, 207 assignments. - candid: distance unique 66 duplicate distance constraints deleted. - candid: distance multiple 688 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1466 upper limits, 1767 assignments. - candid: caltab Distance constraints: -2.99 A: 113 7.7% 3.00-3.99 A: 831 56.7% 4.00-4.99 A: 507 34.6% 5.00-5.99 A: 15 1.0% 6.00- A: 0 0.0% All: 1466 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, 1466 upper limits, 1767 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23284). Structure annealed in 38 s, f = 3.92124. Structure annealed in 38 s, f = 29.9137. Structure annealed in 38 s, f = 6.54271. Structure annealed in 37 s, f = 4.47382. Structure annealed in 38 s, f = 2.28212. Structure annealed in 38 s, f = 32.0499. Structure annealed in 37 s, f = 6.31978. Structure annealed in 37 s, f = 4.65158. Structure annealed in 37 s, f = 3.04273. Structure annealed in 38 s, f = 2.53254. Structure annealed in 37 s, f = 7.20550. Structure annealed in 37 s, f = 4.52145. Structure annealed in 37 s, f = 7.74139. Structure annealed in 38 s, f = 48.9577. Structure annealed in 38 s, f = 6.15510. Structure annealed in 38 s, f = 33.8367. Structure annealed in 38 s, f = 2.72829. Structure annealed in 38 s, f = 3.73917. Structure annealed in 37 s, f = 6.63626. Structure annealed in 37 s, f = 3.55453. Structure annealed in 37 s, f = 32.2494. Structure annealed in 37 s, f = 23.4689. Structure annealed in 37 s, f = 11.6682. Structure annealed in 38 s, f = 5.57563. Structure annealed in 38 s, f = 6.42923. Structure annealed in 37 s, f = 3.84709. Structure annealed in 38 s, f = 4.05112. Structure annealed in 38 s, f = 3.77317. Structure annealed in 37 s, f = 4.46719. Structure annealed in 37 s, f = 12.8579. Structure annealed in 37 s, f = 4.86678. Structure annealed in 37 s, f = 20.4598. Structure annealed in 38 s, f = 3.47325. Structure annealed in 37 s, f = 12.5191. Structure annealed in 38 s, f = 3.58355. Structure annealed in 38 s, f = 3.99914. Structure annealed in 38 s, f = 2.39549. Structure annealed in 37 s, f = 10.5063. Structure annealed in 38 s, f = 10.8764. Structure annealed in 37 s, f = 13.9556. Structure annealed in 37 s, f = 8.92036. Structure annealed in 37 s, f = 4.97628. Structure annealed in 37 s, f = 3.01024. Structure annealed in 37 s, f = 4.09558. Structure annealed in 39 s, f = 2.22867. Structure annealed in 38 s, f = 2.02363. Structure annealed in 37 s, f = 12.3760. Structure annealed in 38 s, f = 20.0965. Structure annealed in 37 s, f = 5.81590. Structure annealed in 38 s, f = 3.09825. Structure annealed in 37 s, f = 3.65775. Structure annealed in 37 s, f = 11.0966. Structure annealed in 37 s, f = 3.60664. Structure annealed in 38 s, f = 9.48603. Structure annealed in 39 s, f = 2.72897. Structure annealed in 38 s, f = 4.25900. Structure annealed in 38 s, f = 7.04046. Structure annealed in 37 s, f = 4.56297. Structure annealed in 38 s, f = 6.66700. Structure annealed in 38 s, f = 3.08946. Structure annealed in 37 s, f = 3.43995. Structure annealed in 37 s, f = 3.07108. Structure annealed in 38 s, f = 3.24195. Structure annealed in 38 s, f = 4.35593. Structure annealed in 38 s, f = 23.7450. Structure annealed in 38 s, f = 26.1921. Structure annealed in 43 s, f = 6.04144. Structure annealed in 38 s, f = 6.85604. Structure annealed in 43 s, f = 7.94051. Structure annealed in 37 s, f = 5.22786. Structure annealed in 37 s, f = 6.12950. Structure annealed in 37 s, f = 4.48692. Structure annealed in 37 s, f = 8.59277. Structure annealed in 37 s, f = 6.34674. Structure annealed in 38 s, f = 3.71847. Structure annealed in 37 s, f = 8.86003. Structure annealed in 38 s, f = 3.65632. Structure annealed in 38 s, f = 2.39155. Structure annealed in 46 s, f = 3.51897. Structure annealed in 47 s, f = 8.19138. Structure annealed in 37 