11-Aug-2004 20:54:32 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 23847). Structure annealed in 62 s, f = 105.069. Structure annealed in 62 s, f = 131.695. Structure annealed in 61 s, f = 64.5349. Structure annealed in 62 s, f = 180.117. Structure annealed in 63 s, f = 130.185. Structure annealed in 63 s, f = 129.738. Structure annealed in 63 s, f = 168.599. Structure annealed in 63 s, f = 188.594. Structure annealed in 64 s, f = 213.605. Structure annealed in 63 s, f = 151.389. Structure annealed in 62 s, f = 152.826. Structure annealed in 61 s, f = 154.389. Structure annealed in 61 s, f = 121.238. Structure annealed in 62 s, f = 132.342. Structure annealed in 63 s, f = 166.421. Structure annealed in 62 s, f = 84.8667. Structure annealed in 63 s, f = 144.353. Structure annealed in 63 s, f = 208.273. Structure annealed in 64 s, f = 128.635. Structure annealed in 64 s, f = 161.322. Structure annealed in 61 s, f = 114.799. Structure annealed in 62 s, f = 166.440. Structure annealed in 62 s, f = 122.579. Structure annealed in 62 s, f = 88.1817. Structure annealed in 62 s, f = 149.327. Structure annealed in 63 s, f = 165.657. Structure annealed in 63 s, f = 152.235. Structure annealed in 62 s, f = 93.4814. Structure annealed in 63 s, f = 118.921. Structure annealed in 63 s, f = 186.344. Structure annealed in 62 s, f = 161.082. Structure annealed in 61 s, f = 74.5099. Structure annealed in 61 s, f = 127.977. Structure annealed in 64 s, f = 177.221. Structure annealed in 63 s, f = 208.911. Structure annealed in 63 s, f = 120.900. Structure annealed in 63 s, f = 134.048. Structure annealed in 62 s, f = 99.4552. Structure annealed in 64 s, f = 177.152. Structure annealed in 64 s, f = 171.764. Structure annealed in 62 s, f = 119.743. Structure annealed in 61 s, f = 84.4138. Structure annealed in 61 s, f = 66.4241. Structure annealed in 62 s, f = 166.328. Structure annealed in 62 s, f = 120.732. Structure annealed in 62 s, f = 67.0698. Structure annealed in 63 s, f = 167.055. Structure annealed in 63 s, f = 158.407. Structure annealed in 63 s, f = 208.125. Structure annealed in 63 s, f = 152.652. Structure annealed in 61 s, f = 104.357. Structure annealed in 62 s, f = 139.551. Structure annealed in 62 s, f = 156.351. Structure annealed in 62 s, f = 155.865. Structure annealed in 63 s, f = 142.252. Structure annealed in 63 s, f = 179.347. Structure annealed in 63 s, f = 136.266. Structure annealed in 63 s, f = 153.054. Structure annealed in 64 s, f = 170.754. Structure annealed in 63 s, f = 117.226. Structure annealed in 62 s, f = 106.039. Structure annealed in 62 s, f = 157.974. Structure annealed in 62 s, f = 184.068. Structure annealed in 63 s, f = 232.035. Structure annealed in 63 s, f = 156.249. Structure annealed in 63 s, f = 106.030. Structure annealed in 63 s, f = 158.303. Structure annealed in 63 s, f = 156.553. Structure annealed in 64 s, f = 209.364. Structure annealed in 64 s, f = 336.139. Structure annealed in 61 s, f = 74.2055. Structure annealed in 62 s, f = 169.838. Structure annealed in 62 s, f = 185.332. Structure annealed in 63 s, f = 189.116. Structure annealed in 62 s, f = 152.808. Structure annealed in 61 s, f = 86.7822. Structure annealed in 63 s, f = 125.343. Structure annealed in 62 s, f = 99.7045. Structure annealed in 63 s, f = 97.2460. Structure annealed in 63 s, f = 158.589. Structure annealed in 62 s, f = 164.059. Structure annealed in 61 s, f = 55.8919. Structure annealed in 62 s, f = 189.282. Structure annealed in 62 s, f = 141.766. Structure annealed in 63 s, f = 155.720. Structure annealed in 62 s, f = 172.078. Structure annealed in 63 s, f = 152.138. Structure annealed in 64 s, f = 164.171. Structure annealed in 63 s, f = 170.150. Structure annealed in 63 s, f = 104.444. Structure annealed in 61 s, f = 156.444. Structure annealed in 62 s, f = 92.9857. Structure annealed in 62 s, f = 163.347. Structure annealed in 63 s, f = 175.851. Structure annealed in 60 s, f = 207.155. Structure annealed in 62 s, f = 117.720. Structure annealed in 63 s, f = 137.354. Structure annealed in 63 s, f = 157.447. Structure annealed in 62 s, f = 73.3434. Structure annealed in 63 s, f = 118.350. 100 structures finished in 636 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 55.89 4 60.3 2.28 20 26.4 0.48 28 482.0 29.16 2 64.53 3 69.5 1.91 30 33.8 0.58 37 596.3 37.12 3 66.42 4 69.7 2.12 42 36.0 0.56 41 546.3 26.14 4 67.07 3 68.8 2.66 35 33.4 0.62 34 535.8 28.04 5 73.34 3 80.3 1.96 35 35.1 0.59 29 549.0 37.04 6 74.21 4 82.3 2.70 44 39.6 0.63 29 487.1 28.66 7 74.51 3 77.7 2.16 42 36.3 0.44 51 687.7 39.49 8 84.41 3 88.7 2.26 45 41.1 0.44 45 651.4 54.22 9 84.87 1 74.4 2.26 29 33.7 0.70 45 802.2 68.83 10 86.78 5 85.8 1.95 39 38.1 0.50 39 666.2 35.37 11 88.18 4 89.5 2.69 43 38.1 0.81 49 722.7 63.55 12 92.99 0 100.5 1.41 64 52.3 0.62 41 698.0 36.11 13 93.48 3 101.8 1.80 43 42.7 0.54 52 774.7 33.20 14 97.25 3 100.8 1.64 47 43.3 0.94 40 651.4 49.17 15 99.46 2 88.0 2.26 56 47.2 0.68 62 934.6 42.84 16 99.70 5 81.6 3.48 59 42.8 0.71 42 701.4 75.77 17 104.36 2 94.0 2.62 46 43.4 0.69 58 952.0 54.68 18 104.44 5 89.0 2.50 54 40.5 0.71 46 816.0 59.93 19 105.07 4 93.8 2.12 53 39.4 0.57 55 883.7 80.83 20 106.03 2 103.3 1.87 69 55.4 0.80 50 786.8 37.89 Ave 86.15 3 85.0 2.23 45 39.9 0.63 44 696.3 45.90 +/- 15.15 1 12.0 0.45 12 6.5 0.13 9 136.5 16.17 Min 55.89 0 60.3 1.41 20 26.4 0.44 28 482.0 26.14 Max 106.03 5 103.3 3.48 69 55.4 0.94 62 952.0 80.83 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 : 37 with assignment : 1057 with unique assignment : 549 with multiple assignment : 508 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 928 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 : 1240 with multiple volume contributions : 990 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 83 with assignment : 2616 with unique assignment : 1547 with multiple assignment : 1069 with reference assignment : 1605 with identical reference assignment : 1022 with compatible reference assignment : 575 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1011 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 2.9 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 71 with multiple volume contributions : 129 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 102 with multiple assignment : 120 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2028 of 7069 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.26E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4500 of 7069 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.84E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 541 of 7069 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7069 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1936 of 6840 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.76E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 916 upper limits added, 0/1 at lower/upper bound, average 3.84 A. - candid: write upl n15no_edit2-cycle2.upl Distance constraint file "n15no_edit2-cycle2.upl" written, 916 upper limits, 1736 assignments. - candid: caltab Distance constraints: -2.99 A: 41 4.5% 3.00-3.99 A: 503 54.9% 4.00-4.99 A: 371 40.5% 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, 4376 of 6840 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.77E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2123 upper limits added, 80/18 at lower/upper bound, average 3.40 A. - candid: write upl c13no_edit2-cycle2.upl Distance constraint file "c13no_edit2-cycle2.upl" written, 2123 upper