11-Aug-2004 14:22:36 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "at3g51030.seq" read, 124 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID: candid peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold calc ulation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold ------------------------------------------------------------ Peak list : n15no_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks n15no_edit2 Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CA ALA 57 57.398 47.150 57.300 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 HN VAL 83 6.591 6.680 10.150 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CA ILE 119 66.884 55.200 66.600 14 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no_edit2 Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CG2 ILE 19 16.636 58.046 41.410 10 CB THR 23 72.924 52.219 41.410 2 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 2334 3 41.410 CG2 ILE 19 2335 3 41.410 CG2 ILE 19 2336 3 41.410 CG2 ILE 19 2337 3 41.410 CG2 ILE 19 2338 3 41.410 CG2 ILE 19 2339 3 41.410 CG2 ILE 19 2340 3 41.410 CG2 ILE 19 2343 3 41.410 CG2 ILE 19 2344 3 41.410 CG2 ILE 19 2379 3 -41.410 CB THR 23 10 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2653 of 8727 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" 882 upper limits added, 0/0 at lower/upper bound, average 3.93 A. - candid: write upl n15no_edit2-cycle1.upl Distance constraint file "n15no_edit2-cycle1.upl" written, 882 upper limits, 2419 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.4% 3.00-3.99 A: 458 51.9% 4.00-4.99 A: 400 45.4% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 882 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 5471 of 8727 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 5.08E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2105 upper limits added, 38/32 at lower/upper bound, average 3.74 A. - candid: write upl c13no_edit2-cycle1.upl Distance constraint file "c13no_edit2-cycle1.upl" written, 2105 upper limits, 4699 assignments. - candid: caltab Distance constraints: -2.99 A: 242 11.5% 3.00-3.99 A: 1159 55.1% 4.00-4.99 A: 638 30.3% 5.00-5.99 A: 66 3.1% 6.00- A: 0 0.0% All: 2105 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 603 of 8727 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.83E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 180 upper limits added, 0/0 at lower/upper bound, average 3.59 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 180 upper limits, 542 assignments. - candid: caltab Distance constraints: -2.99 A: 12 6.7% 3.00-3.99 A: 148 82.2% 4.00-4.99 A: 20 11.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 180 100.0% - candid: distance delete 542 distance constraints deleted. - candid: read upl n15no_edit2-cycle1.upl append Distance constraint file "n15no_edit2-cycle1.upl" read, 882 upper limits, 2419 assignments. - candid: read upl c13no_edit2-cycle1.upl append Distance constraint file "c13no_edit2-cycle1.upl" read, 2105 upper limits, 4699 assignments. - candid: distance unique 273 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 180 upper limits, 542 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 361 of 2886 distance constraints, 1125 of 7288 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 361 constraints: 1 unchanged, 360 combined, 0 deleted. - candid: distance select "*, *" 2886 of 2886 distance constraints, 8497 of 8497 assignments selected. - candid: distance multiple 1038 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1848 upper limits, 6443 assignments. - candid: caltab Distance constraints: -2.99 A: 88 4.8% 3.00-3.99 A: 1220 66.0% 4.00-4.99 A: 513 27.8% 5.00-5.99 A: 27 1.5% 6.00- A: 0 0.0% All: 1848 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, 1848 upper limits, 6443 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 53827). Structure annealed in 60 s, f = 188.306. Structure annealed in 60 s, f = 194.966. Structure annealed in 60 s, f = 153.394. Structure annealed in 59 s, f = 130.519. Structure annealed in 60 s, f = 199.882. Structure annealed in 61 s, f = 147.441. Structure annealed in 60 s, f = 189.947. Structure annealed in 60 s, f = 110.042. Structure annealed in 60 s, f = 126.401. Structure annealed in 60 s, f = 147.410. Structure annealed in 59 s, f = 245.405. Structure annealed in 59 s, f = 162.114. Structure annealed in 60 s, f = 169.609. Structure annealed in 60 s, f = 194.376. Structure annealed in 61 s, f = 130.218. Structure annealed in 60 s, f = 219.001. Structure annealed in 61 s, f = 177.276. Structure annealed in 61 s, f = 136.719. Structure annealed in 60 s, f = 196.347. Structure annealed in 59 s, f = 118.816. Structure annealed in 59 s, f = 187.516. Structure annealed in 59 s, f = 167.937. Structure annealed in 59 s, f = 154.710. Structure annealed in 61 s, f = 177.761. Structure annealed in 60 s, f = 199.541. Structure annealed in 60 s, f = 189.531. Structure annealed in 60 s, f = 160.595. Structure annealed in 61 s, f = 175.506. Structure annealed in 60 s, f = 151.565. Structure annealed in 60 s, f = 147.523. Structure annealed in 59 s, f = 192.540. Structure annealed in 59 s, f = 144.329. Structure annealed in 60 s, f = 159.349. Structure annealed in 59 s, f = 125.115. Structure annealed in 60 s, f = 163.348. Structure annealed in 59 s, f = 152.015. Structure annealed in 59 s, f = 146.136. Structure annealed in 60 s, f = 177.363. Structure annealed in 60 s, f = 163.989. Structure annealed in 60 s, f = 144.819. Structure annealed in 60 s, f = 215.659. Structure annealed in 59 s, f = 138.217. Structure annealed in 60 s, f = 159.933. Structure annealed in 60 s, f = 173.768. Structure annealed in 60 s, f = 168.312. Structure annealed in 60 s, f = 170.646. Structure annealed in 60 s, f = 192.297. Structure annealed in 60 s, f = 137.948. Structure annealed in 61 s, f = 226.058. Structure annealed in 61 s, f = 170.339. Structure annealed in 60 s, f = 202.775. Structure annealed in 59 s, f = 163.702. Structure annealed in 60 s, f = 149.215. Structure annealed in 60 s, f = 258.447. Structure annealed in 59 s, f = 137.871. Structure annealed in 61 s, f = 168.246. Structure annealed in 60 s, f = 181.097. Structure annealed in 60 s, f = 183.451. Structure annealed in 60 s, f = 140.939. Structure annealed in 61 s, f = 171.075. Structure annealed in 59 s, f = 179.886. Structure annealed in 59 s, f = 152.195. Structure annealed in 59 s, f = 149.133. Structure annealed in 60 s, f = 145.669. Structure annealed in 60 s, f = 184.865. Structure annealed in 60 s, f = 169.516. Structure annealed in 60 s, f = 195.226. Structure annealed in 60 s, f = 209.716. Structure annealed in 61 s, f = 175.508. Structure annealed in 61 s, f = 184.309. Structure annealed in 60 s, f = 154.118. Structure annealed in 59 s, f = 165.930. Structure annealed in 60 s, f = 231.244. Structure annealed in 60 s, f = 204.533. Structure annealed in 60 s, f = 191.851. Structure annealed in 60 s, f = 151.360. Structure annealed in 59 s, f = 149.104. Structure annealed in 60 s, f = 147.580. Structure annealed in 61 s, f = 185.295. Structure annealed in 61 s, f = 201.840. Structure annealed in 59 s, f = 154.642. Structure annealed in 59 s, f = 155.887. Structure annealed in 59 s, f = 133.648. Structure annealed in 59 s, f = 167.882. Structure annealed in 59 s, f = 169.695. Structure annealed in 60 s, f = 178.401. Structure annealed in 60 s, f = 136.107. Structure annealed in 60 s, f = 178.953. Structure annealed in 61 s, f = 173.204. Structure annealed in 61 s, f = 176.869. Structure annealed in 59 s, f = 212.250. Structure annealed in 59 s, f = 158.648. Structure annealed in 60 s, f = 185.355. Structure annealed in 60 s, f = 271.637. Structure annealed in 59 s, f = 144.410. Structure annealed in 60 s, f = 141.528. Structure annealed in 60 s, f = 255.201. Structure annealed in 59 s, f = 132.784. Structure annealed in 59 s, f = 242.320. Structure annealed in 59 s, f = 138.504. 