09-Aug-2004 23:39:24 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,c13no_edit,c13noar prot=at3g51030_unfold calculation =ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no_edit,c13noar prot=at3g51030_unfold ------------------------------------------------------------ Peak list : n15no 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 Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CA ALA 57 57.398 47.150 57.300 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 HN VAL 83 6.591 6.680 10.150 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CA ILE 119 66.884 55.200 66.600 14 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_edit Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no_edit Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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, 244 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.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 2964 of 9559 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.01E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 929 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 929 upper limits, 2768 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.4% 3.00-3.99 A: 478 51.5% 4.00-4.99 A: 421 45.3% 5.00-5.99 A: 8 0.9% 6.00- A: 0 0.0% All: 929 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 5911 of 9559 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.96E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2138 upper limits added, 36/30 at lower/upper bound, average 3.74 A. - candid: write upl c13no_edit-cycle1.upl Distance constraint file "c13no_edit-cycle1.upl" written, 2138 upper limits, 5136 assignments. - candid: caltab Distance constraints: -2.99 A: 244 11.4% 3.00-3.99 A: 1182 55.3% 4.00-4.99 A: 650 30.4% 5.00-5.99 A: 62 2.9% 6.00- A: 0 0.0% All: 2138 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 684 of 9559 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.65E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 192 upper limits added, 1/0 at lower/upper bound, average 3.57 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 192 upper limits, 631 assignments. - candid: caltab Distance constraints: -2.99 A: 14 7.3% 3.00-3.99 A: 163 84.9% 4.00-4.99 A: 15 7.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 192 100.0% - candid: distance delete 631 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 929 upper limits, 2768 assignments. - candid: read upl c13no_edit-cycle1.upl append Distance constraint file "c13no_edit-cycle1.upl" read, 2138 upper limits, 5136 assignments. - candid: distance unique 243 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 192 upper limits, 631 assignments. - candid: distance unique 6 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 357 of 3010 distance constraints, 1202 of 8179 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 357 constraints: 1 unchanged, 356 combined, 0 deleted. - candid: distance select "*, *" 3010 of 3010 distance constraints, 9464 of 9464 assignments selected. - candid: distance multiple 1078 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1932 upper limits, 7216 assignments. - candid: caltab Distance constraints: -2.99 A: 88 4.6% 3.00-3.99 A: 1273 65.9% 4.00-4.99 A: 541 28.0% 5.00-5.99 A: 30 1.6% 6.00- A: 0 0.0% All: 1932 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, 1932 upper limits, 7216 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23827). Structure annealed in 64 s, f = 155.421. Structure annealed in 64 s, f = 191.857. Structure annealed in 64 s, f = 151.612. Structure annealed in 64 s, f = 150.038. Structure annealed in 64 s, f = 174.270. Structure annealed in 63 s, f = 87.5195. Structure annealed in 64 s, f = 173.629. Structure annealed in 64 s, f = 182.560. Structure annealed in 64 s, f = 198.319. Structure annealed in 65 s, f = 187.821. Structure annealed in 64 s, f = 125.367. Structure annealed in 65 s, f = 225.738. Structure annealed in 64 s, f = 166.097. Structure annealed in 65 s, f = 203.005. Structure annealed in 63 s, f = 116.980. Structure annealed in 63 s, f = 113.602. Structure annealed in 63 s, f = 126.312. Structure annealed in 64 s, f = 173.670. Structure annealed in 64 s, f = 191.594. Structure annealed in 65 s, f = 199.750. Structure annealed in 65 s, f = 198.332. Structure annealed in 64 s, f = 180.328. Structure annealed in 64 s, f = 208.646. Structure annealed in 64 s, f = 92.7965. Structure annealed in 64 s, f = 206.877. Structure annealed in 63 s, f = 136.944. Structure annealed in 64 s, f = 127.823. Structure annealed in 63 s, f = 136.912. Structure annealed in 64 s, f = 129.863. Structure annealed in 65 s, f = 191.833. Structure annealed in 63 s, f = 97.6026. Structure annealed in 64 s, f = 154.885. Structure annealed in 64 s, f = 174.753. Structure annealed in 64 s, f = 139.429. Structure annealed in 64 s, f = 193.049. Structure annealed in 63 s, f = 118.635. Structure annealed in 64 s, f = 215.753. Structure annealed in 64 s, f = 103.689. Structure annealed in 65 s, f = 248.698. Structure annealed in 64 s, f = 192.778. Structure annealed in 63 s, f = 128.657. Structure annealed in 63 s, f = 91.8360. Structure annealed in 64 s, f = 217.489. Structure annealed in 63 s, f = 76.2178. Structure annealed in 64 s, f = 219.559. Structure annealed in 64 s, f = 174.052. Structure annealed in 63 s, f = 98.2170. Structure annealed in 63 s, f = 104.467. Structure annealed in 63 s, f = 124.083. Structure annealed in 64 s, f = 118.730. Structure annealed in 63 s, f = 121.123. Structure annealed in 64 s, f = 173.934. Structure annealed in 63 s, f = 80.1117. Structure annealed in 63 s, f = 111.637. Structure annealed in 64 s, f = 235.617. Structure annealed in 65 s, f = 197.860. Structure annealed in 64 s, f = 208.667. Structure annealed in 65 s, f = 185.823. Structure annealed in 64 s, f = 146.315. Structure annealed in 64 s, f = 186.614. Structure annealed in 65 s, f = 195.008. Structure annealed in 64 s, f = 178.690. Structure annealed in 64 s, f = 167.030. Structure annealed in 64 s, f = 170.215. Structure annealed in 65 s, f = 201.183. Structure annealed in 64 s, f = 159.277. Structure annealed in 64 s, f = 169.842. Structure annealed in 65 s, f = 224.972. Structure annealed in 63 s, f = 130.344. Structure annealed in 64 s, f = 223.225. Structure annealed in 64 s, f = 155.311. Structure annealed in 66 s, f = 242.573. Structure annealed in 64 s, f = 151.007. Structure annealed in 65 s, f = 170.519. Structure