limits, 3587 assignments. - candid: caltab Distance constraints: -2.99 A: 509 24.0% 3.00-3.99 A: 1378 64.9% 4.00-4.99 A: 207 9.8% 5.00-5.99 A: 29 1.4% 6.00- A: 0 0.0% All: 2123 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 528 of 6840 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 187 upper limits added, 0/0 at lower/upper bound, average 4.51 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 187 upper limits, 474 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 12.3% 4.00-4.99 A: 142 75.9% 5.00-5.99 A: 22 11.8% 6.00- A: 0 0.0% All: 187 100.0% - candid: distance delete 474 distance constraints deleted. - candid: read upl n15no_edit2-cycle2.upl append Distance constraint file "n15no_edit2-cycle2.upl" read, 916 upper limits, 1736 assignments. - candid: read upl c13no_edit2-cycle2.upl append Distance constraint file "c13no_edit2-cycle2.upl" read, 2123 upper limits, 3587 assignments. - candid: distance unique 516 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 187 upper limits, 474 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 301 of 2683 distance constraints, 859 of 5156 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 301 constraints: 1 unchanged, 300 combined, 0 deleted. - candid: distance select "*, *" 2683 of 2683 distance constraints, 6010 of 6010 assignments selected. - candid: distance multiple 791 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1892 upper limits, 4776 assignments. - candid: caltab Distance constraints: -2.99 A: 254 13.4% 3.00-3.99 A: 1212 64.1% 4.00-4.99 A: 403 21.3% 5.00-5.99 A: 23 1.2% 6.00- A: 0 0.0% All: 1892 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, 1892 upper limits, 4776 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 23847). Structure annealed in 52 s, f = 50.7992. Structure annealed in 53 s, f = 143.473. Structure annealed in 53 s, f = 208.508. Structure annealed in 51 s, f = 50.6643. Structure annealed in 54 s, f = 149.490. Structure annealed in 53 s, f = 64.6968. Structure annealed in 53 s, f = 106.313. Structure annealed in 52 s, f = 77.7996. Structure annealed in 53 s, f = 81.1688. Structure annealed in 53 s, f = 74.6092. Structure annealed in 52 s, f = 154.314. Structure annealed in 52 s, f = 79.0674. Structure annealed in 53 s, f = 72.3952. Structure annealed in 53 s, f = 131.792. Structure annealed in 53 s, f = 108.364. Structure annealed in 54 s, f = 167.370. Structure annealed in 53 s, f = 104.553. Structure annealed in 53 s, f = 62.3203. Structure annealed in 53 s, f = 39.3652. Structure annealed in 54 s, f = 138.704. Structure annealed in 52 s, f = 40.5057. Structure annealed in 53 s, f = 188.224. Structure annealed in 52 s, f = 36.4210. Structure annealed in 53 s, f = 60.6257. Structure annealed in 52 s, f = 94.1975. Structure annealed in 53 s, f = 99.1800. Structure annealed in 53 s, f = 70.4576. Structure annealed in 52 s, f = 39.6195. Structure annealed in 54 s, f = 111.166. Structure annealed in 55 s, f = 197.899. Structure annealed in 53 s, f = 111.170. Structure annealed in 52 s, f = 67.6317. Structure annealed in 53 s, f = 62.6069. Structure annealed in 53 s, f = 87.5920. Structure annealed in 53 s, f = 88.8472. Structure annealed in 53 s, f = 69.4102. Structure annealed in 52 s, f = 35.8327. Structure annealed in 53 s, f = 72.1789. Structure annealed in 55 s, f = 155.120. Structure annealed in 52 s, f = 38.9280. Structure annealed in 51 s, f = 59.6269. Structure annealed in 53 s, f = 150.142. Structure annealed in 52 s, f = 60.4765. Structure annealed in 53 s, f = 144.364. Structure annealed in 54 s, f = 112.903. Structure annealed in 54 s, f = 96.6952. Structure annealed in 53 s, f = 50.3272. Structure annealed in 54 s, f = 170.375. Structure annealed in 54 s, f = 68.2301. Structure annealed in 55 s, f = 212.894. Structure annealed in 52 s, f = 55.5351. Structure annealed in 52 s, f = 71.3254. Structure annealed in 52 s, f = 83.3100. Structure annealed in 53 s, f = 82.0968. Structure annealed in 53 s, f = 51.2369. Structure annealed in 52 s, f = 40.8018. Structure annealed in 52 s, f = 46.8936. Structure annealed in 53 s, f = 138.036. Structure annealed in 54 s, f = 147.348. Structure annealed in 53 s, f = 69.0929. Structure annealed in 53 s, f = 161.728. Structure annealed in 53 s, f = 173.778. Structure annealed in 52 s, f = 33.1220. Structure annealed in 52 s, f = 44.4816. Structure annealed in 52 s, f = 59.1441. Structure annealed in 52 s, f = 59.3615. Structure annealed in 53 s, f = 49.7714. Structure annealed in 54 s, f = 132.984. Structure annealed in 55 s, f = 186.994. Structure annealed in 54 s, f = 166.680. Structure annealed in 52 s, f = 96.0414. Structure annealed in 53 s, f = 133.177. Structure annealed in 52 s, f = 38.4672. Structure annealed in 53 s, f = 171.390. Structure annealed in 53 s, f = 145.774. Structure annealed in 52 s, f = 54.4371. Structure annealed in 53 s, f = 67.9295. Structure annealed in 54 s, f = 162.101. Structure annealed in 54 s, f = 172.999. Structure annealed in 53 s, f = 77.3319. Structure annealed in 53 s, f = 136.520. Structure annealed in 53 s, f = 147.094. Structure annealed in 53 s, f = 126.176. Structure annealed in 53 s, f = 129.063. Structure annealed in 52 s, f = 43.8057. Structure annealed in 52 s, f = 40.3815. Structure annealed in 52 s, f = 52.2930. Structure annealed in 54 s, f = 175.688. Structure annealed in 54 s, f = 131.947. Structure annealed in 53 s, f = 39.3939. Structure annealed in 52 s, f = 52.2235. Structure annealed in 53 s, f = 183.722. Structure annealed in 53 s, f = 90.0146. Structure annealed in 51 s, f = 83.4976. Structure annealed in 52 s, f = 44.9392. Structure annealed in 53 s, f = 99.1985. Structure annealed in 53 s, f = 81.5381. Structure annealed in 52 s, f = 48.4830. Structure annealed in 55 s, f = 193.980. Structure annealed in 55 s, f = 153.343. 100 structures finished in 543 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 33.12 7 52.1 1.49 6 17.7 0.71 26 366.3 25.10 2 35.83 7 60.1 1.50 11 20.3 0.64 21 305.1 25.27 3 36.42 6 56.1 1.51 9 19.1 0.73 21 309.3 24.30 4 38.47 5 59.8 1.83 13 22.5 0.71 21 359.9 28.84 5 38.93 8 60.4 1.68 5 19.6 0.72 28 365.8 21.79 6 39.37 9 62.1 1.47 12 19.9 0.73 18 340.1 27.60 7 39.39 9 63.0 1.58 8 19.8 0.70 24 345.9 25.09 8 39.62 8 63.6 1.37 16 22.7 0.60 15 325.3 30.07 9 40.38 6 63.1 1.40 9 21.2 0.71 19 333.0 27.71 10 40.51 6 63.5 1.46 12 23.5 0.70 31 400.9 24.66 11 40.80 9 64.9 1.57 16 23.3 0.73 21 347.3 24.95 12 43.81 6 69.7 1.49 15 26.7 0.61 30 366.7 24.82 13 44.48 7 69.5 1.51 18 21.5 0.69 31 391.8 26.07 14 44.94 9 70.0 1.68 14 22.8 0.73 26 359.3 21.87 15 46.89 9 65.4 1.51 11 24.6 0.67 27 453.0 27.57 16 48.48 8 69.3 1.39 15 23.4 0.64 30 462.2 31.38 17 49.77 11 70.3 1.49 26 29.3 0.67 28 402.4 23.24 18 50.33 8 68.9 1.77 17 22.3 0.66 26 442.0 30.05 19 50.66 11 74.6 1.63 18 25.0 0.70 33 418.6 21.92 20 50.80 8 76.7 1.88 16 24.8 0.61 32 389.4 20.30 Ave 42.65 8 65.2 1.56 13 22.5 0.68 25 374.2 25.63 +/- 5.26 2 5.9 0.14 5 2.7 0.04 5 44.1 2.97 Min 33.12 5 52.1 1.37 5 17.7 0.60 15 305.1 20.30 Max 50.80 11 76.7 1.88 26 29.3 0.73 33 462.2 31.38 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, 1892 upper limits, 4776 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 : 664 with multiple volume contributions : 299 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 41 with assignment : 1053 with unique assignment : 763 with multiple assignment : 290 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 : 1741 with multiple volume contributions : 489 