100 structures finished in 609 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 1 110.04 4 105.0 1.99 57 52.9 0.58 59 906.1 36.34 2 118.82 5 106.0 2.10 49 46.2 0.64 53 859.9 71.06 3 125.11 5 111.8 2.61 63 47.2 0.67 61 905.5 73.34 4 126.40 5 103.5 2.31 57 47.4 0.58 56 1001.8 87.67 5 130.22 7 117.7 2.27 92 61.6 0.58 71 1048.3 38.84 6 130.52 5 112.3 2.52 89 61.1 0.68 57 899.2 68.25 7 132.78 3 106.1 2.20 65 55.3 0.77 64 1078.7120.41 8 133.65 7 107.8 2.32 93 66.5 0.86 59 876.3 57.86 9 136.11 4 109.1 2.13 64 50.6 0.60 59 1093.5 87.80 10 136.72 5 110.7 3.44 86 63.7 0.69 58 951.2 56.95 11 137.87 6 111.2 2.94 94 57.6 0.78 60 952.7 62.08 12 137.95 8 114.0 2.71 62 48.0 0.58 54 1009.9 61.53 13 138.22 5 124.1 1.80 74 61.6 0.65 68 1068.5 43.29 14 138.50 6 113.6 2.50 96 66.7 0.59 68 1094.9 63.83 15 140.94 8 113.8 2.35 57 47.5 0.71 56 1061.1 76.58 16 141.53 4 121.1 2.20 92 66.9 0.62 60 947.5 71.09 17 144.33 7 112.9 2.60 83 56.0 0.64 48 943.4 70.99 18 144.41 4 115.2 3.22 91 59.0 0.70 62 1079.3 81.08 19 144.82 5 104.8 2.95 78 57.4 0.70 61 1090.4 99.23 20 145.67 6 128.7 2.54 83 58.9 0.66 66 1047.1 63.13 Ave 134.73 5 112.5 2.49 76 56.6 0.66 60 995.8 69.57 +/- 8.98 1 6.4 0.40 15 6.8 0.07 5 78.9 19.44 Min 110.04 3 103.5 1.80 49 46.2 0.58 48 859.9 36.34 Max 145.67 8 128.7 3.44 96 66.9 0.86 71 1094.9120.41 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, 1848 upper limits, 6443 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 : 6 with one assignment possibility : 62 with multiple assignment possibilities : 897 with given assignment possibilities : 0 with unique volume contribution : 453 with multiple volume contributions : 506 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 76 with assignment : 1018 with unique assignment : 560 with multiple assignment : 458 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 : 889 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.6 HN VAL 41 3.0 HA PHE 45 2.7 HN ASP- 62 2.5 HN LYS+ 102 5.0 Peaks: selected : 2699 with diagonal assignment : 461 without assignment possibility : 23 with one assignment possibility : 154 with multiple assignment possibilities : 2061 with given assignment possibilities : 0 with unique volume contribution : 1273 with multiple volume contributions : 942 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 126 with assignment : 2573 with unique assignment : 1587 with multiple assignment : 986 with reference assignment : 1605 with identical reference assignment : 1068 with compatible reference assignment : 533 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 968 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD1 LEU 40 2.6 QG2 VAL 41 3.0 HG LEU 67 2.7 QB ALA 84 3.1 QG2 ILE 89 2.6 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 23 with multiple assignment possibilities : 177 with given assignment possibilities : 0 with unique volume contribution : 76 with multiple volume contributions : 124 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 23 with assignment : 217 with unique assignment : 104 with multiple assignment : 113 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 : 185 Atoms with eliminated volume contribution > 2.5: QD PHE 97 3.0 - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1928 of 6735 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.88E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4312 of 6735 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.37E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 495 of 6735 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.04E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 6735 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1828 of 6402 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.43E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 874 upper limits added, 0/1 at lower/upper bound, average 3.87 A. - candid: write upl n15no_edit2-cycle2.upl Distance constraint file "n15no_edit2-cycle2.upl" written, 874 upper limits, 1586 assignments. - candid: caltab Distance constraints: -2.99 A: 28 3.2% 3.00-3.99 A: 483 55.3% 4.00-4.99 A: 362 41.4% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 874 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4100 of 6402 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.11E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2057 upper limits added, 73/21 at lower/upper bound, average 3.45 A. - candid: write upl c13no_edit2-cycle2.upl Distance constraint file "c13no_edit2-cycle2.upl" written, 2057 upper limits, 3280 assignments. - candid: caltab Distance constraints: -2.99 A: 437 21.2% 3.00-3.99 A: 1320 64.2% 4.00-4.99 A: 267 13.0% 5.00-5.99 A: 33 1.6% 6.00- A: 0 0.0% All: 2057 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 474 of 6402 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.24E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 178 upper limits added, 0/1 at lower/upper bound, average 4.59 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 178 upper limits, 411 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 20 11.2% 4.00-4.99 A: 120 67.4% 5.00-5.99 A: 38 21.3% 6.00- A: 0 0.0% All: 178 100.0% - candid: distance delete 411 distance constraints deleted. - candid: read upl n15no_edit2-cycle2.upl append Distance constraint file "n15no_edit2-cycle2.upl" read, 874 upper limits, 1586 assignments. - candid: read upl c13no_edit2-cycle2.upl append Distance constraint file "c13no_edit2-cycle2.upl" read, 2057 upper limits, 3280 assignments. - candid: distance unique 558 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 178 upper limits, 411 assignments. - candid: distance unique 26 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 275 of 2525 distance constraints, 764 of 4605 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 275 constraints: 3 unchanged, 272 combined, 0 deleted. - candid: distance select "*, *" 2525 of 2525 distance constraints, 5360 of 5360 assignments selected. - candid: distance multiple 781 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1744 upper limits, 4214 assignments. - candid: caltab Distance constraints: -2.99 A: 190 10.9% 3.00-3.99 A: 1106 63.4% 4.00-4.99 A: 415 23.8% 5.00-5.99 A: 33 1.9% 6.00- A: 0 0.0% All: 1744 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, 1744 upper limits, 4214 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 53827). Structure annealed in 50 s, f = 158.031. Structure annealed in 50 s, f = 166.565. Structure annealed in 50 s, f = 151.322. Structure annealed in 50 s, f = 125.075. Structure annealed in 51 s, f = 138.422. Structure annealed in 52 s, f = 196.407. Structure annealed in 51 s, f = 175.620. Structure annealed in 51 s, f = 130.144. Structure annealed in 50 s, f = 155.498. Structure annealed in 50 s, f = 133.830. Structure annealed in 50 s, f = 132.528. Structure annealed in 50 s, f = 135.617. Structure annealed in 49 s, f = 175.355. Structure annealed in 50 s, f = 124.634. Structure annealed in 52 s, f = 187.958. Structure annealed in 51 s, f = 157.418. Structure annealed in 51 s, f = 195.311. Structure annealed in 51 s, f = 160.298. Structure annealed in 51 s, f = 157.365. Structure annealed in 50 s, f = 148.859. Structure annealed in 50 s, f = 191.268. Structure annealed in 49 s, f = 145.223. Structure annealed in 50 s, f = 162.575. Structure annealed in 50 s, f = 145.593. Structure annealed in 51 s, f = 168.926. Structure annealed in 50 s, f = 136.044. Structure annealed in 51 s, f = 196.224. Structure annealed in 50 s, f = 141.961. Structure annealed in 51 s, f = 167.335. Structure annealed in 52 s, f = 163.382. Structure annealed in 50 s, f = 148.249. Structure annealed in 50 s, f = 148.921. Structure annealed in 51 s, f = 146.247. Structure annealed in 51 s, f = 152.128. Structure annealed in 50 s, f = 155.051. Structure annealed in 51 s, f = 152.188. Structure annealed in 50 s, f = 164.284. Structure annealed in 51 s, f = 162.665. Structure annealed in 51 s, f = 144.431. Structure annealed in 51 s, f = 188.138. Structure annealed in 50 s, f = 169.469. Structure annealed in 58 s, f = 193.235. Structure annealed in 51 s, f = 168.035. Structure annealed in 58 s, f = 208.387. Structure annealed in 50 s, f = 200.249. Structure annealed in 51 s, f = 159.552. Structure annealed in 51 s, f = 147.567. Structure annealed in 51 s, f = 142.778. Structure annealed in 51 s, f = 150.128. Structure annealed in 51 s, f = 164.002. Structure annealed in 50 s, f = 146.106. Structure annealed in 50 s, f = 159.080. Structure annealed in 51 s, f = 169.176. Structure annealed in 51 s, f = 133.953. Structure annealed in 50 s, f = 142.592. Structure annealed in 52 s, f = 193.155. Structure annealed in 51 s, f = 137.656. Structure annealed in 52 s, f = 145.020. Structure annealed in 62 s, f = 182.845. Structure annealed in 63 s, f = 184.186. Structure annealed in 50 s, f = 160.527. Structure annealed in 50 s, f = 105.389. Structure annealed in 50 s, f = 127.442. Structure annealed in 50 s, f = 140.547. Structure annealed in 51 s, f = 139.067. Structure annealed in 51 s, f = 149.409. Structure annealed in 51 s, f = 141.410. Structure annealed in 52 s, f = 177.670. Structure annealed in 66 s, f = 135.810. Structure annealed in 65 s, f = 147.453. Structure annealed in 50 s, f = 140.808. Structure annealed in 50 s, f = 173.079. Structure annealed in 50 s, f = 141.453. Structure annealed in 50 s, f = 107.740. Structure annealed in 50 s, f = 183.311. Structure annealed in 51 s, f = 175.631. Structure annealed in 51 s, f = 137.081. Structure annealed in 51 s, f = 165.509. Structure annealed in 67 s, f = 206.138. Structure annealed in 67 s, f = 133.399. Structure annealed in 50 s, f = 174.491. Structure annealed in 51 s, f = 144.282. Structure annealed in 51 s, f = 143.225. Structure annealed in 50 s, f = 162.416. Structure annealed in 50 s, f = 183.722. Structure annealed in 51 s, f = 169.297. Structure annealed in 51 s, f = 155.013. Structure annealed in 52 s, f = 175.008. Structure annealed in 50 s, f = 173.177. Structure annealed in 67 s, f = 182.208. Structure annealed in 50 s, f = 180.263. Structure annealed in 50 s, f = 258.662. Structure annealed in 50 s, f = 106.114. Structure annealed in 67 s, f = 130.464. Structure annealed in 50 s, f = 117.063. Structure annealed in 51 s, f = 164.869. Structure annealed in 50 s, f = 163.617. Structure annealed in 50 s, f = 160.807. Structure annealed in 50 s, f = 140.362. Structure annealed in 50 s, f = 179.257. 