annealed in 63 s, f = 127.661. Structure annealed in 64 s, f = 132.763. Structure annealed in 63 s, f = 143.090. Structure annealed in 63 s, f = 133.901. Structure annealed in 64 s, f = 195.170. Structure annealed in 64 s, f = 200.910. Structure annealed in 63 s, f = 116.711. Structure annealed in 64 s, f = 141.133. Structure annealed in 64 s, f = 148.834. Structure annealed in 64 s, f = 141.157. Structure annealed in 64 s, f = 239.596. Structure annealed in 65 s, f = 220.357. Structure annealed in 64 s, f = 173.558. Structure annealed in 63 s, f = 128.162. Structure annealed in 64 s, f = 233.218. Structure annealed in 65 s, f = 234.029. Structure annealed in 63 s, f = 140.813. Structure annealed in 64 s, f = 176.391. Structure annealed in 64 s, f = 154.394. Structure annealed in 65 s, f = 305.487. Structure annealed in 64 s, f = 188.233. Structure annealed in 64 s, f = 146.898. Structure annealed in 63 s, f = 125.850. Structure annealed in 64 s, f = 192.583. Structure annealed in 64 s, f = 159.503. Structure annealed in 60 s, f = 167.164. 100 structures finished in 3205 s (32 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 76.22 4 70.3 2.32 33 31.3 0.48 50 794.4 39.35 2 80.11 3 88.8 2.39 40 36.8 0.60 54 704.9 31.96 3 87.52 4 89.2 2.08 62 47.5 0.61 52 748.5 29.31 4 91.84 4 89.1 2.16 41 41.1 0.56 42 733.8 46.97 5 92.80 5 93.0 2.35 49 44.4 0.48 47 675.1 34.37 6 97.60 2 100.4 2.16 69 50.6 0.43 51 766.8 49.28 7 98.22 6 84.2 2.47 29 34.1 0.45 45 755.8 69.52 8 103.69 5 86.9 3.89 36 35.2 0.69 40 710.4 33.65 9 104.47 5 92.8 2.44 35 34.0 0.44 48 828.6 62.22 10 111.64 8 91.2 2.33 71 48.1 0.61 47 842.7 49.40 11 113.60 3 100.0 2.09 53 44.1 0.70 54 990.0 60.94 12 116.71 5 102.7 2.49 47 42.5 0.48 63 965.7 69.54 13 116.98 7 91.5 2.65 49 45.8 0.78 59 932.1 39.75 14 118.63 5 104.0 2.48 65 50.5 0.87 51 824.6 49.22 15 118.73 5 110.3 2.25 78 56.3 0.84 46 729.5 48.70 16 121.12 6 106.4 2.52 46 44.1 0.85 46 814.4 63.99 17 124.08 5 95.2 3.02 74 52.9 0.56 52 948.6 81.90 18 125.37 6 114.8 2.46 53 44.9 0.66 54 885.1 72.65 19 125.85 6 92.6 3.01 49 38.1 0.70 45 968.1 74.07 20 126.31 5 99.7 2.78 64 48.3 0.81 47 884.5 78.00 Ave 107.57 5 95.2 2.52 52 43.5 0.63 50 825.2 54.24 +/- 15.41 1 9.8 0.41 14 6.7 0.14 5 96.0 16.21 Min 76.22 2 70.3 2.08 29 31.3 0.43 40 675.1 29.31 Max 126.31 8 114.8 3.89 78 56.3 0.87 63 990.0 81.90 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, 1932 upper limits, 7216 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.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 439 with multiple volume contributions : 533 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 40 with assignment : 1063 with unique assignment : 547 with multiple assignment : 516 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 : 934 Atoms with eliminated volume contribution > 2.5: HN ASP- 62 2.5 Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2110 with given assignment possibilities : 0 with unique volume contribution : 1202 with multiple volume contributions : 1019 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 93 with assignment : 2607 with unique assignment : 1508 with multiple assignment : 1099 with reference assignment : 1605 with identical reference assignment : 1005 with compatible reference assignment : 592 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1002 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 HE21 GLN 30 2.8 QD2 LEU 40 2.9 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 69 with multiple volume contributions : 135 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 100 with multiple assignment : 126 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 : 194 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 2057 of 7195 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.90E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4578 of 7195 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.93E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 560 of 7195 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7195 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1958 of 6940 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.47E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 924 upper limits added, 0/1 at lower/upper bound, average 3.82 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 924 upper limits, 1757 assignments. - candid: caltab Distance constraints: -2.99 A: 45 4.9% 3.00-3.99 A: 508 55.0% 4.00-4.99 A: 369 39.9% 5.00-5.99 A: 2 0.2% 6.00- A: 0 0.0% All: 924 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4429 of 6940 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.83E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2110 upper limits added, 79/20 at lower/upper bound, average 3.41 A. - candid: write upl c13no_edit-cycle2.upl Distance constraint file "c13no_edit-cycle2.upl" written, 2110 upper limits, 3626 assignments. - candid: caltab Distance constraints: -2.99 A: 494 23.4% 3.00-3.99 A: 1370 64.9% 4.00-4.99 A: 214 10.1% 5.00-5.99 A: 32 1.5% 6.00- A: 0 0.0% All: 2110 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 553 of 6940 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 193 upper limits added, 0/2 at lower/upper bound, average 4.59 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 193 upper limits, 501 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 21 10.9% 4.00-4.99 A: 131 67.9% 5.00-5.99 A: 41 21.2% 6.00- A: 0 0.0% All: 193 100.0% - candid: distance delete 501 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 924 upper limits, 1757 assignments. - candid: read upl c13no_edit-cycle2.upl append Distance constraint file "c13no_edit-cycle2.upl" read, 2110 upper limits, 3626 assignments. - candid: distance unique 490 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 193 upper limits, 501 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 305 of 2710 distance constraints, 912 of 5273 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 305 constraints: 1 unchanged, 304 combined, 0 deleted. - candid: distance select "*, *" 2710 of 2710 distance constraints, 6183 of 6183 assignments selected. - candid: distance multiple 800 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1910 upper limits, 4933 assignments. - candid: caltab Distance constraints: -2.99 A: 242 12.7% 3.00-3.99 A: 1227 64.2% 4.00-4.99 A: 405 21.2% 5.00-5.99 A: 36 1.9% 6.00- A: 0 0.0% All: 1910 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, 1910 upper limits, 4933 