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 94 with assignment : 2605 with unique assignment : 2032 with multiple assignment : 573 with reference assignment : 1605 with identical reference assignment : 1263 with compatible reference assignment : 334 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 2.7 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 : 112 with multiple volume contributions : 88 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, 1446 of 5228 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.23E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3429 of 5228 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.27E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 353 of 5228 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.39E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5228 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1430 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.04E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 911 upper limits added, 4/1 at lower/upper bound, average 3.70 A. - candid: write upl n15no_edit2-cycle3.upl Distance constraint file "n15no_edit2-cycle3.upl" written, 911 upper limits, 1225 assignments. - candid: caltab Distance constraints: -2.99 A: 72 7.9% 3.00-3.99 A: 550 60.4% 4.00-4.99 A: 288 31.6% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 911 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3391 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.23E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2102 upper limits added, 118/12 at lower/upper bound, average 3.28 A. - candid: write upl c13no_edit2-cycle3.upl Distance constraint file "c13no_edit2-cycle3.upl" written, 2102 upper limits, 2581 assignments. - candid: caltab Distance constraints: -2.99 A: 650 30.9% 3.00-3.99 A: 1315 62.6% 4.00-4.99 A: 113 5.4% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2102 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 344 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.94E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 184 upper limits added, 0/0 at lower/upper bound, average 4.17 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 184 upper limits, 287 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 58 31.5% 4.00-4.99 A: 124 67.4% 5.00-5.99 A: 1 0.5% 6.00- A: 0 0.0% All: 184 100.0% - candid: distance delete 287 distance constraints deleted. - candid: read upl n15no_edit2-cycle3.upl append Distance constraint file "n15no_edit2-cycle3.upl" read, 911 upper limits, 1225 assignments. - candid: read upl c13no_edit2-cycle3.upl append Distance constraint file "c13no_edit2-cycle3.upl" read, 2102 upper limits, 2581 assignments. - candid: distance unique 831 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 184 upper limits, 287 assignments. - candid: distance unique 48 duplicate distance constraints deleted. - candid: distance multiple 618 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1700 upper limits, 2410 assignments. - candid: caltab Distance constraints: -2.99 A: 310 18.2% 3.00-3.99 A: 1023 60.2% 4.00-4.99 A: 356 20.9% 5.00-5.99 A: 11 0.6% 6.00- A: 0 0.0% All: 1700 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, 1700 upper limits, 2410 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 23847). Structure annealed in 42 s, f = 43.2549. Structure annealed in 43 s, f = 46.1995. Structure annealed in 43 s, f = 54.5248. Structure annealed in 42 s, f = 54.2482. Structure annealed in 43 s, f = 48.0392. Structure annealed in 43 s, f = 55.1199. Structure annealed in 43 s, f = 61.9962. Structure annealed in 43 s, f = 50.2016. Structure annealed in 43 s, f = 53.0663. Structure annealed in 43 s, f = 47.2694. Structure annealed in 42 s, f = 53.0074. Structure annealed in 42 s, f = 59.8827. Structure annealed in 43 s, f = 50.2830. Structure annealed in 42 s, f = 43.2927. Structure annealed in 42 s, f = 54.4207. Structure annealed in 43 s, f = 50.2047. Structure annealed in 43 s, f = 55.9828. Structure annealed in 42 s, f = 53.2927. Structure annealed in 43 s, f = 45.0191. Structure annealed in 43 s, f = 48.2418. Structure annealed in 42 s, f = 43.8435. Structure annealed in 42 s, f = 50.5986. Structure annealed in 42 s, f = 46.5129. Structure annealed in 42 s, f = 54.2532. Structure annealed in 43 s, f = 53.9822. Structure annealed in 43 s, f = 49.0552. Structure annealed in 43 s, f = 52.4172. Structure annealed in 42 s, f = 51.8096. Structure annealed in 43 s, f = 44.7203. Structure annealed in 43 s, f = 47.8307. Structure annealed in 42 s, f = 47.9058. Structure annealed in 42 s, f = 47.2425. Structure annealed in 42 s, f = 51.2553. Structure annealed in 42 s, f = 48.8447. Structure annealed in 43 s, f = 48.4521. Structure annealed in 43 s, f = 47.6784. Structure annealed in 43 s, f = 70.4823. Structure annealed in 43 s, f = 74.2141. Structure annealed in 43 s, f = 48.3780. Structure annealed in 44 s, f = 53.5522. Structure annealed in 42 s, f = 53.6040. Structure annealed in 42 s, f = 50.1641. Structure annealed in 42 s, f = 56.2158. Structure annealed in 42 s, f = 54.0944. Structure annealed in 43 s, f = 49.1582. Structure annealed in 43 s, f = 77.4953. Structure annealed in 43 s, f = 116.551. Structure annealed in 43 s, f = 44.8364. Structure annealed in 44 s, f = 66.1719. Structure annealed in 43 s, f = 93.3414. Structure annealed in 42 s, f = 54.3596. Structure annealed in 42 s, f = 50.0822. Structure annealed in 42 s, f = 54.0147. Structure annealed in 42 s, f = 70.5923. Structure annealed in 43 s, f = 41.5301. Structure annealed in 43 s, f = 44.5495. Structure annealed in 43 s, f = 48.1747. Structure annealed in 43 s, f = 52.8704. Structure annealed in 43 s, f = 81.4235. Structure annealed in 43 s, f = 52.2716. Structure annealed in 42 s, f = 47.2428. Structure annealed in 42 s, f = 51.2121. Structure annealed in 42 s, f = 74.0858. Structure annealed in 42 s, f = 46.2152. Structure annealed in 43 s, f = 99.9820. Structure annealed in 43 s, f = 67.7187. Structure annealed in 43 s, f = 51.9946. Structure annealed in 43 s, f = 47.8989. Structure annealed in 44 s, f = 41.9790. Structure annealed in 43 s, f = 46.7259. Structure annealed in 42 s, f = 58.4777. Structure annealed in 42 s, f = 46.0621. Structure annealed in 42 s, f = 47.2747. Structure annealed in 42 s, f = 52.2754. Structure annealed in 42 s, f = 68.9831. Structure annealed in 43 s, f = 52.2275. Structure annealed in 43 s, f = 65.9474. Structure annealed in 43 s, f = 62.4948. Structure annealed in 43 s, f = 46.1692. Structure annealed in 43 s, f = 68.7899. Structure annealed in 42 s, f = 53.4086. Structure annealed in 42 s, f = 50.7953. Structure annealed in 42 s, f = 52.8549. Structure annealed in 43 s, f = 68.8052. Structure annealed in 43 s, f = 44.6541. Structure annealed in 43 s, f = 42.8899. Structure annealed in 43 s, f = 53.8450. Structure annealed in 43 s, f = 48.3541. Structure annealed in 43 s, f = 43.1597. Structure annealed in 44 s, f = 45.2750. Structure annealed in 42 s, f = 47.1517. Structure annealed in 42 s, f = 50.3586. Structure annealed in 42 s, f = 49.1813. Structure annealed in 42 s, f = 45.1260. Structure annealed in 43 s, f = 56.4028. Structure annealed in 43 s, f = 50.3941. Structure annealed in 44 s, f = 433.619. Structure annealed in 42 s, f = 50.3522. Structure annealed in 43 s, f = 53.4349. Structure annealed in 43 s, f = 55.5258. 