100 structures finished in 555 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 1 105.39 18 99.2 3.16 29 31.8 0.72 51 841.6 51.86 2 106.11 23 111.6 1.98 47 44.9 0.73 57 870.5 31.82 3 107.74 20 107.1 2.35 39 37.1 0.68 51 823.3 40.16 4 117.06 26 119.7 2.48 51 42.8 0.59 52 800.9 42.72 5 124.63 22 120.7 2.07 55 45.0 0.60 56 978.2 67.02 6 125.07 28 118.3 2.40 45 48.5 0.59 69 999.1 46.14 7 127.44 25 116.4 2.56 40 44.5 0.54 59 966.3 68.13 8 130.14 24 120.6 3.39 62 47.4 0.72 60 1024.3 64.74 9 130.46 17 116.2 2.25 73 62.7 0.85 62 1029.2 38.64 10 132.53 25 132.5 2.31 72 50.5 0.55 64 918.1 43.69 11 133.40 27 126.7 2.16 85 58.9 0.74 63 932.2 38.68 12 133.83 26 133.0 2.19 67 48.0 0.54 62 949.6 46.20 13 133.95 26 126.2 2.17 54 48.5 0.60 64 972.1 49.25 14 135.62 30 128.5 2.47 59 49.7 0.50 71 1116.5 44.02 15 135.81 23 129.6 2.16 46 45.2 0.55 65 1014.2 54.48 16 136.04 21 118.8 2.37 51 45.9 0.66 63 1017.4 56.23 17 137.08 25 126.9 2.09 66 50.3 0.63 70 1114.9 50.29 18 137.66 26 127.6 2.50 36 36.1 0.64 51 931.7 65.00 19 138.42 22 118.5 3.36 52 48.5 0.67 64 1070.0 50.49 20 139.07 26 130.5 2.36 68 51.7 0.64 52 923.2 40.21 Ave 128.37 24 121.4 2.44 55 46.9 0.64 60 964.7 49.49 +/- 10.63 3 8.5 0.40 14 6.8 0.08 6 86.1 10.14 Min 105.39 17 99.2 1.98 29 31.8 0.50 51 800.9 31.82 Max 139.07 30 133.0 3.39 85 62.7 0.85 71 1116.5 68.13 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, 1744 upper limits, 4214 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 : 6 with one assignment possibility : 62 with multiple assignment possibilities : 897 with given assignment possibilities : 0 with unique volume contribution : 658 with multiple volume contributions : 301 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 74 with assignment : 1020 with unique assignment : 758 with multiple assignment : 262 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 : 891 Atoms with eliminated volume contribution > 2.5: HN VAL 41 3.0 HN ASP- 44 3.0 HN THR 46 3.0 HN LEU 80 2.5 HN LYS+ 102 5.0 Peaks: selected : 2699 with diagonal assignment : 461 without assignment possibility : 23 with one assignment possibility : 154 with multiple assignment possibilities : 2061 with given assignment possibilities : 0 with unique volume contribution : 1760 with multiple volume contributions : 455 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 135 with assignment : 2564 with unique assignment : 2057 with multiple assignment : 507 with reference assignment : 1605 with identical reference assignment : 1318 with compatible reference assignment : 283 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 959 Atoms with eliminated volume contribution > 2.5: HA HIS 22 4.0 QD1 LEU 40 2.6 QD2 LEU 40 3.5 QG2 VAL 41 3.0 QD PHE 59 3.1 HG LEU 67 2.7 QB ALA 84 3.1 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 23 with multiple assignment possibilities : 177 with given assignment possibilities : 0 with unique volume contribution : 113 with multiple volume contributions : 87 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 23 with assignment : 217 with unique assignment : 141 with multiple assignment : 76 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 : 185 Atoms with eliminated volume contribution > 2.5: QD PHE 97 3.0 - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1416 of 5122 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.85E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3358 of 5122 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.97E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 348 of 5122 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.28E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5122 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1360 of 4969 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.31E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 854 upper limits added, 0/1 at lower/upper bound, average 3.78 A. - candid: write upl n15no_edit2-cycle3.upl Distance constraint file "n15no_edit2-cycle3.upl" written, 854 upper limits, 1098 assignments. - candid: caltab Distance constraints: -2.99 A: 46 5.4% 3.00-3.99 A: 491 57.5% 4.00-4.99 A: 316 37.0% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 854 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3278 of 4969 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.66E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2025 upper limits added, 94/18 at lower/upper bound, average 3.36 A. - candid: write upl c13no_edit2-cycle3.upl Distance constraint file "c13no_edit2-cycle3.upl" written, 2025 upper limits, 2426 assignments. - candid: caltab Distance constraints: -2.99 A: 541 26.7% 3.00-3.99 A: 1275 63.0% 4.00-4.99 A: 182 9.0% 5.00-5.99 A: 27 1.3% 6.00- A: 0 0.0% All: 2025 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 331 of 4969 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 171 upper limits added, 0/1 at lower/upper bound, average 4.67 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 171 upper limits, 261 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 10.5% 4.00-4.99 A: 106 62.0% 5.00-5.99 A: 47 27.5% 6.00- A: 0 0.0% All: 171 100.0% - candid: distance delete 261 distance constraints deleted. - candid: read upl n15no_edit2-cycle3.upl append Distance constraint file "n15no_edit2-cycle3.upl" read, 854 upper limits, 1098 assignments. - candid: read upl c13no_edit2-cycle3.upl append Distance constraint file "c13no_edit2-cycle3.upl" read, 2025 upper limits, 2426 assignments. - candid: distance unique 839 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 171 upper limits, 261 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance multiple 620 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1545 upper limits, 2114 assignments. - candid: caltab Distance constraints: -2.99 A: 234 15.1% 3.00-3.99 A: 888 57.5% 4.00-4.99 A: 377 24.4% 5.00-5.99 A: 46 3.0% 6.00- A: 0 0.0% All: 1545 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, 1545 upper limits, 2114 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 53827). Structure annealed in 42 s, f = 217.024. Structure annealed in 42 s, f = 181.589. Structure annealed in 40 s, f = 176.572. Structure annealed in 39 s, f = 154.560. Structure annealed in 40 s, f = 128.139. Structure annealed in 40 s, f = 199.377. Structure annealed in 40 s, f = 171.305. Structure annealed in 40 s, f = 203.534. Structure annealed in 39 s, f = 154.333. Structure annealed in 39 s, f = 142.696. Structure annealed in 39 s, f = 263.862. Structure annealed in 39 s, f = 189.098. Structure annealed in 40 s, f = 161.583. Structure annealed in 40 s, f = 239.075. Structure annealed in 40 s, f = 199.445. Structure annealed in 40 s, f = 142.736. Structure annealed in 40 s, f = 175.759. Structure annealed in 40 s, f = 251.339. Structure annealed in 48 s, f = 218.149. Structure annealed in 47 s, f = 180.671. Structure annealed in 39 s, f = 207.965. Structure annealed in 40 s, f = 207.158. Structure annealed in 41 s, f = 265.061. Structure annealed in 40 s, f = 172.540. Structure annealed in 40 s, f = 221.639. Structure annealed in 40 s, f = 182.315. Structure annealed in 41 s, f = 258.733. Structure annealed in 40 s, f = 162.249. Structure annealed in 50 s, f = 188.028. Structure annealed in 50 s, f = 203.414. Structure annealed in 40 s, f = 260.018. Structure annealed in 40 s, f = 159.401. Structure annealed in 40 s, f = 258.397. Structure annealed in 40 s, f = 182.368. Structure annealed in 39 s, f = 131.514. Structure annealed in 39 s, f = 125.794. Structure annealed in 40 s, f = 156.940. Structure annealed in 40 s, f = 221.825. Structure annealed in 53 s, f = 227.084. Structure annealed in 52 s, f = 196.871. Structure annealed in 40 s, f = 234.532. Structure annealed in 40 s, f = 171.253. Structure annealed in 40 s, f = 128.108. Structure annealed in 40 