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23827). Structure annealed in 56 s, f = 220.875. Structure annealed in 56 s, f = 242.660. Structure annealed in 55 s, f = 139.918. Structure annealed in 55 s, f = 94.2801. Structure annealed in 56 s, f = 222.449. Structure annealed in 55 s, f = 181.311. Structure annealed in 55 s, f = 149.198. Structure annealed in 55 s, f = 145.073. Structure annealed in 55 s, f = 167.628. Structure annealed in 55 s, f = 155.831. Structure annealed in 55 s, f = 161.118. Structure annealed in 55 s, f = 220.868. Structure annealed in 54 s, f = 52.5118. Structure annealed in 55 s, f = 209.183. Structure annealed in 54 s, f = 65.9582. Structure annealed in 54 s, f = 57.7397. Structure annealed in 56 s, f = 250.896. Structure annealed in 55 s, f = 137.482. Structure annealed in 56 s, f = 159.174. Structure annealed in 55 s, f = 85.8941. Structure annealed in 54 s, f = 64.0666. Structure annealed in 56 s, f = 145.488. Structure annealed in 54 s, f = 56.1965. Structure annealed in 53 s, f = 65.2300. Structure annealed in 55 s, f = 103.954. Structure annealed in 55 s, f = 168.020. Structure annealed in 55 s, f = 183.534. Structure annealed in 56 s, f = 214.545. Structure annealed in 56 s, f = 174.007. Structure annealed in 55 s, f = 137.262. Structure annealed in 55 s, f = 80.2528. Structure annealed in 55 s, f = 223.594. Structure annealed in 54 s, f = 56.5513. Structure annealed in 56 s, f = 235.983. Structure annealed in 54 s, f = 56.9810. Structure annealed in 55 s, f = 133.270. Structure annealed in 55 s, f = 133.224. Structure annealed in 55 s, f = 181.076. Structure annealed in 54 s, f = 54.3227. Structure annealed in 54 s, f = 119.568. Structure annealed in 55 s, f = 121.089. Structure annealed in 55 s, f = 136.455. Structure annealed in 56 s, f = 294.350. Structure annealed in 56 s, f = 146.890. Structure annealed in 55 s, f = 150.708. Structure annealed in 55 s, f = 154.894. Structure annealed in 54 s, f = 87.1177. Structure annealed in 55 s, f = 212.476. Structure annealed in 54 s, f = 48.5964. Structure annealed in 56 s, f = 209.513. Structure annealed in 56 s, f = 220.798. Structure annealed in 55 s, f = 199.153. Structure annealed in 56 s, f = 238.096. Structure annealed in 54 s, f = 54.2413. Structure annealed in 55 s, f = 84.7855. Structure annealed in 55 s, f = 152.408. Structure annealed in 55 s, f = 169.386. Structure annealed in 54 s, f = 64.0646. Structure annealed in 54 s, f = 49.6559. Structure annealed in 54 s, f = 136.397. Structure annealed in 53 s, f = 49.3662. Structure annealed in 55 s, f = 139.648. Structure annealed in 55 s, f = 204.226. Structure annealed in 54 s, f = 61.0004. Structure annealed in 55 s, f = 146.019. Structure annealed in 55 s, f = 156.003. Structure annealed in 54 s, f = 73.4746. Structure annealed in 55 s, f = 110.779. Structure annealed in 55 s, f = 154.022. Structure annealed in 54 s, f = 61.4962. Structure annealed in 54 s, f = 66.0790. Structure annealed in 55 s, f = 194.456. Structure annealed in 54 s, f = 50.4852. Structure annealed in 55 s, f = 153.118. Structure annealed in 54 s, f = 55.8411. Structure annealed in 55 s, f = 181.134. Structure annealed in 54 s, f = 76.1714. Structure annealed in 54 s, f = 51.8998. Structure annealed in 54 s, f = 54.5053. Structure annealed in 55 s, f = 184.309. Structure annealed in 55 s, f = 142.993. Structure annealed in 55 s, f = 152.656. Structure annealed in 52 s, f = 156.991. Structure annealed in 55 s, f = 157.599. Structure annealed in 55 s, f = 189.310. Structure annealed in 54 s, f = 143.996. Structure annealed in 56 s, f = 227.329. Structure annealed in 56 s, f = 223.006. Structure annealed in 55 s, f = 165.987. Structure annealed in 55 s, f = 127.190. Structure annealed in 54 s, f = 67.2260. Structure annealed in 55 s, f = 292.924. Structure annealed in 54 s, f = 68.1166. Structure annealed in 55 s, f = 180.633. Structure annealed in 54 s, f = 53.5909. Structure annealed in 55 s, f = 161.832. Structure annealed in 54 s, f = 62.9082. Structure annealed in 54 s, f = 86.5436. Structure annealed in 56 s, f = 210.496. Structure annealed in 49 s, f = 217.414. 100 structures finished in 2757 s (27 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 48.60 7 73.8 1.88 14 22.6 0.73 25 408.2 30.26 2 49.37 8 70.2 1.72 14 23.0 0.63 33 467.3 27.60 3 49.66 13 62.3 1.75 13 20.2 0.76 20 382.8 32.86 4 50.49 9 64.3 1.85 15 25.4 0.58 22 445.7 38.13 5 51.90 8 68.2 1.74 24 28.4 0.69 32 470.4 26.42 6 52.51 9 71.9 1.80 23 26.1 0.73 32 447.5 27.59 7 53.59 10 74.8 1.81 15 22.2 0.32 33 503.5 30.16 8 54.24 12 78.9 1.58 17 23.6 0.70 25 439.4 23.42 9 54.32 11 73.7 1.63 20 24.3 0.70 30 465.9 32.41 10 54.51 12 67.9 1.73 14 21.8 0.73 24 423.8 32.63 11 55.84 11 72.6 1.91 17 25.3 0.72 31 461.8 30.25 12 56.20 10 70.5 1.84 13 21.3 0.68 25 443.2 35.48 13 56.55 10 75.8 1.91 21 25.4 0.69 27 451.9 30.87 14 56.98 7 74.1 1.74 28 30.6 0.58 37 489.1 31.96 15 57.74 11 71.4 1.90 18 27.0 0.72 23 409.6 34.55 16 61.00 14 81.9 1.70 37 29.6 0.49 38 528.3 27.19 17 61.50 14 82.1 1.69 26 28.5 0.73 25 435.2 29.51 18 62.91 12 80.7 1.62 26 28.2 0.67 34 467.0 42.40 19 64.06 11 83.2 1.76 24 30.0 0.70 29 448.2 32.28 20 64.07 9 76.9 1.71 36 33.3 0.73 34 523.8 35.24 Ave 55.80 10 73.7 1.76 21 25.9 0.66 29 455.6 31.56 +/- 4.74 2 5.6 0.09 7 3.5 0.10 5 35.9 4.22 Min 48.60 7 62.3 1.58 13 20.2 0.32 20 382.8 23.42 Max 64.07 14 83.2 1.91 37 33.3 0.76 38 528.3 42.40 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, 1910 upper limits, 4933 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.