100 structures finished in 436 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 41.53 22 80.2 1.08 13 23.5 0.37 23 301.4 17.05 2 41.98 23 77.9 1.07 13 26.0 0.33 22 303.8 15.66 3 42.89 24 79.6 1.04 16 24.4 0.43 24 337.1 19.85 4 43.16 20 80.8 1.22 10 25.9 0.32 20 310.8 15.71 5 43.25 22 78.5 1.07 15 24.3 0.49 20 297.2 19.05 6 43.29 21 78.9 1.08 15 24.4 0.39 25 334.7 17.10 7 43.84 21 78.1 1.11 17 25.4 0.42 24 339.4 19.54 8 44.55 25 81.5 1.16 14 23.8 0.30 22 285.9 12.42 9 44.65 23 80.7 1.12 22 25.3 0.40 24 344.8 23.74 10 44.72 22 84.0 1.09 16 24.6 0.36 25 327.6 16.09 11 44.84 24 82.4 1.36 15 25.3 0.38 21 292.6 15.78 12 45.02 22 83.2 1.18 21 24.9 0.38 24 292.2 19.40 13 45.13 25 80.9 1.14 24 26.1 0.36 23 321.6 12.95 14 45.28 22 81.7 1.26 21 27.9 0.36 24 318.1 14.24 15 46.06 24 85.1 1.13 16 26.4 0.44 23 299.2 18.03 16 46.17 20 80.0 1.08 21 28.3 0.37 31 336.7 16.50 17 46.20 26 86.4 1.11 12 26.1 0.32 26 313.0 15.41 18 46.22 25 81.1 1.12 24 26.6 0.36 25 324.0 15.70 19 46.51 24 80.7 1.16 26 29.5 0.38 21 298.1 20.42 20 46.73 30 82.7 1.15 24 29.3 0.42 29 337.5 16.16 Ave 44.60 23 81.2 1.14 18 25.9 0.38 24 315.8 17.04 +/- 1.49 2 2.2 0.07 5 1.7 0.04 3 18.3 2.63 Min 41.53 20 77.9 1.04 10 23.5 0.30 20 285.9 12.42 Max 46.73 30 86.4 1.36 26 29.5 0.49 31 344.8 23.74 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, 1700 upper limits, 2410 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 : 689 with multiple volume contributions : 274 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 42 with assignment : 1052 with unique assignment : 788 with multiple assignment : 264 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 923 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 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 : 1804 with multiple volume contributions : 426 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 98 with assignment : 2601 with unique assignment : 2089 with multiple assignment : 512 with reference assignment : 1605 with identical reference assignment : 1286 with compatible reference assignment : 311 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 996 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 3.1 QD1 LEU 40 3.0 QD2 LEU 40 4.0 QD PHE 59 2.5 QD PHE 60 2.6 HN LYS+ 65 3.0 HZ PHE 72 2.6 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 : 129 with multiple volume contributions : 71 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 156 with multiple assignment : 66 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1400 of 5064 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.72E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3348 of 5064 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.10E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 316 of 5064 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.92E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5064 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1389 of 5020 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.46E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 908 upper limits added, 7/1 at lower/upper bound, average 3.64 A. - candid: write upl n15no_edit2-cycle4.upl Distance constraint file "n15no_edit2-cycle4.upl" written, 908 upper limits, 1181 assignments. - candid: caltab Distance constraints: -2.99 A: 86 9.5% 3.00-3.99 A: 565 62.2% 4.00-4.99 A: 256 28.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 908 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3325 of 5020 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.02E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2080 upper limits added, 131/11 at lower/upper bound, average 3.23 A. - candid: write upl c13no_edit2-cycle4.upl Distance constraint file "c13no_edit2-cycle4.upl" written, 2080 upper limits, 2493 assignments. - candid: caltab Distance constraints: -2.99 A: 718 34.5% 3.00-3.99 A: 1247 60.0% 4.00-4.99 A: 92 4.4% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2080 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 306 of 5020 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.66E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 175 upper limits added, 0/0 at lower/upper bound, average 3.75 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 175 upper limits, 240 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.9% 3.00-3.99 A: 118 67.4% 4.00-4.99 A: 52 29.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 175 100.0% - candid: distance delete 240 distance constraints deleted. - candid: read upl n15no_edit2-cycle4.upl append Distance constraint file "n15no_edit2-cycle4.upl" read, 908 upper limits, 1181 assignments. - candid: read upl c13no_edit2-cycle4.upl append Distance constraint file "c13no_edit2-cycle4.upl" read, 2080 upper limits, 2493 assignments. - candid: distance unique 864 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 175 upper limits, 240 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance multiple 593 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1655 upper limits, 2206 assignments. - candid: caltab Distance constraints: -2.99 A: 363 21.9% 3.00-3.99 A: 1009 61.0% 4.00-4.99 A: 273 16.5% 5.00-5.99 A: 10 0.6% 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, 2206 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 23847). Structure annealed in 41 s, f = 33.7874. Structure annealed in 41 s, f = 33.2878. Structure annealed in 41 s, f = 53.1685. Structure annealed in 41 s, f = 42.6570. Structure annealed in 42 s, f = 33.9436. Structure annealed in 42 s, f = 30.5354. Structure annealed in 41 s, f = 35.5968. Structure annealed in 41 s, f = 32.2078. Structure annealed in 43 s, f = 39.2959. Structure annealed in 42 s, f = 50.6094. Structure annealed in 41 s, f = 33.8345. Structure annealed in 41 s, f = 55.7084. Structure annealed in 41 s, f = 32.9626. Structure annealed in 41 s, f = 34.7571. Structure annealed in 41 s, f = 31.2697. Structure annealed in 42 s, f = 60.4671. Structure annealed in 41 s, f = 34.3638. Structure annealed in 41 s, f = 32.1803. Structure annealed in 43 s, f = 68.9825. Structure annealed in 42 s, f = 35.2008. Structure annealed in 41 s, f = 96.3264. Structure annealed in 41 s, f = 72.3022. Structure annealed in 41 s, f = 42.5304. Structure annealed in 41 s, f = 35.4163. Structure annealed in 41 s, f = 43.8053. Structure annealed in 42 s, f = 46.2672. Structure annealed in 42 s, f = 58.6739. Structure annealed in 42 s, f = 40.2861. Structure annealed in 42 s, f = 65.2866. Structure annealed in 42 s, f = 49.0109. Structure annealed in 41 s, f = 27.9003. Structure annealed in 41 s, f = 37.0253. Structure annealed in 41 s, f = 31.7122. Structure annealed in 41 s, f = 58.2177. Structure annealed in 41 s, f = 60.2848. Structure annealed in 42 s, f = 36.0481. Structure annealed in 42 s, f = 40.0564. Structure annealed in 42 s, f = 33.8479. Structure annealed in 42 s, f = 32.1044. Structure annealed in 42 s, f = 31.3019. Structure annealed in 42 s, f = 29.7509. Structure annealed in 41 s, f = 36.7360. Structure annealed in 41 s, f = 35.4155. Structure annealed in 41 s, f = 31.5234. Structure annealed in 42 s, f = 35.1049. Structure annealed in 42 s, f = 38.6877. Structure annealed in 42 s, f = 34.9757. Structure annealed in 42 s, f = 62.4288. Structure annealed in 42 s, f = 30.7101. Structure annealed in 42 s, f = 28.4125. Structure annealed in 41 s, f = 30.5751. Structure annealed in 41 s, f = 56.6633. Structure annealed in 41 s, f = 31.0064. Structure annealed in 41 s, f = 39.6798. Structure annealed in 42 s, f = 68.0872. Structure annealed in 42 s, f = 32.1531. Structure annealed in 42 s, f = 54.6719. Structure