s, f = 141.934. Structure annealed in 40 s, f = 208.233. Structure annealed in 40 s, f = 182.590. Structure annealed in 40 s, f = 210.467. Structure annealed in 41 s, f = 193.829. Structure annealed in 54 s, f = 203.695. Structure annealed in 54 s, f = 150.091. Structure annealed in 39 s, f = 199.451. Structure annealed in 40 s, f = 228.450. Structure annealed in 40 s, f = 183.387. Structure annealed in 40 s, f = 237.704. Structure annealed in 40 s, f = 164.211. Structure annealed in 40 s, f = 208.757. Structure annealed in 40 s, f = 177.712. Structure annealed in 40 s, f = 228.202. Structure annealed in 39 s, f = 187.124. Structure annealed in 40 s, f = 169.416. Structure annealed in 40 s, f = 171.940. Structure annealed in 39 s, f = 179.182. Structure annealed in 39 s, f = 187.633. Structure annealed in 40 s, f = 201.978. Structure annealed in 40 s, f = 168.808. Structure annealed in 40 s, f = 147.674. Structure annealed in 54 s, f = 156.671. Structure annealed in 54 s, f = 196.214. Structure annealed in 39 s, f = 218.337. Structure annealed in 39 s, f = 157.367. Structure annealed in 40 s, f = 213.777. Structure annealed in 40 s, f = 165.672. Structure annealed in 39 s, f = 140.601. Structure annealed in 40 s, f = 213.545. Structure annealed in 40 s, f = 177.874. Structure annealed in 40 s, f = 175.022. Structure annealed in 54 s, f = 215.995. Structure annealed in 55 s, f = 207.173. Structure annealed in 40 s, f = 220.742. Structure annealed in 40 s, f = 179.718. Structure annealed in 40 s, f = 185.526. Structure annealed in 40 s, f = 197.031. Structure annealed in 40 s, f = 132.591. Structure annealed in 40 s, f = 210.814. Structure annealed in 40 s, f = 220.510. Structure annealed in 41 s, f = 163.288. Structure annealed in 55 s, f = 210.100. Structure annealed in 39 s, f = 186.653. Structure annealed in 55 s, f = 186.544. Structure annealed in 40 s, f = 190.623. Structure annealed in 40 s, f = 202.929. Structure annealed in 40 s, f = 244.485. Structure annealed in 40 s, f = 168.764. Structure annealed in 40 s, f = 238.720. Structure annealed in 40 s, f = 203.476. Structure annealed in 40 s, f = 155.876. Structure annealed in 40 s, f = 286.560. Structure annealed in 32 s, f = 166.737. Structure annealed in 33 s, f = 206.334. Structure annealed in 39 s, f = 160.839. 100 structures finished in 439 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 1 125.79 65 129.0 1.74 79 52.5 0.76 60 970.3 39.18 2 128.11 69 131.2 1.64 68 50.9 0.60 59 853.6 41.23 3 128.14 65 127.2 2.05 74 55.6 0.70 68 998.2 39.58 4 131.51 69 131.8 1.77 71 54.4 0.77 69 1012.9 42.44 5 132.59 72 132.0 1.64 78 57.6 0.70 59 919.1 38.66 6 140.60 68 131.5 1.87 72 55.1 0.72 58 1030.0 63.45 7 141.93 66 137.6 2.60 78 60.8 0.60 64 931.1 37.73 8 142.70 81 136.1 1.91 93 60.8 0.75 64 1021.9 66.00 9 142.74 74 136.2 2.29 80 58.0 0.54 63 971.1 46.15 10 147.67 74 133.1 1.92 82 61.0 0.79 67 1080.7 49.92 11 150.09 84 140.8 1.91 83 57.4 0.69 59 948.2 55.62 12 154.33 74 134.8 2.71 103 67.5 0.73 62 982.8 43.59 13 154.56 80 140.4 1.77 93 64.5 0.76 56 1050.1 42.09 14 155.88 78 138.4 2.14 89 59.8 0.60 78 1267.7 52.85 15 156.67 80 142.6 3.39 63 54.4 0.71 46 871.5 73.43 16 156.94 71 139.2 3.48 68 50.0 0.69 67 1091.9 54.15 17 157.37 69 141.1 2.53 91 60.6 0.99 61 991.4 51.12 18 159.40 77 135.8 2.44 98 66.4 0.72 68 1171.8 66.33 19 160.84 88 151.6 2.02 74 60.4 0.67 65 1018.4 43.00 20 161.58 76 143.7 2.85 93 65.8 0.65 65 1013.1 56.93 Ave 146.47 74 136.7 2.23 82 58.7 0.71 63 1009.8 50.17 +/- 11.76 6 5.6 0.53 11 4.9 0.09 6 93.0 10.40 Min 125.79 65 127.2 1.64 63 50.0 0.54 46 853.6 37.73 Max 161.58 88 151.6 3.48 103 67.5 0.99 78 1267.7 73.43 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, 1545 upper limits, 2114 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 : 6 with one assignment possibility : 62 with multiple assignment possibilities : 897 with given assignment possibilities : 0 with unique volume contribution : 685 with multiple volume contributions : 274 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 75 with assignment : 1019 with unique assignment : 785 with multiple assignment : 234 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 : 890 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.5 HN VAL 41 3.0 HN ALA 61 2.6 HN LYS+ 99 2.5 HN LYS+ 102 5.0 Peaks: selected : 2699 with diagonal assignment : 461 without assignment possibility : 23 with one assignment possibility : 154 with multiple assignment possibilities : 2061 with given assignment possibilities : 0 with unique volume contribution : 1819 with multiple volume contributions : 396 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 137 with assignment : 2562 with unique assignment : 2108 with multiple assignment : 454 with reference assignment : 1605 with identical reference assignment : 1339 with compatible reference assignment : 262 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 957 Atoms with eliminated volume contribution > 2.5: HA HIS 22 4.0 QB LYS+ 33 2.6 QD2 LEU 40 3.7 QG2 VAL 41 3.0 QD PHE 59 4.1 HG LEU 67 2.8 QB ALA 84 3.1 QG2 ILE 89 2.6 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 23 with multiple assignment possibilities : 177 with given assignment possibilities : 0 with unique volume contribution : 125 with multiple volume contributions : 75 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 22 with assignment : 218 with unique assignment : 151 with multiple assignment : 67 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 : 186 Atoms with eliminated volume contribution > 2.5: QD PHE 97 3.0 - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1371 of 4964 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.06E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3267 of 4964 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.78E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 326 of 4964 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4964 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1318 of 4816 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.95E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 829 upper limits added, 4/1 at lower/upper bound, average 3.66 A. - candid: write upl n15no_edit2-cycle4.upl Distance constraint file "n15no_edit2-cycle4.upl" written, 829 upper limits, 1031 assignments. - candid: caltab Distance constraints: -2.99 A: 72 8.7% 3.00-3.99 A: 522 63.0% 4.00-4.99 A: 234 28.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 829 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3197 of 4816 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.31E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1983 upper limits added, 116/14 at lower/upper bound, average 3.29 A. - candid: write upl c13no_edit2-cycle4.upl Distance constraint file "c13no_edit2-cycle4.upl" written, 1983 upper limits, 2303 assignments. - candid: caltab Distance constraints: -2.99 A: 616 31.1% 3.00-3.99 A: 1223 61.7% 4.00-4.99 A: 120 6.1% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 1983 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 301 of 4816 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.00E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 165 upper limits added, 0/0 at lower/upper bound, average 4.15 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 165 upper limits, 225 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 57 34.5% 4.00-4.99 A: 106 64.2% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 165 100.0% - candid: distance delete 225 distance constraints deleted. - candid: read upl n15no_edit2-cycle4.upl append Distance constraint file "n15no_edit2-cycle4.upl" read, 829 upper limits, 1031 assignments. - candid: read upl c13no_edit2-cycle4.upl append Distance constraint file "c13no_edit2-cycle4.upl" read, 1983 upper limits, 2303 assignments. - candid: distance unique 860 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 165 upper limits, 225 assignments. - candid: distance unique 49 duplicate distance constraints deleted. - candid: distance multiple 577 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1491 upper limits, 1917 assignments. - candid: caltab Distance constraints: -2.99 A: 291 19.5% 3.00-3.99 A: 899 60.3% 4.00-4.99 A: 292 19.6% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1491 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, 1491 upper limits, 1917 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 53827). Structure annealed in 41 s, f = 126.675. Structure annealed in 41 s, f = 130.893. Structure annealed in 37 s, f = 61.8828. Structure annealed in 37 s, f = 48.5311. Structure annealed in 37 s, f = 41.1577. Structure annealed in 37 s, f = 118.129. Structure annealed in 38 s, f = 49.6382. Structure annealed in 37 