s, f = 4.28667. Structure annealed in 37 s, f = 4.42297. Structure annealed in 38 s, f = 4.70475. Structure annealed in 38 s, f = 4.96904. Structure annealed in 38 s, f = 5.25118. Structure annealed in 40 s, f = 3.37099. Structure annealed in 38 s, f = 3.64079. Structure annealed in 38 s, f = 2.33094. Structure annealed in 49 s, f = 2.54669. Structure annealed in 49 s, f = 7.69977. Structure annealed in 37 s, f = 24.5006. Structure annealed in 36 s, f = 2.68994. Structure annealed in 36 s, f = 2.30971. Structure annealed in 37 s, f = 3.33679. Structure annealed in 38 s, f = 10.3426. Structure annealed in 39 s, f = 385.733. Structure annealed in 38 s, f = 3.61678. Structure annealed in 38 s, f = 12.9120. Structure annealed in 51 s, f = 1.96991. Structure annealed in 50 s, f = 3.95509. 100 structures finished in 418 s (4 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.97 25 7.7 0.29 2 5.2 0.25 3 65.5 6.51 2 2.02 25 8.3 0.37 2 6.1 0.22 2 58.9 5.74 3 2.23 38 9.7 0.45 2 5.5 0.25 0 67.1 3.06 4 2.28 30 9.1 0.39 4 5.4 0.23 1 75.7 8.58 5 2.31 34 9.3 0.47 1 5.6 0.21 0 58.3 3.69 6 2.33 34 9.6 0.30 2 5.5 0.25 1 69.7 5.35 7 2.39 29 9.3 0.55 1 4.9 0.30 3 92.1 6.51 8 2.40 24 9.6 0.35 2 5.9 0.28 1 77.3 5.44 9 2.53 32 8.8 0.34 3 7.0 0.29 1 66.5 7.24 10 2.55 28 8.5 0.63 3 6.1 0.27 3 69.2 6.48 11 2.69 41 10.6 0.40 2 6.6 0.21 1 71.8 5.44 12 2.73 38 11.8 0.42 0 5.6 0.19 0 68.3 5.00 13 2.73 30 10.2 0.33 4 6.3 0.23 3 94.2 5.81 14 3.01 32 10.3 0.43 3 6.6 0.29 1 63.3 5.41 15 3.04 29 9.9 0.56 3 8.1 0.29 1 75.1 6.00 16 3.07 42 11.8 0.47 2 6.2 0.25 0 78.5 3.49 17 3.09 36 11.2 0.37 2 7.6 0.27 2 88.6 6.84 18 3.10 37 10.7 0.40 2 6.9 0.26 4 83.3 7.34 19 3.24 32 10.8 0.44 2 7.4 0.22 4 100.3 5.87 20 3.34 29 10.9 0.61 3 6.8 0.30 0 72.7 4.91 Ave 2.65 32 9.9 0.43 2 6.3 0.25 2 74.8 5.74 +/- 0.40 5 1.1 0.09 1 0.8 0.03 1 11.4 1.30 Min 1.97 24 7.7 0.29 0 4.9 0.19 0 58.3 3.06 Max 3.34 42 11.8 0.63 4 8.1 0.30 4 100.3 8.58 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, 1466 upper limits, 1767 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 959 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 1094 without assignment : 59 with assignment : 1035 with unique assignment : 1035 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 : 906 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 3.0 Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 2224 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 2699 without assignment : 109 with assignment : 2590 with unique assignment : 2590 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1574 with compatible reference assignment : 0 with incompatible reference assignment : 30 with additional reference assignment : 1 with additional assignment : 986 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.6 QD2 LEU 40 4.1 HN LYS+ 65 3.0 QG2 VAL 107 2.7 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 199 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 240 without assignment : 22 with assignment : 218 with unique assignment : 218 with multiple assignment : 0 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 186 Atoms with eliminated volume contribution > 2.5: QD PHE 97 2.5 - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1094 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.25E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 2699 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.80E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 240 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4033 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1094 of 4033 assignments selected. - candid: write peaks n15no_edit2-cycle7.peaks Peak list "n15no_edit2-cycle7.peaks" written, 1094 peaks, 1014 assignments. - candid: write peaks n15no_edit2-cycle7-ref.peaks reference Peak list "n15no_edit2-cycle7-ref.peaks" written, 1094 peaks, 129 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.04E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 885 upper limits added, 0/3 at lower/upper bound, average 3.94 A. - candid: write upl n15no_edit2-cycle7.upl Distance constraint file "n15no_edit2-cycle7.upl" written, 885 upper limits, 885 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 463 52.3% 4.00-4.99 A: 393 44.4% 5.00-5.99 A: 9 1.0% 6.00- A: 0 0.0% All: 885 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 2699 of 4033 assignments selected. - candid: write peaks c13no_edit2-cycle7.peaks Peak list "c13no_edit2-cycle7.peaks" written, 2699 peaks, 2507 assignments. - candid: write peaks c13no_edit2-cycle7-ref.peaks reference Peak list "c13no_edit2-cycle7-ref.peaks" written, 2699 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2042 upper limits added, 45/23 at lower/upper bound, average 3.55 A. - candid: write upl c13no_edit2-cycle7.upl Distance constraint file "c13no_edit2-cycle7.upl" written, 2042 upper limits, 2042 assignments. - candid: caltab Distance constraints: -2.99 A: 342 16.7% 3.00-3.99 A: 1279 62.6% 4.00-4.99 A: 376 18.4% 5.00-5.99 A: 45 2.2% 6.00- A: 0 0.0% All: 2042 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 240 of 4033 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 240 peaks, 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 5.56E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 4.02 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_edit2-cycle7.upl append Distance constraint file "n15no_edit2-cycle7.upl" read, 885 upper limits, 885 assignments. - candid: read upl c13no_edit2-cycle7.upl append Distance constraint file "c13no_edit2-cycle7.upl" read, 2042 upper limits, 2042 assignments. - candid: distance unique 1064 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 76 duplicate distance constraints deleted. - candid: distance multiple 611 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1352 upper limits, 1352 assignments. - candid: caltab Distance constraints: -2.99 A: 102 7.5% 3.00-3.99 A: 761 56.3% 4.00-4.99 A: 470 34.8% 5.00-5.99 A: 19 1.4% 6.00- A: 0 0.0% All: 1352 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, 1352 upper limits, 1352 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23284). Structure annealed in 36 s, f = 2.03219. Structure annealed in 35 s, f = 11.4556. Structure annealed in 36 s, f = 9.67338. Structure annealed in 35 s, f = 5.21975. Structure annealed in 36 s, f = 3.15663. Structure annealed in 35 s, f = 50.3117. Structure annealed in 37 s, f = 2.98036. Structure annealed in 35 s, f = 29.4024. Structure annealed in 36 s, f = 5.44661. Structure annealed in 35 s, f = 1.70326. Structure annealed in 35 s, f = 3.76879. Structure annealed in 35 s, f = 4.95639. Structure annealed in 35 s, f = 8.73575. Structure annealed in 35 s, f = 9.44990. Structure annealed in 36 s, f = 4.46000. Structure annealed in 36 s, f = 5.41752. Structure annealed in 35 s, f = 10.7545. Structure annealed in 35 s, f = 12.9041. Structure annealed in 35 s, f = 9.04292. Structure annealed in 36 s, f = 2.51308. Structure annealed in 35 s, f = 30.9500. Structure annealed in 35 s, f = 3.38648. Structure annealed in 35 s, f = 4.26335. Structure annealed in 35 s, f = 9.57586. Structure annealed in 35 s, f = 3.27447. Structure annealed in 36 s, f = 10.0337. Structure annealed in 35 s, f = 8.26576. Structure annealed in 35 s, f = 10.1675. Structure annealed in 35 s, f = 2.75288. Structure annealed in 35 s, f = 7.65554. Structure annealed in 35 s, f = 6.51288. Structure annealed in 36 s, f = 22.3289. Structure annealed in 35 s, f = 4.38771. Structure annealed in 35 s, f = 13.6266. Structure annealed in 36 s, f = 9.01580. Structure annealed in 35 s, f = 4.13025. Structure