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 667 with multiple volume contributions : 305 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 45 with assignment : 1058 with unique assignment : 766 with multiple assignment : 292 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 929 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2110 with given assignment possibilities : 0 with unique volume contribution : 1723 with multiple volume contributions : 498 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 103 with assignment : 2597 with unique assignment : 2019 with multiple assignment : 578 with reference assignment : 1605 with identical reference assignment : 1266 with compatible reference assignment : 331 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 992 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 HE21 GLN 30 2.7 QD2 LEU 40 3.0 QD PHE 60 2.9 HN LYS+ 65 3.0 HZ PHE 72 2.5 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 113 with multiple volume contributions : 91 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 143 with multiple assignment : 84 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 : 195 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1454 of 5247 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.76E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3438 of 5247 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.39E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 355 of 5247 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.02E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5247 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1443 of 5198 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.52E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 919 upper limits added, 4/1 at lower/upper bound, average 3.75 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 919 upper limits, 1237 assignments. - candid: caltab Distance constraints: -2.99 A: 63 6.9% 3.00-3.99 A: 540 58.8% 4.00-4.99 A: 315 34.3% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 919 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3407 of 5198 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.34E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2098 upper limits added, 111/15 at lower/upper bound, average 3.30 A. - candid: write upl c13no_edit-cycle3.upl Distance constraint file "c13no_edit-cycle3.upl" written, 2098 upper limits, 2592 assignments. - candid: caltab Distance constraints: -2.99 A: 616 29.4% 3.00-3.99 A: 1333 63.5% 4.00-4.99 A: 125 6.0% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2098 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 348 of 5198 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.61E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 188 upper limits added, 0/0 at lower/upper bound, average 4.04 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 188 upper limits, 291 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 77 41.0% 4.00-4.99 A: 110 58.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 188 100.0% - candid: distance delete 291 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 919 upper limits, 1237 assignments. - candid: read upl c13no_edit-cycle3.upl append Distance constraint file "c13no_edit-cycle3.upl" read, 2098 upper limits, 2592 assignments. - candid: distance unique 826 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 188 upper limits, 291 assignments. - candid: distance unique 49 duplicate distance constraints deleted. - candid: distance multiple 622 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1708 upper limits, 2439 assignments. - candid: caltab Distance constraints: -2.99 A: 286 16.7% 3.00-3.99 A: 1040 60.9% 4.00-4.99 A: 372 21.8% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1708 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, 1708 upper limits, 2439 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23827). Structure annealed in 43 s, f = 62.5406. Structure annealed in 43 s, f = 63.6874. Structure annealed in 43 s, f = 61.0986. Structure annealed in 43 s, f = 60.4193. Structure annealed in 43 s, f = 66.8673. Structure annealed in 43 s, f = 59.1503. Structure annealed in 44 s, f = 80.5775. Structure annealed in 43 s, f = 79.1930. Structure annealed in 44 s, f = 60.1761. Structure annealed in 43 s, f = 65.6611. Structure annealed in 44 s, f = 95.5322. Structure annealed in 44 s, f = 107.203. Structure annealed in 43 s, f = 83.6878. Structure annealed in 43 s, f = 71.8851. Structure annealed in 44 s, f = 68.1426. Structure annealed in 44 s, f = 76.2145. Structure annealed in 43 s, f = 68.9605. Structure annealed in 43 s, f = 58.8736. Structure annealed in 43 s, f = 58.3744. Structure annealed in 43 s, f = 64.9970. Structure annealed in 44 s, f = 87.8324. Structure annealed in 44 s, f = 60.7664. Structure annealed in 44 s, f = 108.608. Structure annealed in 43 s, f = 52.6566. Structure annealed in 43 s, f = 61.2475. Structure annealed in 43 s, f = 60.1747. Structure annealed in 43 s, f = 73.2272. Structure annealed in 43 s, f = 59.3030. Structure annealed in 44 s, f = 66.4144. Structure annealed in 44 s, f = 71.5537. Structure annealed in 43 s, f = 66.1387. Structure annealed in 43 s, f = 63.4395. Structure annealed in 43 s, f = 61.3581. Structure annealed in 44 s, f = 62.7024. Structure annealed in 43 s, f = 61.4401. Structure annealed in 44 s, f = 62.6302. Structure annealed in 44 s, f = 77.5491. Structure annealed in 43 s, f = 61.4458. Structure annealed in 43 s, f = 57.0685. Structure annealed in 43 s, f = 71.1133. Structure annealed in 43 s, f = 64.3554. Structure annealed in 43 s, f = 67.8455. Structure annealed in 44 s, f = 69.7413. Structure annealed in 44 s, f = 57.9804. Structure annealed in 44 s, f = 66.0662. Structure annealed in 44 s, f = 71.8685. Structure annealed in 44 s, f = 71.0986. Structure annealed in 44 s, f = 67.6671. Structure annealed in 44 s, f = 56.8870. Structure annealed in 44 s, f = 52.0486. Structure annealed in 44 s, f = 70.1547. Structure annealed in 44 s, f = 56.7511. Structure annealed in 43 s, f = 69.3682. Structure annealed in 44 s, f = 91.3031. Structure annealed in 43 s, f = 63.4784. Structure annealed in 43 s, f = 74.3400. Structure annealed in 44 s, f = 65.1239. Structure annealed in 44 s, f = 65.9361. Structure annealed in 44 s, f = 63.1878. Structure annealed in 44 s, f = 88.6536. Structure annealed in 44 s, f = 68.3676. Structure annealed in 43 s, f = 60.1905. Structure annealed in 43 s, f = 72.2790. Structure annealed in 43 s, f = 73.3264. Structure annealed in 43 s, f = 69.1758. Structure annealed in 43 s, f = 57.3573. Structure annealed in 43 s, f = 61.2323. Structure annealed in 43 s, f = 63.9989. Structure annealed in 43 s, f = 60.6167. Structure annealed in 44 s, f = 71.1066. Structure annealed in 44 s, f = 57.5617. Structure annealed in 44 s, f = 61.6118. Structure annealed in 43 s, f = 61.4105. Structure annealed in 44 s, f = 67.3647. Structure annealed in 43 s, f = 57.4606. Structure annealed in 43 s, f = 61.7416. Structure annealed in 44 s, f = 65.4605. Structure annealed in 44 s, f = 57.9188. Structure annealed in 43 s, f = 63.9577. Structure annealed in 43 s, f = 57.3889. Structure annealed in 44 s, f = 107.969. Structure annealed in 44 s, f = 68.0850. Structure annealed in 43 s, f = 72.2770. Structure annealed in 43 s, f = 64.6103. Structure annealed in 44 s, f = 66.7580. Structure annealed in 43 s, f = 71.5264. Structure annealed in 43 s, f = 63.6863. Structure annealed in 43 s, f = 51.6273. Structure annealed in 43 s, f = 82.6163. Structure annealed in 43 s, f = 80.2083. Structure annealed in 43 s, f = 61.3544. Structure annealed in 44 s, f = 65.6648. Structure annealed in 43 s, f = 60.2147. Structure annealed in 44 s, f = 90.7779. Structure annealed in 44 s, f = 53.3535. Structure annealed in 43 s, f = 57.0615. Structure annealed in 43 s, f = 58.4536. Structure annealed in 44 s, f = 57.9265. Structure annealed in 43 s, f = 61.9475. Structure annealed in 43 s, f = 61.6844. 