s, f = 62.9439. Structure annealed in 37 s, f = 98.7944. Structure annealed in 37 s, f = 88.8078. Structure annealed in 36 s, f = 50.2904. Structure annealed in 38 s, f = 60.6432. Structure annealed in 37 s, f = 72.7343. Structure annealed in 38 s, f = 54.0654. Structure annealed in 37 s, f = 84.1510. Structure annealed in 37 s, f = 98.3668. Structure annealed in 38 s, f = 101.381. Structure annealed in 37 s, f = 48.6881. Structure annealed in 45 s, f = 120.878. Structure annealed in 45 s, f = 93.3907. Structure annealed in 37 s, f = 66.5832. Structure annealed in 37 s, f = 110.708. Structure annealed in 37 s, f = 101.611. Structure annealed in 37 s, f = 101.297. Structure annealed in 37 s, f = 67.8116. Structure annealed in 37 s, f = 93.1883. Structure annealed in 37 s, f = 57.0725. Structure annealed in 38 s, f = 46.7121. Structure annealed in 48 s, f = 112.892. Structure annealed in 48 s, f = 94.1208. Structure annealed in 37 s, f = 118.959. Structure annealed in 37 s, f = 90.0858. Structure annealed in 38 s, f = 121.850. Structure annealed in 37 s, f = 88.7541. Structure annealed in 37 s, f = 79.1861. Structure annealed in 37 s, f = 90.8875. Structure annealed in 37 s, f = 40.0700. Structure annealed in 38 s, f = 62.0584. Structure annealed in 49 s, f = 84.7748. Structure annealed in 50 s, f = 89.1154. Structure annealed in 37 s, f = 72.1569. Structure annealed in 37 s, f = 66.7938. Structure annealed in 38 s, f = 59.9652. Structure annealed in 37 s, f = 82.7295. Structure annealed in 37 s, f = 61.8799. Structure annealed in 37 s, f = 54.6513. Structure annealed in 38 s, f = 90.9230. Structure annealed in 38 s, f = 107.088. Structure annealed in 37 s, f = 46.4115. Structure annealed in 51 s, f = 107.564. Structure annealed in 50 s, f = 68.8708. Structure annealed in 37 s, f = 81.8999. Structure annealed in 37 s, f = 107.946. Structure annealed in 37 s, f = 131.740. Structure annealed in 38 s, f = 146.710. Structure annealed in 38 s, f = 122.267. Structure annealed in 37 s, f = 53.1387. Structure annealed in 38 s, f = 96.1057. Structure annealed in 36 s, f = 78.9918. Structure annealed in 37 s, f = 119.760. Structure annealed in 37 s, f = 77.4889. Structure annealed in 37 s, f = 44.7991. Structure annealed in 37 s, f = 123.888. Structure annealed in 37 s, f = 62.4889. Structure annealed in 38 s, f = 129.081. Structure annealed in 38 s, f = 38.3706. Structure annealed in 51 s, f = 49.8433. Structure annealed in 51 s, f = 64.5721. Structure annealed in 37 s, f = 53.5462. Structure annealed in 37 s, f = 58.7900. Structure annealed in 37 s, f = 57.4887. Structure annealed in 37 s, f = 87.6261. Structure annealed in 37 s, f = 78.6632. Structure annealed in 38 s, f = 128.632. Structure annealed in 38 s, f = 119.864. Structure annealed in 38 s, f = 47.4430. Structure annealed in 52 s, f = 85.2857. Structure annealed in 52 s, f = 115.084. Structure annealed in 37 s, f = 61.6417. Structure annealed in 37 s, f = 113.732. Structure annealed in 38 s, f = 118.702. Structure annealed in 37 s, f = 59.1872. Structure annealed in 37 s, f = 128.912. Structure annealed in 38 s, f = 98.3499. Structure annealed in 37 s, f = 69.0642. Structure annealed in 38 s, f = 96.6470. Structure annealed in 37 s, f = 76.6493. Structure annealed in 37 s, f = 50.3832. Structure annealed in 37 s, f = 118.067. Structure annealed in 37 s, f = 93.3049. Structure annealed in 37 s, f = 69.2790. Structure annealed in 52 s, f = 95.2458. Structure annealed in 52 s, f = 84.8622. Structure annealed in 37 s, f = 39.5467. Structure annealed in 37 s, f = 79.6906. Structure annealed in 37 s, f = 101.191. Structure annealed in 36 s, f = 49.4908. Structure annealed in 37 s, f = 73.6399. Structure annealed in 37 s, f = 101.035. Structure annealed in 36 s, f = 58.4071. 100 structures finished in 412 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 38.37 80 71.3 1.46 11 19.8 0.38 20 332.6 22.61 2 39.55 88 72.0 1.37 17 20.8 0.37 23 351.1 28.03 3 40.07 89 76.4 1.35 22 21.0 0.33 18 340.9 23.46 4 41.16 86 75.6 1.17 18 24.3 0.36 16 266.9 17.97 5 44.80 91 77.6 1.38 22 24.3 0.39 22 420.2 23.50 6 46.41 102 82.4 1.20 21 23.9 0.40 26 360.3 27.07 7 46.71 95 76.5 1.82 14 23.7 0.33 32 510.4 26.83 8 47.44 100 80.2 1.34 23 27.5 0.49 29 395.4 22.10 9 48.53 100 84.0 1.29 29 27.0 0.56 30 426.2 24.12 10 48.69 93 80.3 1.37 23 26.8 0.38 30 469.1 26.02 11 49.49 94 78.6 1.41 28 27.2 0.40 33 431.3 23.41 12 49.64 96 80.0 1.35 19 25.8 0.45 30 492.7 26.02 13 49.84 99 79.0 1.19 21 27.0 0.60 37 488.1 20.03 14 50.29 97 79.9 1.07 29 29.0 0.51 30 461.8 26.01 15 50.38 93 76.5 1.23 36 27.4 0.49 33 541.4 35.58 16 53.14 105 83.6 1.13 31 33.1 0.58 31 445.1 24.62 17 53.55 102 82.7 1.26 32 30.7 0.59 27 435.2 28.52 18 54.07 104 86.7 1.24 24 26.4 0.36 30 454.9 30.13 19 54.65 104 82.5 1.83 20 30.2 0.43 30 519.9 28.29 20 57.07 100 78.9 1.30 21 26.3 0.47 34 628.9 57.43 Ave 48.19 96 79.2 1.34 23 26.1 0.44 28 438.6 27.09 +/- 5.14 7 3.8 0.19 6 3.3 0.09 5 81.3 7.88 Min 38.37 80 71.3 1.07 11 19.8 0.33 16 266.9 17.97 Max 57.07 105 86.7 1.83 36 33.1 0.60 37 628.9 57.43 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, 1491 upper limits, 1917 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 : 6 with one assignment possibility : 62 with multiple assignment possibilities : 897 with given assignment possibilities : 0 with unique volume contribution : 749 with multiple volume contributions : 210 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 74 with assignment : 1020 with unique assignment : 833 with multiple assignment : 187 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 : 891 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN VAL 41 3.0 HA PHE 45 3.9 HN LYS+ 99 2.5 HN LYS+ 102 4.9 Peaks: selected : 2699 with diagonal assignment : 461 without assignment possibility : 23 with one assignment possibility : 154 with multiple assignment possibilities : 2061 with given assignment possibilities : 0 with unique volume contribution : 1864 with multiple volume contributions : 351 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 133 with assignment : 2566 with unique assignment : 2152 with multiple assignment : 414 with reference assignment : 1605 with identical reference assignment : 1340 with compatible reference assignment : 261 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 961 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.1 QD1 LEU 40 2.6 QD2 LEU 40 3.0 QG2 VAL 41 3.0 QD PHE 59 3.9 HZ PHE 72 3.0 QB ALA 84 3.0 QG2 ILE 89 2.6 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 23 with multiple assignment possibilities : 177 with given assignment possibilities : 0 with unique volume contribution : 154 with multiple volume contributions : 46 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 22 with assignment : 218 with unique assignment : 179 with multiple assignment : 39 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 : 186 Atoms with eliminated volume contribution > 2.5: QD PHE 97 3.0 - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1302 of 4780 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3196 of 4780 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.89E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 282 of 4780 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4780 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1270 of 4682 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.50E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 825 upper limits added, 4/1 at lower/upper bound, average 3.71 A. - candid: write upl n15no_edit2-cycle5.upl Distance constraint file "n15no_edit2-cycle5.upl" written, 825 upper limits, 979 assignments. - candid: caltab Distance constraints: -2.99 A: 61 7.4% 3.00-3.99 A: 504 61.1% 4.00-4.99 A: 259 31.4% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 825 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3137 of 4682 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" 1976 upper limits added, 82/18 at lower/upper bound, average 3.38 A. - candid: write upl c13no_edit2-cycle5.upl Distance constraint file "c13no_edit2-cycle5.upl" written, 1976 upper limits, 2236 assignments. - candid: caltab Distance constraints: -2.99 A: 501 25.4% 3.00-3.99 A: 1255 63.5% 4.00-4.99 A: 191 9.7% 5.00-5.99 A: 29 1.5% 6.00- A: 0 0.0% All: 1976 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 275 of 4682 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.30E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 167 upper limits added, 0/0 at lower/upper bound, average 4.09 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 167 upper limits, 201 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 65 38.9% 4.00-4.99 A: 100 59.9% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 