annealed in 42 s, f = 33.0297. Structure annealed in 42 s, f = 30.4040. Structure annealed in 42 s, f = 34.4064. Structure annealed in 41 s, f = 28.5205. Structure annealed in 41 s, f = 33.5156. Structure annealed in 41 s, f = 38.7333. Structure annealed in 41 s, f = 37.3743. Structure annealed in 41 s, f = 41.1176. Structure annealed in 41 s, f = 36.4902. Structure annealed in 41 s, f = 28.4910. Structure annealed in 42 s, f = 25.0153. Structure annealed in 42 s, f = 33.2971. Structure annealed in 42 s, f = 43.0833. Structure annealed in 41 s, f = 39.1509. Structure annealed in 40 s, f = 27.5928. Structure annealed in 41 s, f = 33.9624. Structure annealed in 41 s, f = 32.1293. Structure annealed in 42 s, f = 32.6790. Structure annealed in 41 s, f = 42.5644. Structure annealed in 42 s, f = 31.2379. Structure annealed in 41 s, f = 31.5686. Structure annealed in 42 s, f = 28.3323. Structure annealed in 43 s, f = 32.0346. Structure annealed in 41 s, f = 88.8272. Structure annealed in 41 s, f = 54.6092. Structure annealed in 41 s, f = 47.6910. Structure annealed in 40 s, f = 28.3581. Structure annealed in 41 s, f = 38.7006. Structure annealed in 42 s, f = 38.3891. Structure annealed in 41 s, f = 36.2502. Structure annealed in 41 s, f = 41.1571. Structure annealed in 42 s, f = 31.8370. Structure annealed in 42 s, f = 26.6168. Structure annealed in 41 s, f = 30.3728. Structure annealed in 41 s, f = 51.0061. Structure annealed in 41 s, f = 38.3240. Structure annealed in 41 s, f = 31.3885. Structure annealed in 41 s, f = 28.1965. Structure annealed in 42 s, f = 41.7646. Structure annealed in 41 s, f = 31.1771. Structure annealed in 41 s, f = 33.4048. Structure annealed in 42 s, f = 37.1587. Structure annealed in 42 s, f = 34.7733. 100 structures finished in 426 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 25.02 66 64.8 0.67 9 18.8 0.28 10 196.3 9.36 2 26.62 75 67.1 1.02 5 17.9 0.29 15 238.7 9.24 3 27.59 66 66.3 1.04 8 18.2 0.36 13 223.9 11.35 4 27.90 74 68.1 0.84 7 20.2 0.28 14 186.0 15.66 5 28.20 88 70.6 0.85 11 19.4 0.29 10 175.4 10.12 6 28.33 79 68.0 0.90 11 22.8 0.31 15 224.2 9.52 7 28.36 84 69.6 0.93 9 18.5 0.37 14 215.8 8.44 8 28.41 73 69.0 0.98 7 19.1 0.29 15 254.6 12.39 9 28.49 76 67.6 0.98 9 20.8 0.34 14 232.1 15.43 10 28.52 73 67.3 0.71 13 21.1 0.41 11 223.7 10.64 11 29.75 78 68.8 0.93 16 23.2 0.31 14 225.3 9.94 12 30.37 75 68.1 0.83 13 23.2 0.37 17 230.5 17.63 13 30.40 80 71.7 0.91 11 21.0 0.33 17 253.0 18.08 14 30.54 78 71.6 1.01 9 20.6 0.29 9 205.2 9.89 15 30.58 82 73.0 1.01 7 18.5 0.28 15 236.0 10.16 16 30.71 73 70.4 0.99 14 22.0 0.32 16 231.6 10.93 17 31.01 79 69.5 0.94 15 22.9 0.33 15 236.2 12.42 18 31.18 77 74.0 0.84 17 22.1 0.34 10 181.2 7.92 19 31.24 77 68.7 1.08 17 23.5 0.34 13 216.1 12.98 20 31.27 86 72.0 0.85 12 21.6 0.37 14 244.6 11.01 Ave 29.22 77 69.3 0.92 11 20.8 0.32 14 221.5 11.66 +/- 1.69 5 2.3 0.10 3 1.8 0.04 2 22.0 2.85 Min 25.02 66 64.8 0.67 5 17.9 0.28 9 175.4 7.92 Max 31.27 88 74.0 1.08 17 23.5 0.41 17 254.6 18.08 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, 2206 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 : 745 with multiple volume contributions : 218 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 42 with assignment : 1052 with unique assignment : 836 with multiple assignment : 216 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 : 1864 with multiple volume contributions : 366 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 102 with assignment : 2597 with unique assignment : 2139 with multiple assignment : 458 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 : 992 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.8 QD1 LEU 40 2.9 QD2 LEU 40 3.9 QD PHE 59 2.6 QD PHE 60 2.7 HN LYS+ 65 3.0 QG2 VAL 107 2.9 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 147 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 173 with multiple assignment : 49 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, 1338 of 4902 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.49E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3266 of 4902 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, 298 of 4902 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.44E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4902 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1333 of 4863 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.36E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 901 upper limits added, 4/1 at lower/upper bound, average 3.72 A. - candid: write upl n15no_edit2-cycle5.upl Distance constraint file "n15no_edit2-cycle5.upl" written, 901 upper limits, 1118 assignments. - candid: caltab Distance constraints: -2.99 A: 66 7.3% 3.00-3.99 A: 538 59.7% 4.00-4.99 A: 296 32.9% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 901 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3242 of 4863 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.40E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2054 upper limits added, 103/17 at lower/upper bound, average 3.32 A. - candid: write upl c13no_edit2-cycle5.upl Distance constraint file "c13no_edit2-cycle5.upl" written, 2054 upper limits, 2384 assignments. - candid: caltab Distance constraints: -2.99 A: 591 28.8% 3.00-3.99 A: 1300 63.3% 4.00-4.99 A: 139 6.8% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 2054 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 288 of 4863 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.55E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 175 upper limits added, 0/0 at lower/upper bound, average 3.89 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 175 upper limits, 222 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.9% 3.00-3.99 A: 93 53.1% 4.00-4.99 A: 77 44.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 175 100.0% - candid: distance delete 222 distance constraints deleted. - candid: read upl n15no_edit2-cycle5.upl append Distance constraint file "n15no_edit2-cycle5.upl" read, 901 upper limits, 1118 assignments. - candid: read upl c13no_edit2-cycle5.upl append Distance constraint file "c13no_edit2-cycle5.upl" read, 2054 upper limits, 2384 assignments. - candid: distance unique 878 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 175 upper limits, 222 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: distance multiple 619 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1573 upper limits, 1999 assignments. - candid: caltab Distance constraints: -2.99 A: 268 17.0% 3.00-3.99 A: 960 61.0% 4.00-4.99 A: 335 21.3% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1573 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, 1573 upper limits, 1999 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 23847). Structure annealed in 39 s, f = 11.5225. Structure annealed in 39 s, f = 10.9408. Structure annealed in 39 s, f = 9.05943. Structure annealed in 40 s, f = 9.49333. Structure annealed in 40 s, f = 13.6447. Structure annealed in 40 s, f = 11.6007. Structure annealed in 40 s, f = 26.2303. Structure annealed in 40 s, f = 12.1797. Structure annealed in 40 s, f = 10.1214. Structure annealed in 40 s, f = 12.3890. Structure annealed in 39 s, f = 14.4129. Structure annealed in 39 s, f = 10.3876. Structure annealed in 40 s, f = 31.5476. Structure annealed in 39 s, f = 33.7380. Structure annealed in 40 s, f = 12.4611. Structure annealed in 40 s, f = 10.7533. Structure annealed in 40 s, f = 18.6296. Structure annealed in 40 s, f = 28.9771. Structure annealed in 40 s, f = 