100 structures finished in 2181 s (21 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 51.63 28 74.8 1.35 21 25.9 0.49 27 413.1 37.03 2 52.05 23 76.1 1.38 24 26.6 0.44 25 442.0 37.22 3 52.66 23 78.4 1.36 21 25.5 0.44 28 414.8 39.66 4 53.35 24 79.7 1.35 24 26.2 0.49 28 456.3 39.96 5 56.75 34 76.2 1.29 25 29.7 0.51 31 450.9 36.82 6 56.89 28 84.4 1.30 24 28.6 0.49 31 455.6 40.28 7 57.06 26 84.5 1.48 17 27.0 0.38 26 445.2 38.27 8 57.07 25 82.7 1.44 28 30.0 0.53 31 444.1 36.80 9 57.36 32 85.0 1.36 22 29.4 0.39 29 456.6 41.38 10 57.39 25 83.4 1.43 19 28.3 0.50 31 458.9 40.42 11 57.46 23 84.4 1.55 24 28.0 0.44 26 427.9 37.04 12 57.56 30 83.0 1.55 28 29.9 0.47 27 436.2 36.49 13 57.92 27 80.2 1.41 22 30.8 0.50 29 446.4 39.94 14 57.93 33 83.3 1.36 24 28.8 0.49 27 447.6 38.95 15 57.98 27 85.1 1.49 26 28.2 0.54 31 442.9 37.23 16 58.37 26 82.3 1.39 28 30.0 0.66 38 517.1 40.94 17 58.45 27 83.8 1.44 21 29.0 0.49 25 450.1 41.64 18 58.87 27 85.0 1.49 23 28.8 0.48 25 420.0 39.45 19 59.15 31 84.3 1.30 23 28.7 0.48 26 431.9 38.46 20 59.30 33 89.5 1.45 27 30.3 0.47 25 404.7 40.20 Ave 56.76 28 82.3 1.41 24 28.5 0.48 28 443.1 38.91 +/- 2.30 3 3.6 0.08 3 1.5 0.06 3 22.9 1.65 Min 51.63 23 74.8 1.29 17 25.5 0.38 25 404.7 36.49 Max 59.30 34 89.5 1.55 28 30.8 0.66 38 517.1 41.64 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, 1708 upper limits, 2439 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.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 695 with multiple volume contributions : 277 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 42 with assignment : 1061 with unique assignment : 794 with multiple assignment : 267 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 : 932 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2110 with given assignment possibilities : 0 with unique volume contribution : 1797 with multiple volume contributions : 424 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 100 with assignment : 2600 with unique assignment : 2084 with multiple assignment : 516 with reference assignment : 1605 with identical reference assignment : 1289 with compatible reference assignment : 308 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 995 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.6 QD PHE 60 2.8 HN LYS+ 65 3.0 QG2 VAL 107 2.9 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 131 with multiple volume contributions : 73 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 160 with multiple assignment : 66 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 194 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1420 of 5086 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.02E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3350 of 5086 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.15E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 316 of 5086 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.54E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5086 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1401 of 5035 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.61E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 914 upper limits added, 6/0 at lower/upper bound, average 3.67 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 914 upper limits, 1190 assignments. - candid: caltab Distance constraints: -2.99 A: 85 9.3% 3.00-3.99 A: 561 61.4% 4.00-4.99 A: 267 29.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 914 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3325 of 5035 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.03E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2069 upper limits added, 130/11 at lower/upper bound, average 3.23 A. - candid: write upl c13no_edit-cycle4.upl Distance constraint file "c13no_edit-cycle4.upl" written, 2069 upper limits, 2481 assignments. - candid: caltab Distance constraints: -2.99 A: 714 34.5% 3.00-3.99 A: 1240 59.9% 4.00-4.99 A: 91 4.4% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2069 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 309 of 5035 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.86E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 183 upper limits added, 0/0 at lower/upper bound, average 3.80 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 183 upper limits, 247 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.7% 3.00-3.99 A: 115 62.8% 4.00-4.99 A: 63 34.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 183 100.0% - candid: distance delete 247 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 914 upper limits, 1190 assignments. - candid: read upl c13no_edit-cycle4.upl append Distance constraint file "c13no_edit-cycle4.upl" read, 2069 upper limits, 2481 assignments. - candid: distance unique 862 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 183 upper limits, 247 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: distance multiple 592 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1654 upper limits, 2217 assignments. - candid: caltab Distance constraints: -2.99 A: 360 21.8% 3.00-3.99 A: 1003 60.6% 4.00-4.99 A: 284 17.2% 5.00-5.99 A: 7 0.4% 6.00- A: 0 0.0% All: 1654 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1654 upper limits, 2217 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23827). Structure annealed in 42 s, f = 36.9428. Structure annealed in 42 s, f = 34.6880. Structure annealed in 42 s, f = 44.3472. Structure annealed in 42 s, f = 45.1872. Structure annealed in 42 s, f = 47.1294. Structure annealed in 42 s, f = 42.9457. Structure annealed in 42 s, f = 40.7163. Structure annealed in 42 s, f = 41.3171. Structure annealed in 42 s, f = 33.2824. Structure annealed in 42 s, f = 46.4277. Structure annealed in 42 s, f = 43.2617. Structure annealed in 42 s, f = 58.5837. Structure annealed in 42 s, f = 35.0145. Structure annealed in 42 s, f = 39.9689. Structure annealed in 