167 100.0% - candid: distance delete 201 distance constraints deleted. - candid: read upl n15no_edit2-cycle5.upl append Distance constraint file "n15no_edit2-cycle5.upl" read, 825 upper limits, 979 assignments. - candid: read upl c13no_edit2-cycle5.upl append Distance constraint file "c13no_edit2-cycle5.upl" read, 1976 upper limits, 2236 assignments. - candid: distance unique 872 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 167 upper limits, 201 assignments. - candid: distance unique 54 duplicate distance constraints deleted. - candid: distance multiple 617 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1425 upper limits, 1728 assignments. - candid: caltab Distance constraints: -2.99 A: 223 15.6% 3.00-3.99 A: 854 59.9% 4.00-4.99 A: 337 23.6% 5.00-5.99 A: 11 0.8% 6.00- A: 0 0.0% All: 1425 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, 1425 upper limits, 1728 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 53827). Structure annealed in 43 s, f = 35.1808. Structure annealed in 43 s, f = 17.7513. Structure annealed in 36 s, f = 107.917. Structure annealed in 36 s, f = 56.9357. Structure annealed in 37 s, f = 55.6320. Structure annealed in 36 s, f = 24.6420. Structure annealed in 37 s, f = 61.3118. Structure annealed in 36 s, f = 47.5503. Structure annealed in 36 s, f = 40.2215. Structure annealed in 36 s, f = 94.9439. Structure annealed in 36 s, f = 54.2655. Structure annealed in 37 s, f = 92.5004. Structure annealed in 37 s, f = 79.1658. Structure annealed in 36 s, f = 27.6294. Structure annealed in 36 s, f = 56.5204. Structure annealed in 37 s, f = 20.4259. Structure annealed in 36 s, f = 39.7340. Structure annealed in 36 s, f = 72.6874. Structure annealed in 46 s, f = 31.4234. Structure annealed in 46 s, f = 38.0111. Structure annealed in 36 s, f = 31.4693. Structure annealed in 36 s, f = 20.1417. Structure annealed in 36 s, f = 72.3878. Structure annealed in 36 s, f = 54.3801. Structure annealed in 36 s, f = 38.7457. Structure annealed in 36 s, f = 41.5603. Structure annealed in 36 s, f = 17.0856. Structure annealed in 36 s, f = 51.9419. Structure annealed in 48 s, f = 57.9252. Structure annealed in 48 s, f = 45.7919. Structure annealed in 36 s, f = 87.4736. Structure annealed in 36 s, f = 62.5564. Structure annealed in 36 s, f = 34.5383. Structure annealed in 36 s, f = 23.3706. Structure annealed in 37 s, f = 100.405. Structure annealed in 36 s, f = 85.4469. Structure annealed in 37 s, f = 54.9435. Structure annealed in 36 s, f = 76.1151. Structure annealed in 48 s, f = 35.2782. Structure annealed in 48 s, f = 22.1042. Structure annealed in 36 s, f = 85.5318. Structure annealed in 36 s, f = 63.6605. Structure annealed in 36 s, f = 45.2164. Structure annealed in 36 s, f = 83.7234. Structure annealed in 37 s, f = 125.657. Structure annealed in 36 s, f = 93.9226. Structure annealed in 36 s, f = 60.2485. Structure annealed in 37 s, f = 30.4917. Structure annealed in 36 s, f = 53.8750. Structure annealed in 36 s, f = 37.5059. Structure annealed in 36 s, f = 76.5044. Structure annealed in 36 s, f = 47.9430. Structure annealed in 36 s, f = 46.3567. Structure annealed in 36 s, f = 60.0335. Structure annealed in 36 s, f = 45.4213. Structure annealed in 37 s, f = 77.1979. Structure annealed in 49 s, f = 30.9276. Structure annealed in 49 s, f = 38.7828. Structure annealed in 36 s, f = 95.1762. Structure annealed in 36 s, f = 34.4209. Structure annealed in 36 s, f = 71.4665. Structure annealed in 37 s, f = 55.2867. Structure annealed in 36 s, f = 57.0624. Structure annealed in 36 s, f = 72.0931. Structure annealed in 37 s, f = 33.5278. Structure annealed in 37 s, f = 67.7281. Structure annealed in 50 s, f = 32.5203. Structure annealed in 50 s, f = 30.2848. Structure annealed in 36 s, f = 27.7026. Structure annealed in 36 s, f = 63.5482. Structure annealed in 36 s, f = 25.9891. Structure annealed in 36 s, f = 25.1516. Structure annealed in 36 s, f = 22.8062. Structure annealed in 36 s, f = 49.1071. Structure annealed in 37 s, f = 56.0886. Structure annealed in 37 s, f = 77.1095. Structure annealed in 50 s, f = 27.9319. Structure annealed in 50 s, f = 55.0788. Structure annealed in 36 s, f = 73.2633. Structure annealed in 36 s, f = 81.4072. Structure annealed in 36 s, f = 62.6672. Structure annealed in 36 s, f = 57.6892. Structure annealed in 36 s, f = 75.7397. Structure annealed in 36 s, f = 27.7573. Structure annealed in 36 s, f = 42.4079. Structure annealed in 37 s, f = 56.3319. Structure annealed in 36 s, f = 26.5095. Structure annealed in 36 s, f = 60.3551. Structure annealed in 36 s, f = 65.5137. Structure annealed in 36 s, f = 57.3690. Structure annealed in 36 s, f = 49.9036. Structure annealed in 36 s, f = 27.4468. Structure annealed in 36 s, f = 42.0081. Structure annealed in 37 s, f = 64.0306. Structure annealed in 50 s, f = 35.4552. Structure annealed in 50 s, f = 43.5845. Structure annealed in 36 s, f = 48.7776. Structure annealed in 30 s, f = 22.5886. Structure annealed in 36 s, f = 58.8200. Structure annealed in 29 s, f = 47.6780. 100 structures finished in 400 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 17.09 143 41.3 1.03 4 12.2 0.24 13 189.1 23.95 2 17.75 145 43.2 0.75 5 13.8 0.28 13 244.3 14.82 3 20.14 153 48.2 1.25 5 14.0 0.31 13 182.8 11.46 4 20.43 154 46.4 1.07 3 14.3 0.29 13 222.2 20.87 5 22.10 156 47.1 0.71 13 17.5 0.24 18 304.2 20.91 6 22.59 172 51.7 1.02 7 13.3 0.30 12 205.8 23.38 7 22.81 167 50.3 1.09 7 15.9 0.35 16 260.5 21.98 8 23.37 163 50.8 1.05 9 16.5 0.26 17 315.6 24.68 9 24.64 171 52.8 1.11 11 17.1 0.29 17 245.5 21.13 10 25.15 178 54.4 1.07 10 17.4 0.37 20 287.3 20.80 11 25.99 168 52.1 1.06 10 18.3 0.34 16 298.1 25.19 12 26.51 170 53.2 1.09 14 18.3 0.36 12 248.7 22.23 13 27.45 186 56.0 1.15 11 18.8 0.36 17 290.5 21.03 14 27.63 190 56.6 1.09 19 21.0 0.55 19 275.0 13.57 15 27.70 166 52.8 1.36 12 20.0 0.40 18 266.8 18.04 16 27.76 164 50.1 0.99 9 16.1 0.33 21 381.8 30.77 17 27.93 167 51.4 1.11 20 21.1 0.55 17 243.2 24.24 18 30.28 175 55.8 1.31 16 20.9 0.40 20 293.4 22.27 19 30.49 165 50.6 1.52 23 21.6 0.68 15 238.4 23.03 20 30.93 180 57.4 1.33 14 24.9 0.51 20 317.9 17.91 Ave 24.94 167 51.1 1.11 11 17.6 0.37 16 265.6 21.11 +/- 3.96 12 4.1 0.18 5 3.2 0.11 3 46.8 4.25 Min 17.09 143 41.3 0.71 3 12.2 0.24 12 182.8 11.46 Max 30.93 190 57.4 1.52 23 24.9 0.68 21 381.8 30.77 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, 1425 upper limits, 1728 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 : 6 with one assignment possibility : 62 with multiple assignment possibilities : 897 with given assignment possibilities : 0 with unique volume contribution : 794 with multiple volume contributions : 165 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 76 with assignment : 1018 with unique assignment : 868 with multiple assignment : 150 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 : 889 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HA PHE 45 3.9 HN LEU 73 3.0 HN LEU 80 2.6 HN LYS+ 99 2.6 HN LYS+ 102 4.9 Peaks: selected : 2699 with diagonal assignment : 461 without assignment possibility : 23 with one assignment possibility : 154 with multiple assignment possibilities : 2061 with given assignment possibilities : 0 with unique volume contribution : 1947 with multiple volume contributions : 268 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 134 with assignment : 2565 with unique assignment : 2226 with multiple assignment : 339 with reference assignment : 1605 with identical reference assignment : 1370 with compatible reference assignment : 230 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 960 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.9 QD1 LEU 40 2.7 QD2 LEU 40 3.0 QG2 VAL 41 2.9 QD PHE 59 3.9 HG LEU 67 2.6 HZ PHE 72 3.0 QB ALA 84 3.1 QG2 ILE 89 2.6 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 23 with multiple assignment possibilities : 177 with given assignment possibilities : 0 with unique volume contribution : 165 with multiple volume contributions : 35 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 22 with assignment : 218 with unique assignment : 188 with multiple assignment : 30 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 : 186 Atoms with eliminated volume contribution > 2.5: QD PHE 97 2.9 - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1259 of 4637 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.45E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3106 of 4637 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.02E+07 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 272 of 4637 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.25E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4637 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1236 