annealed in 35 s, f = 22.4414. Structure annealed in 35 s, f = 3.74952. Structure annealed in 36 s, f = 8.63517. Structure annealed in 35 s, f = 6.73029. Structure annealed in 35 s, f = 24.5138. Structure annealed in 35 s, f = 5.63298. Structure annealed in 35 s, f = 12.5871. Structure annealed in 35 s, f = 3.53835. Structure annealed in 38 s, f = 12.3486. Structure annealed in 35 s, f = 7.38158. Structure annealed in 36 s, f = 9.67865. Structure annealed in 36 s, f = 8.50269. Structure annealed in 38 s, f = 6.63577. Structure annealed in 35 s, f = 8.82543. Structure annealed in 35 s, f = 5.90178. Structure annealed in 35 s, f = 6.40135. Structure annealed in 36 s, f = 17.5419. Structure annealed in 35 s, f = 7.18581. Structure annealed in 36 s, f = 13.6246. Structure annealed in 35 s, f = 6.85444. Structure annealed in 36 s, f = 8.63074. Structure annealed in 36 s, f = 3.06062. Structure annealed in 43 s, f = 7.81766. Structure annealed in 43 s, f = 5.23987. Structure annealed in 35 s, f = 4.59874. Structure annealed in 35 s, f = 2.71119. Structure annealed in 35 s, f = 6.94273. Structure annealed in 35 s, f = 3.26305. Structure annealed in 35 s, f = 8.04423. Structure annealed in 36 s, f = 9.11192. Structure annealed in 35 s, f = 8.24006. Structure annealed in 35 s, f = 5.98288. Structure annealed in 45 s, f = 6.44433. Structure annealed in 46 s, f = 3.89753. Structure annealed in 35 s, f = 5.02715. Structure annealed in 35 s, f = 6.29862. Structure annealed in 36 s, f = 9.61118. Structure annealed in 36 s, f = 6.10738. Structure annealed in 36 s, f = 4.43891. Structure annealed in 36 s, f = 2.87019. Structure annealed in 35 s, f = 4.93023. Structure annealed in 35 s, f = 4.62296. Structure annealed in 47 s, f = 27.9520. Structure annealed in 48 s, f = 5.25039. Structure annealed in 35 s, f = 2.65916. Structure annealed in 36 s, f = 7.10685. Structure annealed in 35 s, f = 8.23680. Structure annealed in 35 s, f = 6.16686. Structure annealed in 36 s, f = 16.1495. Structure annealed in 36 s, f = 10.9663. Structure annealed in 36 s, f = 13.6264. Structure annealed in 36 s, f = 7.22700. Structure annealed in 35 s, f = 7.13559. Structure annealed in 48 s, f = 4.20775. Structure annealed in 35 s, f = 4.30423. Structure annealed in 47 s, f = 6.20513. Structure annealed in 35 s, f = 2.57502. Structure annealed in 35 s, f = 5.57866. Structure annealed in 36 s, f = 5.55775. Structure annealed in 36 s, f = 5.38576. Structure annealed in 36 s, f = 8.76949. Structure annealed in 35 s, f = 8.78693. Structure annealed in 29 s, f = 4.39669. Structure annealed in 29 s, f = 4.49978. 100 structures finished in 382 s (3 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.70 29 8.3 0.34 1 4.4 0.21 1 52.9 7.57 2 2.03 33 10.1 0.32 1 4.5 0.21 0 60.6 4.33 3 2.51 37 11.1 0.29 3 5.6 0.22 0 65.4 4.10 4 2.58 39 11.0 0.32 0 6.1 0.20 1 66.7 7.82 5 2.66 42 12.0 0.43 2 5.5 0.22 0 60.3 3.62 6 2.71 38 11.2 0.38 3 6.2 0.23 1 82.3 5.36 7 2.75 44 12.1 0.31 2 5.6 0.21 2 81.6 5.66 8 2.87 38 11.3 0.36 4 6.4 0.26 0 51.1 4.46 9 2.98 49 13.0 0.39 2 5.5 0.25 1 66.1 7.51 10 3.06 53 12.2 0.33 2 6.8 0.24 0 81.1 4.55 11 3.16 49 12.8 0.44 3 6.0 0.23 0 70.7 3.86 12 3.26 40 12.6 0.58 2 5.4 0.26 2 79.0 6.44 13 3.27 47 12.6 0.54 1 5.8 0.23 0 85.8 3.96 14 3.39 46 12.9 0.60 2 6.6 0.23 0 67.7 3.30 15 3.54 40 12.3 0.54 3 7.1 0.25 0 77.8 4.92 16 3.75 46 13.4 0.63 4 7.2 0.23 0 71.5 4.29 17 3.77 53 14.3 0.43 3 7.1 0.24 1 78.6 7.27 18 3.90 49 14.2 0.53 3 6.2 0.24 1 67.8 5.12 19 4.13 46 13.3 1.00 1 6.4 0.21 3 97.3 6.48 20 4.21 49 14.0 0.68 3 6.9 0.25 1 81.3 5.12 Ave 3.11 43 12.2 0.47 2 6.1 0.23 1 72.3 5.29 +/- 0.65 6 1.4 0.17 1 0.8 0.02 1 11.3 1.39 Min 1.70 29 8.3 0.29 0 4.4 0.20 0 51.1 3.30 Max 4.21 53 14.3 1.00 4 7.2 0.26 3 97.3 7.82 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 20:54:31