42 s, f = 42.1312. Structure annealed in 42 s, f = 31.5336. Structure annealed in 42 s, f = 43.2794. Structure annealed in 42 s, f = 34.7113. Structure annealed in 42 s, f = 44.6239. Structure annealed in 42 s, f = 39.2692. Structure annealed in 42 s, f = 35.3280. Structure annealed in 42 s, f = 55.6825. Structure annealed in 42 s, f = 37.9789. Structure annealed in 42 s, f = 49.8581. Structure annealed in 42 s, f = 41.6697. Structure annealed in 42 s, f = 37.9944. Structure annealed in 42 s, f = 44.3031. Structure annealed in 42 s, f = 48.9871. Structure annealed in 42 s, f = 70.8340. Structure annealed in 42 s, f = 44.4387. Structure annealed in 42 s, f = 47.7446. Structure annealed in 42 s, f = 41.0906. Structure annealed in 42 s, f = 42.4012. Structure annealed in 42 s, f = 36.9354. Structure annealed in 42 s, f = 39.4006. Structure annealed in 42 s, f = 48.2936. Structure annealed in 42 s, f = 58.7535. Structure annealed in 42 s, f = 38.1975. Structure annealed in 42 s, f = 38.9556. Structure annealed in 42 s, f = 60.3142. Structure annealed in 42 s, f = 34.0464. Structure annealed in 42 s, f = 44.8741. Structure annealed in 41 s, f = 38.6950. Structure annealed in 42 s, f = 37.4922. Structure annealed in 42 s, f = 36.9356. Structure annealed in 42 s, f = 39.7985. Structure annealed in 42 s, f = 77.5740. Structure annealed in 42 s, f = 36.3035. Structure annealed in 42 s, f = 44.4626. Structure annealed in 42 s, f = 35.6176. Structure annealed in 42 s, f = 40.5054. Structure annealed in 42 s, f = 34.6750. Structure annealed in 42 s, f = 41.7164. Structure annealed in 42 s, f = 67.1313. Structure annealed in 42 s, f = 61.0617. Structure annealed in 42 s, f = 38.8107. Structure annealed in 42 s, f = 45.8299. Structure annealed in 42 s, f = 46.1702. Structure annealed in 43 s, f = 38.8515. Structure annealed in 42 s, f = 32.9602. Structure annealed in 42 s, f = 40.1895. Structure annealed in 42 s, f = 41.0241. Structure annealed in 42 s, f = 33.9650. Structure annealed in 41 s, f = 33.5070. Structure annealed in 42 s, f = 40.1868. Structure annealed in 42 s, f = 43.0826. Structure annealed in 42 s, f = 54.0879. Structure annealed in 42 s, f = 30.1559. Structure annealed in 42 s, f = 35.9883. Structure annealed in 42 s, f = 41.2322. Structure annealed in 42 s, f = 47.6365. Structure annealed in 42 s, f = 35.9251. Structure annealed in 42 s, f = 47.3195. Structure annealed in 42 s, f = 31.4321. Structure annealed in 42 s, f = 53.0313. Structure annealed in 42 s, f = 37.7288. Structure annealed in 42 s, f = 37.7428. Structure annealed in 42 s, f = 66.6801. Structure annealed in 42 s, f = 33.4597. Structure annealed in 42 s, f = 65.3187. Structure annealed in 42 s, f = 41.4431. Structure annealed in 42 s, f = 33.1471. Structure annealed in 42 s, f = 34.3875. Structure annealed in 42 s, f = 45.6580. Structure annealed in 42 s, f = 51.9464. Structure annealed in 42 s, f = 59.6813. Structure annealed in 42 s, f = 30.1746. Structure annealed in 42 s, f = 46.3641. Structure annealed in 42 s, f = 35.0043. Structure annealed in 42 s, f = 62.6607. Structure annealed in 42 s, f = 36.4685. Structure annealed in 42 s, f = 27.5511. Structure annealed in 42 s, f = 42.1080. Structure annealed in 41 s, f = 36.9414. Structure annealed in 42 s, f = 45.9679. Structure annealed in 42 s, f = 57.3485. Structure annealed in 42 s, f = 67.7625. Structure annealed in 42 s, f = 42.3044. Structure annealed in 42 s, f = 35.7262. Structure annealed in 42 s, f = 41.7647. 100 structures finished in 2105 s (21 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 27.55 70 59.1 0.74 15 19.6 0.35 14 268.5 32.48 2 30.16 61 60.9 0.66 20 22.5 0.34 14 301.8 36.60 3 30.17 70 63.4 0.84 16 21.6 0.31 12 280.7 33.47 4 31.43 67 62.2 0.85 18 21.7 0.33 10 288.8 34.73 5 31.53 72 64.0 0.83 15 22.8 0.34 9 259.7 35.13 6 32.96 77 69.2 0.91 17 22.4 0.39 11 307.0 32.98 7 33.15 75 66.7 0.79 16 24.6 0.33 13 302.1 32.08 8 33.28 81 67.0 0.75 19 24.9 0.31 10 300.9 34.42 9 33.46 75 67.2 0.95 18 23.6 0.44 15 290.6 34.73 10 33.51 67 65.7 0.97 17 22.7 0.33 14 317.3 33.07 11 33.96 81 67.4 0.97 20 22.8 0.33 13 285.9 31.08 12 34.05 82 69.9 0.92 19 21.2 0.35 12 282.0 33.80 13 34.39 74 64.4 1.32 18 21.5 0.31 15 291.0 34.46 14 34.68 75 66.7 0.88 19 23.6 0.35 14 291.6 38.75 15 34.69 87 71.9 1.00 14 21.3 0.35 15 296.0 32.11 16 34.71 64 66.6 1.64 18 22.7 0.39 13 301.2 34.33 17 35.00 72 66.8 1.54 14 21.7 0.48 17 298.0 35.37 18 35.01 79 72.8 0.79 17 23.6 0.36 16 303.6 33.52 19 35.33 77 71.0 1.22 7 22.3 0.31 17 322.8 35.94 20 35.62 76 71.0 0.79 19 26.9 0.35 11 281.9 34.32 Ave 33.23 74 66.7 0.97 17 22.7 0.35 13 293.6 34.17 +/- 2.03 6 3.6 0.26 3 1.5 0.04 2 14.6 1.70 Min 27.55 61 59.1 0.66 7 19.6 0.31 9 259.7 31.08 Max 35.62 87 72.8 1.64 20 26.9 0.48 17 322.8 38.75 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1654 upper limits, 2217 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.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 746 with multiple volume contributions : 226 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 43 with assignment : 1060 with unique assignment : 840 with multiple assignment : 220 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 : 931 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2110 with given assignment possibilities : 0 with unique volume contribution : 1836 with multiple volume contributions : 385 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 102 with assignment : 2598 with unique assignment : 2117 with multiple assignment : 481 with reference assignment : 1605 with identical reference assignment : 1288 with compatible reference assignment : 308 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 993 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 HN LYS+ 65 3.0 QG2 VAL 107 2.9 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 152 with multiple volume contributions : 52 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 178 with multiple assignment : 48 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 194 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1357 of 4945 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.30E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3294 of 4945 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.64E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 294 of 4945 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.91E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4945 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1349 