of 4580 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.09E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 832 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no_edit2-cycle6.upl Distance constraint file "n15no_edit2-cycle6.upl" written, 832 upper limits, 952 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.2% 3.00-3.99 A: 435 52.3% 4.00-4.99 A: 373 44.8% 5.00-5.99 A: 6 0.7% 6.00- A: 0 0.0% All: 832 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3076 of 4580 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.38E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1998 upper limits added, 42/25 at lower/upper bound, average 3.64 A. - candid: write upl c13no_edit2-cycle6.upl Distance constraint file "c13no_edit2-cycle6.upl" written, 1998 upper limits, 2197 assignments. - candid: caltab Distance constraints: -2.99 A: 280 14.0% 3.00-3.99 A: 1184 59.3% 4.00-4.99 A: 478 23.9% 5.00-5.99 A: 56 2.8% 6.00- A: 0 0.0% All: 1998 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 268 of 4580 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.01E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 169 upper limits added, 0/0 at lower/upper bound, average 4.42 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 169 upper limits, 196 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 26 15.4% 4.00-4.99 A: 133 78.7% 5.00-5.99 A: 9 5.3% 6.00- A: 0 0.0% All: 169 100.0% - candid: distance delete 196 distance constraints deleted. - candid: read upl n15no_edit2-cycle6.upl append Distance constraint file "n15no_edit2-cycle6.upl" read, 832 upper limits, 952 assignments. - candid: read upl c13no_edit2-cycle6.upl append Distance constraint file "c13no_edit2-cycle6.upl" read, 1998 upper limits, 2197 assignments. - candid: distance unique 929 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 169 upper limits, 196 assignments. - candid: distance unique 55 duplicate distance constraints deleted. - candid: distance multiple 700 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1315 upper limits, 1533 assignments. - candid: caltab Distance constraints: -2.99 A: 76 5.8% 3.00-3.99 A: 686 52.2% 4.00-4.99 A: 528 40.2% 5.00-5.99 A: 25 1.9% 6.00- A: 0 0.0% All: 1315 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, 1315 upper limits, 1533 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 53827). Structure annealed in 35 s, f = 7.92669. Structure annealed in 35 s, f = 17.5152. Structure annealed in 35 s, f = 86.8469. Structure annealed in 35 s, f = 29.3874. Structure annealed in 35 s, f = 15.0267. Structure annealed in 35 s, f = 8.05202. Structure annealed in 36 s, f = 64.9726. Structure annealed in 35 s, f = 34.1005. Structure annealed in 35 s, f = 71.1446. Structure annealed in 35 s, f = 79.3579. Structure annealed in 34 s, f = 14.5873. Structure annealed in 35 s, f = 75.0425. Structure annealed in 35 s, f = 23.9668. Structure annealed in 35 s, f = 43.1444. Structure annealed in 36 s, f = 35.5985. Structure annealed in 35 s, f = 45.3892. Structure annealed in 35 s, f = 8.86761. Structure annealed in 35 s, f = 9.39889. Structure annealed in 35 s, f = 8.27120. Structure annealed in 35 s, f = 44.3394. Structure annealed in 35 s, f = 13.1585. Structure annealed in 35 s, f = 10.0918. Structure annealed in 35 s, f = 17.5615. Structure annealed in 35 s, f = 8.36105. Structure annealed in 35 s, f = 8.07608. Structure annealed in 35 s, f = 27.4378. Structure annealed in 35 s, f = 31.0225. Structure annealed in 35 s, f = 9.16786. Structure annealed in 36 s, f = 114.293. Structure annealed in 35 s, f = 46.0485. Structure annealed in 36 s, f = 28.1490. Structure annealed in 36 s, f = 17.8508. Structure annealed in 34 s, f = 9.58502. Structure annealed in 35 s, f = 7.96025. Structure annealed in 35 s, f = 32.4871. Structure annealed in 35 s, f = 8.70051. Structure annealed in 34 s, f = 7.31919. Structure annealed in 35 s, f = 53.4569. Structure annealed in 34 s, f = 13.0883. Structure annealed in 35 s, f = 9.00486. Structure annealed in 40 s, f = 7.36794. Structure annealed in 34 s, f = 7.57860. Structure annealed in 35 s, f = 9.72838. Structure annealed in 41 s, f = 28.1620. Structure annealed in 35 s, f = 70.5115. Structure annealed in 34 s, f = 16.5141. Structure annealed in 35 s, f = 9.54748. Structure annealed in 35 s, f = 52.6932. Structure annealed in 35 s, f = 49.7765. Structure annealed in 35 s, f = 8.00492. Structure annealed in 35 s, f = 39.7891. Structure annealed in 34 s, f = 13.4075. Structure annealed in 35 s, f = 31.3410. Structure annealed in 35 s, f = 18.1782. Structure annealed in 35 s, f = 15.6116. Structure annealed in 35 s, f = 11.8083. Structure annealed in 35 s, f = 54.5956. Structure annealed in 35 s, f = 9.27040. Structure annealed in 44 s, f = 8.31674. Structure annealed in 44 s, f = 31.7917. Structure annealed in 35 s, f = 7.51871. Structure annealed in 35 s, f = 47.9299. Structure annealed in 35 s, f = 37.4884. Structure annealed in 35 s, f = 31.4090. Structure annealed in 35 s, f = 16.9933. Structure annealed in 35 s, f = 36.9676. Structure annealed in 35 s, f = 31.6479. Structure annealed in 35 s, f = 6.79566. Structure annealed in 47 s, f = 29.1037. Structure annealed in 47 s, f = 22.9831. Structure annealed in 35 s, f = 34.5104. Structure annealed in 35 s, f = 13.8924. Structure annealed in 35 s, f = 15.8381. Structure annealed in 35 s, f = 22.7923. Structure annealed in 35 s, f = 7.19641. Structure annealed in 35 s, f = 18.1928. Structure annealed in 35 s, f = 9.20419. Structure annealed in 36 s, f = 33.8555. Structure annealed in 48 s, f = 33.3558. Structure annealed in 47 s, f = 7.45244. Structure annealed in 35 s, f = 31.5682. Structure annealed in 36 s, f = 45.0129. Structure annealed in 34 s, f = 8.15443. Structure annealed in 35 s, f = 31.8595. Structure annealed in 35 s, f = 28.4188. Structure annealed in 35 s, f = 8.91318. Structure annealed in 36 s, f = 29.3171. Structure annealed in 36 s, f = 104.735. Structure annealed in 35 s, f = 21.3397. Structure annealed in 34 s, f = 13.7350. Structure annealed in 35 s, f = 15.3063. Structure annealed in 35 s, f = 11.9868. Structure annealed in 35 s, f = 35.6238. Structure annealed in 35 s, f = 17.6862. Structure annealed in 36 s, f = 31.2248. Structure annealed in 49 s, f = 10.8536. Structure annealed in 49 s, f = 58.3373. Structure annealed in 35 s, f = 78.5668. Structure annealed in 29 s, f = 23.6067. Structure annealed in 29 s, f = 9.27805. 100 structures finished in 379 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 6.80 65 18.1 0.92 1 7.1 0.25 6 142.9 17.81 2 7.20 66 20.5 0.89 0 6.9 0.15 8 133.2 14.88 3 7.32 63 18.5 0.83 4 8.6 0.31 5 135.9 16.39 4 7.37 63 19.2 1.21 0 6.1 0.14 7 136.4 7.68 5 7.45 60 18.2 1.16 1 7.4 0.28 7 139.2 8.46 6 7.52 72 20.0 0.86 1 7.9 0.29 4 141.4 17.98 7 7.58 64 20.1 1.13 0 6.7 0.19 5 117.5 9.61 8 7.93 57 19.1 1.17 1 7.5 0.29 7 137.8 8.33 9 7.96 67 20.4 1.09 0 7.9 0.18 7 161.3 10.24 10 8.00 53 19.1 1.14 0 6.7 0.15 7 126.6 8.69 11 8.05 79 21.3 0.86 1 6.8 0.28 6 134.6 17.38 12 8.08 71 20.8 0.80 0 8.9 0.18 8 147.2 17.22 13 8.15 73 21.5 1.01 0 6.4 0.17 9 153.1 16.63 14 8.27 62 19.9 1.14 1 6.8 0.27 7 143.7 7.62 15 8.32 72 22.1 1.12 0 7.7 0.20 6 144.9 7.22 16 8.36 67 20.9 1.16 0 7.8 0.20 5 132.2 7.69 17 8.70 70 21.0 0.85 3 8.8 0.28 7 154.8 16.56 18 8.87 75 22.8 0.84 5 9.1 0.26 4 137.9 15.78 19 8.91 89 24.7 0.86 0 9.3 0.19 3 141.0 17.36 20 9.00 85 23.4 1.15 1 8.3 0.29 6 162.8 9.46 Ave 7.99 69 20.6 1.01 1 7.6 0.23 6 141.2 12.65 +/- 0.60 9 1.7 0.14 1 0.9 0.06 1 10.7 4.25 Min 6.80 53 18.1 0.80 0 6.1 0.14 3 117.5 7.22 Max 9.00 89 24.7 1.21 5 9.3 0.31 9 162.8 17.98 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, 1315 upper limits, 1533 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 : 6 with one assignment possibility : 62 with multiple assignment possibilities : 897 with given assignment possibilities : 0 with unique volume contribution : 952 with multiple volume contributions : 0 eliminated by violation filter : 7 Peaks: selected : 1094 without assignment : 88 with assignment : 1006 with unique assignment : 1006 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 : 877 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 3.0 HA PHE 45 3.9 HN ALA 61 2.8 HN LEU 73 3.0 HN LEU 80 2.6 HN LYS+ 99 2.8 HN LYS+ 102 3.5 Peaks: selected : 2699 with diagonal assignment : 461 without assignment possibility : 23 with one assignment possibility : 154 with multiple assignment possibilities : 2061 with given assignment possibilities : 0 with unique volume contribution : 2202 with multiple volume contributions : 0 eliminated by violation filter : 13 Peaks: selected : 2699 without assignment : 147 with assignment : 2552 with unique assignment : 2552 