15.0964. Structure annealed in 40 s, f = 14.2828. Structure annealed in 39 s, f = 10.2313. Structure annealed in 40 s, f = 9.95764. Structure annealed in 39 s, f = 12.9877. Structure annealed in 39 s, f = 15.3233. Structure annealed in 40 s, f = 17.1314. Structure annealed in 40 s, f = 16.1818. Structure annealed in 40 s, f = 30.9403. Structure annealed in 40 s, f = 12.2712. Structure annealed in 40 s, f = 22.6385. Structure annealed in 41 s, f = 27.0588. Structure annealed in 39 s, f = 14.7685. Structure annealed in 40 s, f = 12.0761. Structure annealed in 40 s, f = 13.8760. Structure annealed in 39 s, f = 17.1217. Structure annealed in 40 s, f = 9.72804. Structure annealed in 40 s, f = 12.3252. Structure annealed in 40 s, f = 21.2121. Structure annealed in 40 s, f = 28.8295. Structure annealed in 41 s, f = 27.9813. Structure annealed in 40 s, f = 20.1220. Structure annealed in 39 s, f = 11.6309. Structure annealed in 39 s, f = 8.44704. Structure annealed in 39 s, f = 12.8342. Structure annealed in 39 s, f = 11.3866. Structure annealed in 40 s, f = 31.3877. Structure annealed in 40 s, f = 9.93206. Structure annealed in 40 s, f = 15.2485. Structure annealed in 40 s, f = 10.0128. Structure annealed in 41 s, f = 8.97726. Structure annealed in 40 s, f = 13.2996. Structure annealed in 39 s, f = 13.2138. Structure annealed in 39 s, f = 15.1705. Structure annealed in 39 s, f = 30.6861. Structure annealed in 39 s, f = 14.1287. Structure annealed in 40 s, f = 20.4040. Structure annealed in 40 s, f = 31.3847. Structure annealed in 40 s, f = 12.0319. Structure annealed in 40 s, f = 14.3878. Structure annealed in 40 s, f = 11.9405. Structure annealed in 40 s, f = 9.80372. Structure annealed in 39 s, f = 13.2407. Structure annealed in 39 s, f = 10.9953. Structure annealed in 39 s, f = 30.9673. Structure annealed in 39 s, f = 13.4663. Structure annealed in 40 s, f = 10.3214. Structure annealed in 40 s, f = 12.3619. Structure annealed in 40 s, f = 11.2679. Structure annealed in 40 s, f = 8.96036. Structure annealed in 41 s, f = 64.5645. Structure annealed in 41 s, f = 11.0379. Structure annealed in 39 s, f = 11.8588. Structure annealed in 40 s, f = 8.73258. Structure annealed in 39 s, f = 10.5355. Structure annealed in 40 s, f = 67.8737. Structure annealed in 40 s, f = 38.2968. Structure annealed in 40 s, f = 17.1587. Structure annealed in 40 s, f = 12.8654. Structure annealed in 40 s, f = 15.3082. Structure annealed in 40 s, f = 11.4209. Structure annealed in 41 s, f = 13.3545. Structure annealed in 39 s, f = 12.4255. Structure annealed in 39 s, f = 10.7516. Structure annealed in 39 s, f = 13.8852. Structure annealed in 39 s, f = 33.1102. Structure annealed in 40 s, f = 18.5840. Structure annealed in 40 s, f = 12.8279. Structure annealed in 40 s, f = 10.8810. Structure annealed in 40 s, f = 13.1120. Structure annealed in 40 s, f = 26.5461. Structure annealed in 41 s, f = 8.85146. Structure annealed in 39 s, f = 30.8006. Structure annealed in 39 s, f = 12.0167. Structure annealed in 39 s, f = 14.2023. Structure annealed in 39 s, f = 10.6395. Structure annealed in 40 s, f = 14.7056. Structure annealed in 40 s, f = 17.8254. Structure annealed in 40 s, f = 17.1803. Structure annealed in 40 s, f = 13.2191. Structure annealed in 40 s, f = 15.0198. Structure annealed in 40 s, f = 10.1407. 100 structures finished in 408 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 8.45 113 29.3 0.51 4 9.8 0.25 4 134.5 9.64 2 8.73 115 29.9 0.51 5 11.2 0.30 6 153.7 9.52 3 8.85 107 29.0 0.83 3 10.6 0.23 4 116.7 8.69 4 8.96 110 29.4 0.86 4 10.6 0.21 5 119.6 8.35 5 8.98 103 28.4 0.86 4 10.9 0.23 7 140.7 9.19 6 9.06 113 30.2 0.52 5 11.8 0.28 5 117.9 6.39 7 9.49 112 30.1 0.80 6 11.7 0.29 3 115.2 6.75 8 9.73 126 32.5 0.58 6 11.9 0.26 5 120.5 7.21 9 9.80 123 31.7 0.57 5 12.9 0.32 5 137.7 8.59 10 9.93 133 33.7 0.57 3 12.0 0.24 6 150.1 9.23 11 9.96 136 33.3 0.91 4 11.5 0.26 6 133.7 8.46 12 10.01 136 32.9 0.65 4 12.2 0.27 5 135.3 8.53 13 10.12 117 31.9 0.71 4 11.1 0.29 4 123.8 7.55 14 10.14 124 31.3 0.85 5 13.5 0.25 6 149.0 8.35 15 10.23 123 31.7 0.70 8 12.4 0.29 7 130.8 10.21 16 10.32 125 31.9 0.87 3 12.3 0.27 6 142.4 8.05 17 10.39 118 32.0 0.61 4 12.0 0.28 8 147.8 9.70 18 10.54 126 34.8 0.66 4 11.5 0.24 4 117.9 6.97 19 10.64 139 33.6 0.73 5 11.4 0.28 7 133.1 8.00 20 10.75 132 34.3 0.56 5 14.9 0.28 6 143.6 9.12 Ave 9.75 122 31.6 0.69 5 11.8 0.27 5 133.2 8.43 +/- 0.68 10 1.8 0.13 1 1.1 0.03 1 12.1 1.02 Min 8.45 103 28.4 0.51 3 9.8 0.21 3 115.2 6.39 Max 10.75 139 34.8 0.91 8 14.9 0.32 8 153.7 10.21 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, 1573 upper limits, 1999 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 : 780 with multiple volume contributions : 183 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 41 with assignment : 1053 with unique assignment : 869 with multiple assignment : 184 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 : 1931 with multiple volume contributions : 299 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 94 with assignment : 2605 with unique assignment : 2205 with multiple assignment : 400 with reference assignment : 1605 with identical reference assignment : 1324 with compatible reference assignment : 271 with incompatible reference assignment : 10 with additional reference assignment : 0 with additional assignment : 1000 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD1 LEU 40 2.9 QD2 LEU 40 3.9 HN LYS+ 65 3.0 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 158 with multiple volume contributions : 42 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 19 with assignment : 221 with unique assignment : 183 with multiple assignment : 38 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 189 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1300 of 4771 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.12E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3190 of 4771 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.31E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 281 of 4771 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.71E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4771 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1291 of 4739 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.50E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 899 upper limits added, 0/1 at lower/upper bound, average 3.89 A. - candid: write upl n15no_edit2-cycle6.upl Distance constraint file "n15no_edit2-cycle6.upl" written, 899 upper limits, 1074 assignments. - candid: caltab Distance constraints: -2.99 A: 28 3.1% 3.00-3.99 A: 480 53.4% 4.00-4.99 A: 390 43.4% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 899 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3174 of 4739 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.32E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2065 upper limits added, 58/21 at lower/upper bound, average 3.50 A. - candid: write upl c13no_edit2-cycle6.upl Distance constraint file "c13no_edit2-cycle6.upl" written, 2065 upper limits, 2327 assignments. - candid: caltab Distance constraints: -2.99 A: 390 18.9% 3.00-3.99 A: 1324 64.1% 4.00-4.99 A: 313 15.2% 5.00-5.99 A: 38 1.8% 6.00- A: 0 0.0% All: 2065 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 274 of 4739 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.69E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 178 upper limits added, 0/0 at lower/upper bound, average 4.03 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 178 upper limits, 211 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 74 41.6% 4.00-4.99 A: 103 57.