of 4907 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.38E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 909 upper limits added, 4/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 909 upper limits, 1133 assignments. - candid: caltab Distance constraints: -2.99 A: 65 7.2% 3.00-3.99 A: 538 59.2% 4.00-4.99 A: 303 33.3% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 909 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3269 of 4907 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.41E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2048 upper limits added, 101/17 at lower/upper bound, average 3.32 A. - candid: write upl c13no_edit-cycle5.upl Distance constraint file "c13no_edit-cycle5.upl" written, 2048 upper limits, 2404 assignments. - candid: caltab Distance constraints: -2.99 A: 588 28.7% 3.00-3.99 A: 1300 63.5% 4.00-4.99 A: 136 6.6% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 2048 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 289 of 4907 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.70E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 182 upper limits added, 0/0 at lower/upper bound, average 3.77 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 182 upper limits, 226 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.7% 3.00-3.99 A: 120 65.9% 4.00-4.99 A: 57 31.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 182 100.0% - candid: distance delete 226 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 909 upper limits, 1133 assignments. - candid: read upl c13no_edit-cycle5.upl append Distance constraint file "c13no_edit-cycle5.upl" read, 2048 upper limits, 2404 assignments. - candid: distance unique 866 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 182 upper limits, 226 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: distance multiple 622 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1591 upper limits, 2035 assignments. - candid: caltab Distance constraints: -2.99 A: 269 16.9% 3.00-3.99 A: 991 62.3% 4.00-4.99 A: 323 20.3% 5.00-5.99 A: 8 0.5% 6.00- A: 0 0.0% All: 1591 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, 1591 upper limits, 2035 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23827). Structure annealed in 41 s, f = 21.9433. Structure annealed in 41 s, f = 15.9094. Structure annealed in 41 s, f = 18.8629. Structure annealed in 41 s, f = 24.8409. Structure annealed in 41 s, f = 43.7737. Structure annealed in 41 s, f = 38.3814. Structure annealed in 41 s, f = 21.5056. Structure annealed in 41 s, f = 29.7188. Structure annealed in 41 s, f = 50.0382. Structure annealed in 40 s, f = 29.1212. Structure annealed in 41 s, f = 25.5504. Structure annealed in 41 s, f = 21.8867. Structure annealed in 40 s, f = 22.9329. Structure annealed in 40 s, f = 18.0738. Structure annealed in 40 s, f = 15.5280. Structure annealed in 41 s, f = 32.1457. Structure annealed in 41 s, f = 44.7949. Structure annealed in 40 s, f = 20.0269. Structure annealed in 40 s, f = 19.8875. Structure annealed in 40 s, f = 27.6168. Structure annealed in 41 s, f = 41.2659. Structure annealed in 41 s, f = 21.9523. Structure annealed in 40 s, f = 15.8697. Structure annealed in 41 s, f = 24.2579. Structure annealed in 40 s, f = 20.1777. Structure annealed in 41 s, f = 23.8988. Structure annealed in 41 s, f = 20.3395. Structure annealed in 41 s, f = 24.3221. Structure annealed in 41 s, f = 25.9403. Structure annealed in 40 s, f = 40.2550. Structure annealed in 41 s, f = 24.0919. Structure annealed in 41 s, f = 18.8168. Structure annealed in 41 s, f = 19.2765. Structure annealed in 41 s, f = 23.8239. Structure annealed in 41 s, f = 16.1901. Structure annealed in 40 s, f = 16.8507. Structure annealed in 41 s, f = 48.0446. Structure annealed in 41 s, f = 32.3464. Structure annealed in 41 s, f = 19.1943. Structure annealed in 41 s, f = 21.4796. Structure annealed in 41 s, f = 21.0633. Structure annealed in 40 s, f = 32.3589. Structure annealed in 41 s, f = 21.8910. Structure annealed in 41 s, f = 18.6171. Structure annealed in 41 s, f = 29.9898. Structure annealed in 41 s, f = 21.5025. Structure annealed in 41 s, f = 21.9001. Structure annealed in 41 s, f = 23.6621. Structure annealed in 40 s, f = 17.8910. Structure annealed in 41 s, f = 47.0935. Structure annealed in 41 s, f = 22.7487. Structure annealed in 41 s, f = 21.6970. Structure annealed in 40 s, f = 22.2425. Structure annealed in 40 s, f = 27.0943. Structure annealed in 41 s, f = 40.8728. Structure annealed in 40 s, f = 27.5853. Structure annealed in 41 s, f = 19.1636. Structure annealed in 41 s, f = 19.9158. Structure annealed in 40 s, f = 23.8228. Structure annealed in 41 s, f = 19.0033. Structure annealed in 41 s, f = 20.2080. Structure annealed in 41 s, f = 17.6010. Structure annealed in 41 s, f = 34.9064. Structure annealed in 40 s, f = 32.5015. Structure annealed in 41 s, f = 21.1927. Structure annealed in 41 s, f = 22.4886. Structure annealed in 41 s, f = 58.5165. Structure annealed in 41 s, f = 21.2496. Structure annealed in 41 s, f = 41.6062. Structure annealed in 41 s, f = 61.3956. Structure annealed in 41 s, f = 19.9935. Structure annealed in 41 s, f = 17.2385. Structure annealed in 41 s, f = 15.4877. Structure annealed in 41 s, f = 20.6616. Structure annealed in 41 s, f = 15.4107. Structure annealed in 41 s, f = 26.5516. Structure annealed in 41 s, f = 18.3753. Structure annealed in 40 s, f = 40.1302. Structure annealed in 41 s, f = 19.3781. Structure annealed in 41 s, f = 31.8967. Structure annealed in 41 s, f = 16.9257. Structure annealed in 41 s, f = 52.4255. Structure annealed in 41 s, f = 19.3743. Structure annealed in 41 s, f = 32.3597. Structure annealed in 41 s, f = 20.8819. Structure annealed in 41 s, f = 15.2461. Structure annealed in 41 s, f = 21.8748. Structure annealed in 41 s, f = 24.3166. Structure annealed in 41 s, f = 30.5177. Structure annealed in 40 s, f = 28.6212. Structure annealed in 41 s, f = 24.4225. Structure annealed in 41 s, f = 16.9601. Structure annealed in 41 s, f = 19.5406. Structure annealed in 41 s, f = 19.5119. Structure annealed in 40 s, f = 38.1120. Structure annealed in 41 s, f = 16.2389. Structure annealed in 41 s, f = 31.1993. Structure annealed in 41 s, f = 27.7407. Structure annealed in 41 s, f = 29.7793. Structure annealed in 41 s, f = 25.2689. 