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1578 with compatible reference assignment : 0 with incompatible reference assignment : 25 with additional reference assignment : 2 with additional assignment : 949 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.6 QD2 LEU 40 3.5 QG2 VAL 41 3.7 HZ PHE 72 3.0 QB ALA 84 2.9 QG2 ILE 89 2.6 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 23 with multiple assignment possibilities : 177 with given assignment possibilities : 0 with unique volume contribution : 198 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 240 without assignment : 22 with assignment : 218 with unique assignment : 218 with multiple assignment : 0 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 186 Atoms with eliminated volume contribution > 2.5: - 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 3.12E+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 8.15E+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 9.87E+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, 953 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 1.26E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 824 upper limits added, 0/0 at lower/upper bound, average 4.03 A. - candid: write upl n15no_edit2-cycle7.upl Distance constraint file "n15no_edit2-cycle7.upl" written, 824 upper limits, 824 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.7% 3.00-3.99 A: 403 48.9% 4.00-4.99 A: 387 47.0% 5.00-5.99 A: 20 2.4% 6.00- A: 0 0.0% All: 824 100.0% - 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, 2448 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 4.56E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1987 upper limits added, 41/27 at lower/upper bound, average 3.66 A. - candid: write upl c13no_edit2-cycle7.upl Distance constraint file "c13no_edit2-cycle7.upl" written, 1987 upper limits, 1987 assignments. - candid: caltab Distance constraints: -2.99 A: 267 13.4% 3.00-3.99 A: 1153 58.0% 4.00-4.99 A: 509 25.6% 5.00-5.99 A: 58 2.9% 6.00- A: 0 0.0% All: 1987 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, 200 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 1.27E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 168 upper limits added, 0/1 at lower/upper bound, average 4.60 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 168 upper limits, 168 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 20 11.9% 4.00-4.99 A: 113 67.3% 5.00-5.99 A: 35 20.8% 6.00- A: 0 0.0% All: 168 100.0% - candid: distance delete 168 distance constraints deleted. - candid: read upl n15no_edit2-cycle7.upl append Distance constraint file "n15no_edit2-cycle7.upl" read, 824 upper limits, 824 assignments. - candid: read upl c13no_edit2-cycle7.upl append Distance constraint file "c13no_edit2-cycle7.upl" read, 1987 upper limits, 1987 assignments. - candid: distance unique 1028 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 168 upper limits, 168 assignments. - candid: distance unique 68 duplicate distance constraints deleted. - candid: distance multiple 647 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1236 upper limits, 1236 assignments. - candid: caltab Distance constraints: -2.99 A: 69 5.6% 3.00-3.99 A: 615 49.8% 4.00-4.99 A: 493 39.9% 5.00-5.99 A: 59 4.8% 6.00- A: 0 0.0% All: 1236 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, 1236 upper limits, 1236 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 53827). Structure annealed in 34 s, f = 6.40457. Structure annealed in 34 s, f = 5.31788. Structure annealed in 34 s, f = 5.17418. Structure annealed in 34 s, f = 54.7159. Structure annealed in 34 s, f = 12.8530. Structure annealed in 34 s, f = 15.2637. Structure annealed in 36 s, f = 127.222. Structure annealed in 34 s, f = 7.56029. Structure annealed in 35 s, f = 108.887. Structure annealed in 34 s, f = 11.6209. Structure annealed in 34 s, f = 3.69011. Structure annealed in 34 s, f = 6.68911. Structure annealed in 34 s, f = 7.79268. Structure annealed in 34 s, f = 18.7100. Structure annealed in 34 s, f = 7.03576. Structure annealed in 34 s, f = 4.82022. Structure annealed in 35 s, f = 150.424. Structure annealed in 33 s, f = 6.40557. Structure annealed in 34 s, f = 32.1433. Structure annealed in 35 s, f = 6.61815. Structure annealed in 34 s, f = 7.23952. Structure annealed in 33 s, f = 8.13354. Structure annealed in 37 s, f = 3.51654. Structure annealed in 38 s, f = 12.5167. Structure annealed in 36 s, f = 212.958. Structure annealed in 34 s, f = 7.36598. Structure annealed in 34 s, f = 11.0688. Structure annealed in 35 s, f = 112.946. Structure annealed in 34 s, f = 37.3306. Structure annealed in 35 s, f = 4.58046. Structure annealed in 35 s, f = 95.5520. Structure annealed in 34 s, f = 5.02086. Structure annealed in 35 s, f = 124.306. Structure annealed in 35 s, f = 106.070. Structure annealed in 34 s, f = 10.4340. Structure annealed in 34 s, f = 14.1551. Structure annealed in 42 s, f = 16.6383. Structure annealed in 34 s, f = 34.1329. Structure annealed in 41 s, f = 7.68354. Structure annealed in 35 s, f = 5.26916. Structure annealed in 34 s, f = 6.90030. Structure annealed in 34 s, f = 4.59625. Structure annealed in 34 s, f = 28.1685. Structure annealed in 34 s, f = 19.1219. Structure annealed in 35 s, f = 6.99742. Structure annealed in 35 s, f = 126.039. Structure annealed in 35 s, f = 119.114. Structure annealed in 35 s, f = 5.49708. Structure annealed in 46 s, f = 100.024. Structure annealed in 44 s, f = 7.79175. Structure annealed in 35 s, f = 121.503. Structure annealed in 35 s, f = 159.594. Structure annealed in 34 s, f = 3.88821. Structure annealed in 34 s, f = 7.70691. Structure annealed in 34 s, f = 6.55150. Structure annealed in 35 s, f = 121.722. Structure annealed in 33 s, f = 6.06703. Structure annealed in 35 s, f = 5.91671. Structure annealed in 46 s, f = 30.4378. Structure annealed in 46 s, f = 4.53977. Structure annealed in 34 s, f = 49.3381. Structure annealed in 35 s, f = 94.5301. Structure annealed in 34 s, f = 6.29754. Structure annealed in 35 s, f = 36.8518. Structure annealed in 34 s, f = 5.97591. Structure annealed in 34 s, f = 6.26726. Structure annealed in 35 s, f = 176.819. Structure annealed in 35 s, f = 6.36114. Structure annealed in 33 s, f = 5.05501. Structure annealed in 47 s, f = 14.7514. Structure annealed in 48 s, f = 97.8227. Structure annealed in 33 s, f = 4.79015. Structure annealed in 34 s, f = 11.9162. Structure annealed in 34 s, f = 15.6793. Structure annealed in 35 s, f = 136.267. Structure annealed in 34 s, f = 6.28430. Structure annealed in 34 s, f = 8.36261. Structure annealed in 34 s, f = 12.8191. Structure annealed in 34 s, f = 11.8698. Structure annealed in 33 s, f = 20.8324. Structure annealed in 34 s, f = 12.6225. Structure annealed in 35 s, f = 88.9754. Structure annealed in 35 s, f = 140.855. Structure annealed in 34 s, f = 13.7100. Structure annealed in 34 s, f = 6.29034. Structure annealed in 35 s, f = 27.2920. Structure annealed in 47 s, f = 5.82459. Structure annealed in 49 s, f = 62.2413. Structure annealed in 33 s, f = 5.80576. Structure annealed in 33 s, f = 7.31043. Structure annealed in 33 s, f = 10.1776. Structure annealed in 34 s, f = 13.5962. Structure annealed in 35 s, f = 47.5678. Structure annealed in 34 s, f = 7.69995. Structure annealed in 33 s, f = 18.8037. Structure annealed in 34 s, f = 46.5818. Structure annealed in 48 s, f = 8.08811. Structure annealed in 47 s, f = 7.69557. Structure annealed in 33 s, f = 4.43560. Structure annealed in 33 s, f = 5.82761. 100 structures finished in 385 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 3.52 49 12.7 0.55 1 5.8 0.20 1 111.6 8.02 2 3.69 44 12.5 0.54 1 5.7 0.20 3 137.3 8.61 3 3.89 48 13.1 0.53 1 6.6 0.24 1 112.8 8.25 4 4.44 54 14.7 0.54 1 6.5 0.22 1 99.1 5.61 5 4.54 52 14.4 0.55 0 6.1 0.16 5 125.4 9.18 6 4.58 58 15.3 0.52 1 6.0 0.24 2 93.6 5.80 7 4.60 48 13.8 0.57 1 6.9 0.23 6 126.1 6.33 8 4.79 52 15.0 0.53 4 7.0 0.23 4 110.5 6.09 9 4.82 58 15.6 0.56 1 7.0 0.23 6 126.5 7.08 10 5.02 59 14.8 0.54 2 8.9 0.27 6 111.5 8.75 11 5.05 60 16.3 0.67 0 8.2 0.19 4 101.5 6.48 12 5.17 60 15.7 0.57 3 6.9 0.27 3 104.1 6.49 13 5.27 59 16.1 0.57 1 7.8 0.29 5 126.2 8.96 14 5.32 54 16.6 0.70 2 7.6 0.27 3 117.2 6.54 15 5.50 56 15.7 0.75 3 7.3 0.26 1 101.0 13.90 16 5.81 59 16.0 0.51 2 8.3 0.33 5 148.8 7.61 17 5.82 56 15.7 0.71 4 8.3 0.29 4 131.0 9.73 18 5.83 58 16.0 0.51 4 8.4 0.34 5 146.7 8.52 19 5.92 63 17.3 0.51 2 7.8 0.24 8 125.7 6.97 20 5.98 60 15.8 0.58 3 8.2 0.32 2 130.7 9.62 Ave 4.98 55 15.2 0.58 2 7.3 0.25 4 119.4 7.93 +/- 0.72 5 1.3 0.07 1 0.9 0.05 2 15.2 1.87 Min 3.52 44 12.5 0.51 0 5.7 0.16 1 93.6 5.61 Max 5.98 63 17.3 0.75 4 8.9 0.34 8 148.8 13.90 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Aug-2004 15:21:26