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 178 100.0% - candid: distance delete 211 distance constraints deleted. - candid: read upl n15no_edit2-cycle6.upl append Distance constraint file "n15no_edit2-cycle6.upl" read, 899 upper limits, 1074 assignments. - candid: read upl c13no_edit2-cycle6.upl append Distance constraint file "c13no_edit2-cycle6.upl" read, 2065 upper limits, 2327 assignments. - candid: distance unique 918 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 178 upper limits, 211 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: distance multiple 676 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1483 upper limits, 1804 assignments. - candid: caltab Distance constraints: -2.99 A: 132 8.9% 3.00-3.99 A: 854 57.6% 4.00-4.99 A: 483 32.6% 5.00-5.99 A: 14 0.9% 6.00- A: 0 0.0% All: 1483 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, 1483 upper limits, 1804 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 23847). Structure annealed in 38 s, f = 3.63157. Structure annealed in 38 s, f = 3.26417. Structure annealed in 38 s, f = 17.5443. Structure annealed in 38 s, f = 8.21502. Structure annealed in 39 s, f = 4.46515. Structure annealed in 39 s, f = 22.2623. Structure annealed in 38 s, f = 5.70763. Structure annealed in 38 s, f = 16.4096. Structure annealed in 39 s, f = 3.57692. Structure annealed in 39 s, f = 6.76940. Structure annealed in 38 s, f = 6.59878. Structure annealed in 38 s, f = 3.72624. Structure annealed in 38 s, f = 3.62907. Structure annealed in 38 s, f = 3.65497. Structure annealed in 39 s, f = 2.70111. Structure annealed in 39 s, f = 31.2058. Structure annealed in 38 s, f = 7.23190. Structure annealed in 38 s, f = 14.1008. Structure annealed in 39 s, f = 5.44449. Structure annealed in 39 s, f = 21.7687. Structure annealed in 38 s, f = 4.25163. Structure annealed in 38 s, f = 9.97455. Structure annealed in 38 s, f = 6.42855. Structure annealed in 38 s, f = 20.0068. Structure annealed in 39 s, f = 4.72530. Structure annealed in 39 s, f = 17.6502. Structure annealed in 38 s, f = 4.25636. Structure annealed in 38 s, f = 5.23855. Structure annealed in 39 s, f = 15.6373. Structure annealed in 39 s, f = 5.40605. Structure annealed in 38 s, f = 8.78001. Structure annealed in 38 s, f = 8.15925. Structure annealed in 38 s, f = 8.37986. Structure annealed in 37 s, f = 8.70358. Structure annealed in 39 s, f = 4.23562. Structure annealed in 39 s, f = 5.44776. Structure annealed in 38 s, f = 4.34362. Structure annealed in 39 s, f = 19.2934. Structure annealed in 39 s, f = 4.01342. Structure annealed in 39 s, f = 3.19846. Structure annealed in 38 s, f = 22.4955. Structure annealed in 38 s, f = 7.84163. Structure annealed in 38 s, f = 9.81171. Structure annealed in 38 s, f = 4.27221. Structure annealed in 39 s, f = 4.49715. Structure annealed in 39 s, f = 6.02234. Structure annealed in 39 s, f = 3.82237. Structure annealed in 38 s, f = 7.91019. Structure annealed in 39 s, f = 7.67686. Structure annealed in 39 s, f = 3.37508. Structure annealed in 38 s, f = 5.87162. Structure annealed in 38 s, f = 15.1061. Structure annealed in 38 s, f = 5.40674. Structure annealed in 38 s, f = 4.24982. Structure annealed in 38 s, f = 2.84834. Structure annealed in 38 s, f = 6.13785. Structure annealed in 39 s, f = 16.8508. Structure annealed in 38 s, f = 5.59811. Structure annealed in 39 s, f = 9.33478. Structure annealed in 39 s, f = 5.91452. Structure annealed in 38 s, f = 7.93495. Structure annealed in 38 s, f = 6.91947. Structure annealed in 38 s, f = 3.29409. Structure annealed in 38 s, f = 6.69708. Structure annealed in 38 s, f = 3.03066. Structure annealed in 38 s, f = 11.0360. Structure annealed in 38 s, f = 7.83791. Structure annealed in 39 s, f = 12.7669. Structure annealed in 39 s, f = 8.00738. Structure annealed in 39 s, f = 16.2884. Structure annealed in 38 s, f = 4.69865. Structure annealed in 38 s, f = 23.2885. Structure annealed in 38 s, f = 7.27037. Structure annealed in 38 s, f = 10.9517. Structure annealed in 38 s, f = 3.20055. Structure annealed in 38 s, f = 6.36612. Structure annealed in 39 s, f = 12.5874. Structure annealed in 39 s, f = 4.69092. Structure annealed in 39 s, f = 19.0133. Structure annealed in 39 s, f = 3.93615. Structure annealed in 38 s, f = 8.60589. Structure annealed in 38 s, f = 4.56031. Structure annealed in 37 s, f = 7.01048. Structure annealed in 38 s, f = 4.14224. Structure annealed in 39 s, f = 8.08254. Structure annealed in 38 s, f = 3.31085. Structure annealed in 39 s, f = 11.9940. Structure annealed in 38 s, f = 5.84883. Structure annealed in 39 s, f = 9.24665. Structure annealed in 39 s, f = 3.66097. Structure annealed in 38 s, f = 12.6368. Structure annealed in 37 s, f = 8.18766. Structure annealed in 38 s, f = 4.95840. Structure annealed in 38 s, f = 4.92094. Structure annealed in 39 s, f = 7.10860. Structure annealed in 38 s, f = 3.70671. Structure annealed in 39 s, f = 13.2784. Structure annealed in 39 s, f = 43.1709. Structure annealed in 39 s, f = 5.65379. Structure annealed in 39 s, f = 30.1342. 100 structures finished in 394 s (3 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.70 40 11.2 0.37 2 6.2 0.23 1 54.7 6.31 2 2.85 38 11.3 0.38 3 6.7 0.29 3 77.8 5.87 3 3.03 40 12.2 0.45 0 6.0 0.19 1 75.1 5.79 4 3.20 36 11.3 0.41 4 7.1 0.29 2 73.6 8.66 5 3.20 40 12.2 0.42 0 6.5 0.20 2 74.7 7.43 6 3.26 37 11.6 0.50 2 7.0 0.24 2 90.1 6.60 7 3.29 42 12.1 0.39 2 6.6 0.29 3 74.5 5.63 8 3.31 41 12.1 0.45 3 6.6 0.21 1 65.8 5.81 9 3.38 40 11.8 0.51 2 6.6 0.23 2 77.3 6.88 10 3.58 38 12.5 0.41 4 7.2 0.22 3 103.7 9.40 11 3.63 43 13.2 0.41 3 6.9 0.23 1 67.6 5.83 12 3.63 51 14.3 0.49 2 7.1 0.21 2 80.8 6.72 13 3.65 35 11.6 0.45 1 7.8 0.29 2 86.6 7.16 14 3.66 42 13.0 0.47 0 6.6 0.18 2 106.0 6.53 15 3.71 39 11.9 0.65 5 7.8 0.28 1 79.4 6.62 16 3.73 49 13.4 0.45 2 7.5 0.23 2 91.4 5.84 17 3.95 44 12.8 0.55 3 8.0 0.29 5 95.5 6.16 18 3.94 36 13.1 0.77 2 6.4 0.24 2 85.5 6.19 19 4.01 48 13.8 0.46 3 8.4 0.29 0 81.9 4.87 20 4.14 40 13.3 0.43 5 7.5 0.33 3 97.4 8.63 Ave 3.49 41 12.4 0.47 2 7.0 0.25 2 82.0 6.65 +/- 0.38 4 0.9 0.09 1 0.6 0.04 1 12.5 1.11 Min 2.70 35 11.2 0.37 0 6.0 0.18 0 54.7 4.87 Max 4.14 51 14.3 0.77 5 8.4 0.33 5 106.0 9.40 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, 1483 upper limits, 1804 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 : 957 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 1094 without assignment : 53 with assignment : 1041 with unique assignment : 1041 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 : 912 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 2.8 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 : 2221 with multiple volume contributions : 0 eliminated by violation filter : 9 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 : 31 with additional reference assignment : 0 with additional assignment : 985 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.6 QD2 LEU 40 4.2 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 : 20 with assignment : 220 with unique assignment : 220 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 : 188 Atoms with eliminated volume contribution > 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 1.27E+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 4.67E+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 3.21E+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, 1008 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" 879 upper limits added, 0/2 at lower/upper bound, average 3.94 A. - candid: write upl n15no_edit2-cycle7.upl Distance constraint file "n15no_edit2-cycle7.upl" written, 879 upper limits, 879 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 456 51.9% 4.00-4.99 A: 396 45.1% 5.00-5.99 A: 7 0.8% 6.00- A: 0 0.0% All: 879 100.0% - 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, 2510 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 3.78E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2045 upper limits added, 40/24 at lower/upper bound, average 3.57 A. - candid: write upl c13no_edit2-cycle7.upl Distance constraint file "c13no_edit2-cycle7.upl" written, 2045 upper limits, 2045 assignments. - candid: caltab Distance constraints: -2.99 A: 330 16.1% 3.00-3.99 A: 1267 62.0% 4.00-4.99 A: 402 19.7% 5.00-5.99 A: 46 2.2% 6.00- A: 0 0.0% All: 2045 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, 209 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 5.53E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 0/0 at lower/upper bound, average 4.01 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 177 upper limits, 177 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 78 44.1% 4.00-4.99 A: 98 55.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 177 distance constraints deleted. - candid: read upl n15no_edit2-cycle7.upl append Distance constraint file "n15no_edit2-cycle7.upl" read, 879 upper limits, 879 assignments. - candid: read upl c13no_edit2-cycle7.upl append Distance constraint file "c13no_edit2-cycle7.upl" read, 2045 upper limits, 2045 assignments. - candid: distance unique 1070 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 177 upper limits, 177 assignments. - candid: distance unique 77 duplicate distance constraints deleted. - candid: distance multiple 614 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1340 upper limits, 1340 assignments. - candid: caltab Distance constraints: -2.99 A: 98 7.3% 3.00-3.99 A: 740 55.2% 4.00-4.99 A: 484 36.1% 5.00-5.99 A: 18 1.3% 6.00- A: 0 0.0% All: 1340 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, 1340 upper limits, 1340 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 23847). Structure annealed in 35 s, f = 6.07321. Structure annealed in 36 s, f = 5.24729. Structure annealed in 35 s, f = 3.50290. Structure annealed in 35 s, f = 12.3061. Structure annealed in 36 s, f = 6.06439. Structure annealed in 36 s, f = 16.4101. Structure annealed in 36 s, f = 2.67316. Structure annealed in 36 s, f = 10.0686. Structure annealed in 37 s, f = 6.00519. Structure annealed in 36 s, f = 23.2688. Structure annealed in 35 s, f = 6.50311. Structure annealed in 36 s, f = 2.89861. Structure annealed in 35 s, f = 6.10999. Structure annealed in 35 s, f = 3.54913. Structure annealed in 36 s, f = 5.82296. Structure annealed in 36 s, f = 9.96797. Structure annealed in 36 s, f = 7.86560. Structure annealed in 36 s, f = 4.45209. Structure annealed in 37 s, f = 6.47200. Structure annealed in 36 s, f = 59.8144. Structure annealed in 35 s, f = 5.57862. Structure annealed in 36 s, f = 5.27740. Structure annealed in 35 s, f = 17.0149. Structure annealed in 35 s, f = 3.17932. Structure annealed in 36 s, f = 6.02361. Structure annealed in 36 s, f = 4.91390. Structure annealed in 36 s, f = 3.32900. Structure annealed in 36 s, f = 6.52430. Structure annealed in 37 s, f = 5.56067. Structure annealed in 37 s, f = 12.2314. Structure annealed in 35 s, f = 4.55498. Structure annealed in 36 s, f = 6.91668. Structure annealed in 36 s, f = 7.55977. Structure annealed in 36 s, f = 3.81014. Structure annealed in 36 s, f = 15.6298. Structure annealed in 37 s, f = 9.72228. Structure annealed in 36 s, f = 2.30544. Structure annealed in 36 s, f = 8.94638. Structure annealed in 36 s, f = 5.49660. Structure annealed in 37 s, f = 14.4843. Structure annealed in 36 s, f = 4.46266. Structure annealed in 36 s, f = 4.53366. Structure annealed in 36 s, f = 2.68370. Structure annealed in 36 s, f = 5.48626. Structure annealed in 36 s, f = 8.09785. Structure annealed in 36 s, f = 4.07772. Structure annealed in 36 s, f = 2.69263. Structure annealed in 36 s, f = 20.6258. Structure annealed in 36 s, f = 4.34939. Structure annealed in 37 s, f = 4.11905. Structure annealed in 36 s, f = 54.4244. Structure annealed in 36 s, f = 6.78038. Structure annealed in 36 s, f = 5.18148. Structure annealed in 36 s, f = 23.1521. Structure annealed in 36 s, f = 3.72956. Structure annealed in 36 s, f = 5.70548. Structure annealed in 36 s, f = 3.47142. Structure annealed in 36 s, f = 9.06638. Structure annealed in 36 s, f = 1.96168. Structure annealed in 36 s, f = 4.06637. Structure annealed in 36 s, f = 6.30871. Structure annealed in 37 s, f = 57.5043. Structure annealed in 36 s, f = 6.22718. Structure annealed in 36 s, f = 3.42389. Structure annealed in 36 s, f = 4.66227. Structure annealed in 36 s, f = 16.5772. Structure annealed in 36 s, f = 2.92524. Structure annealed in 36 s, f = 15.6744. Structure annealed in 36 s, f = 6.08231. Structure annealed in 36 s, f = 7.76665. Structure annealed in 35 s, f = 4.80734. Structure annealed in 36 s, f = 5.53107. Structure annealed in 35 s, f = 10.4480. Structure annealed in 35 s, f = 8.79086. Structure annealed in 36 s, f = 4.29367. Structure annealed in 36 s, f = 4.99291. Structure annealed in 36 s, f = 3.60709. Structure annealed in 36 s, f = 24.1967. Structure annealed in 36 s, f = 6.16983. Structure annealed in 36 s, f = 4.95427. Structure annealed in 37 s, f = 23.7284. Structure annealed in 36 s, f = 4.14167. Structure annealed in 35 s, f = 6.94924. Structure annealed in 36 s, f = 5.87668. Structure annealed in 36 s, f = 2.29203. Structure annealed in 36 s, f = 3.26264. Structure annealed in 36 s, f = 37.1581. Structure annealed in 36 s, f = 4.04776. Structure annealed in 37 s, f = 7.97239. Structure annealed in 37 s, f = 7.99126. Structure annealed in 35 s, f = 8.85731. Structure annealed in 36 s, f = 4.19982. Structure annealed in 36 s, f = 3.71293. Structure annealed in 36 s, f = 14.0410. Structure annealed in 36 s, f = 4.00904. Structure annealed in 36 s, f = 9.52035. Structure annealed in 36 s, f = 6.54469. Structure annealed in 36 s, f = 31.0799. Structure annealed in 36 s, f = 6.05382. Structure annealed in 37 s, f = 3.40093. 100 structures finished in 368 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 1.96 31 8.8 0.52 0 4.8 0.20 0 57.4 4.53 2 2.29 40 10.4 0.32 1 5.4 0.21 0 66.8 4.65 3 2.31 33 9.9 0.51 0 5.4 0.19 0 62.6 4.37 4 2.67 46 11.8 0.52 0 5.8 0.19 1 72.7 5.74 5 2.68 43 11.8 0.52 1 5.2 0.20 1 72.2 6.77 6 2.69 34 10.3 0.52 2 5.4 0.21 3 85.7 6.65 7 2.90 44 11.6 0.55 1 6.2 0.27 0 56.8 4.32 8 2.93 41 11.5 0.58 0 6.6 0.19 0 69.8 4.64 9 3.18 44 12.0 0.52 3 6.0 0.23 0 82.3 4.71 10 3.26 42 12.4 0.52 2 5.1 0.22 1 60.8 6.64 11 3.33 54 13.4 0.46 1 6.4 0.28 2 72.9 7.53 12 3.40 49 12.5 0.31 1 7.0 0.29 4 98.7 8.35 13 3.42 47 12.8 0.53 2 6.1 0.25 1 72.9 8.31 14 3.47 40 11.4 0.57 3 5.7 0.26 0 73.8 4.96 15 3.50 40 13.5 0.53 2 6.4 0.22 1 86.8 7.29 16 3.55 45 11.9 0.52 4 7.4 0.29 3 78.9 8.23 17 3.61 43 12.3 1.04 0 5.1 0.17 3 72.9 5.80 18 3.71 44 11.8 0.52 3 7.8 0.25 3 81.6 8.76 19 3.73 37 12.4 0.63 4 6.3 0.27 2 70.0 7.27 20 3.81 45 12.6 0.41 4 7.5 0.29 4 89.0 5.61 Ave 3.12 42 11.8 0.53 2 6.1 0.23 1 74.2 6.26 +/- 0.52 5 1.1 0.14 1 0.8 0.04 1 10.6 1.47 Min 1.96 31 8.8 0.31 0 4.8 0.17 0 56.8 4.32 Max 3.81 54 13.5 1.04 4 7.8 0.29 4 98.7 8.76 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 21:54:17