100 structures finished in 2039 s (20 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 15.25 134 36.7 0.71 4 12.9 0.27 8 234.7 30.72 2 15.41 143 36.1 0.60 5 14.5 0.32 9 241.5 31.73 3 15.49 133 35.6 0.81 8 13.7 0.29 8 216.6 30.94 4 15.53 137 36.4 0.66 6 13.0 0.30 10 222.2 30.92 5 15.87 140 36.6 0.71 9 14.0 0.30 8 219.3 31.69 6 15.91 143 37.1 0.77 5 12.1 0.27 9 243.0 32.05 7 16.19 138 35.8 0.69 10 15.8 0.31 8 234.6 31.83 8 16.24 147 38.8 0.78 5 14.4 0.29 9 246.2 31.21 9 16.85 151 38.8 0.71 10 15.9 0.34 12 247.0 31.68 10 16.93 146 38.2 0.66 10 16.4 0.30 6 240.5 32.19 11 16.96 134 37.3 0.62 10 15.7 0.41 8 226.4 31.42 12 17.24 149 39.3 0.87 4 11.6 0.32 11 241.1 34.16 13 17.60 148 39.2 0.80 9 17.0 0.30 9 246.8 31.19 14 17.89 150 40.2 0.62 9 14.9 0.29 10 265.0 36.90 15 18.07 149 39.0 0.78 8 15.9 0.30 8 253.9 33.84 16 18.38 159 41.0 1.00 6 14.0 0.31 12 263.4 32.24 17 18.62 151 39.7 0.68 15 18.2 0.32 11 255.9 30.64 18 18.82 137 39.9 0.70 6 15.6 0.30 11 243.4 31.26 19 18.86 149 39.2 0.89 11 17.7 0.35 10 234.2 31.05 20 19.00 149 39.7 0.79 13 17.9 0.32 11 218.5 30.61 Ave 17.05 144 38.2 0.74 8 15.0 0.31 9 239.7 31.91 +/- 1.25 7 1.6 0.10 3 1.8 0.03 2 13.8 1.47 Min 15.25 133 35.6 0.60 4 11.6 0.27 6 216.6 30.61 Max 19.00 159 41.0 1.00 15 18.2 0.41 12 265.0 36.90 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, 1591 upper limits, 2035 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 785 with multiple volume contributions : 187 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 43 with assignment : 1060 with unique assignment : 876 with multiple assignment : 184 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 931 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2110 with given assignment possibilities : 0 with unique volume contribution : 1907 with multiple volume contributions : 314 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 98 with assignment : 2602 with unique assignment : 2185 with multiple assignment : 417 with reference assignment : 1605 with identical reference assignment : 1315 with compatible reference assignment : 280 with incompatible reference assignment : 10 with additional reference assignment : 0 with additional assignment : 997 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 HN LYS+ 65 3.0 QG2 VAL 107 2.8 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 170 with multiple volume contributions : 34 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 195 with multiple assignment : 32 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 : 195 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1306 of 4791 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.12E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3208 of 4791 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.44E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 277 of 4791 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.36E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4791 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1294 of 4752 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.85E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 907 upper limits added, 0/1 at lower/upper bound, average 3.92 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 907 upper limits, 1076 assignments. - candid: caltab Distance constraints: -2.99 A: 26 2.9% 3.00-3.99 A: 477 52.6% 4.00-4.99 A: 398 43.9% 5.00-5.99 A: 6 0.7% 6.00- A: 0 0.0% All: 907 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3187 of 4752 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.52E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2050 upper limits added, 49/22 at lower/upper bound, average 3.53 A. - candid: write upl c13no_edit-cycle6.upl Distance constraint file "c13no_edit-cycle6.upl" written, 2050 upper limits, 2324 assignments. - candid: caltab Distance constraints: -2.99 A: 359 17.5% 3.00-3.99 A: 1308 63.8% 4.00-4.99 A: 341 16.6% 5.00-5.99 A: 42 2.0% 6.00- A: 0 0.0% All: 2050 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 271 of 4752 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.88E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 183 upper limits added, 0/0 at lower/upper bound, average 4.07 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 183 upper limits, 209 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 70 38.3% 4.00-4.99 A: 112 61.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 183 100.0% - candid: distance delete 209 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 907 upper limits, 1076 assignments. - candid: read upl c13no_edit-cycle6.upl append Distance constraint file "c13no_edit-cycle6.upl" read, 2050 upper limits, 2324 assignments. - candid: distance unique 909 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 183 upper limits, 209 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: distance multiple 692 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1474 upper limits, 1780 assignments. - candid: caltab Distance constraints: -2.99 A: 118 8.0% 3.00-3.99 A: 828 56.2% 4.00-4.99 A: 511 34.7% 5.00-5.99 A: 17 1.2% 6.00- A: 0 0.0% All: 1474 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, 1474 upper limits, 1780 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23827). Structure annealed in 39 s, f = 16.9845. Structure annealed in 39 s, f = 12.8826. Structure annealed in 39 s, f = 9.77160. Structure annealed in 38 s, f = 7.93204. Structure annealed in 39 s, f = 9.68120. Structure annealed in 38 s, f = 6.53783. Structure annealed in 39 s, f = 7.22111. Structure annealed in 38 s, f = 10.0183. Structure annealed in 39 s, f = 9.13967. Structure annealed in 39 s, f = 41.1774. Structure annealed in 39 s, f = 38.9354. Structure annealed in 39 s, f = 10.5398. Structure annealed in 37 s, f = 9.65691. Structure annealed in 39 s, f = 22.9226. Structure annealed in 39 s, f = 14.1598. Structure annealed in 39 s, f = 8.40438. Structure annealed in 39 s, f = 7.11733. Structure annealed in 39 s, f = 10.4168. Structure annealed in 41 s, f = 448.048. Structure annealed in 39 s, f = 9.44701. Structure annealed in 39 s, f = 16.6835. Structure annealed in 39 s, f = 10.4996. Structure annealed in 39 s, f = 11.3262. Structure annealed in 39 s, f = 27.2379. Structure annealed in 39 s, f = 19.0409. Structure annealed in 39 s, f = 8.79491. Structure annealed in 39 s, f = 18.1840. Structure annealed in 39 s, f = 13.5481. Structure annealed in 38 s, f = 11.6684. Structure annealed in 39 s, f = 23.4565. Structure annealed in 39 s, f = 8.31320. Structure annealed in 39 s, f = 8.55856. Structure annealed in 38 s, f = 8.23819. Structure annealed in 39 s, f = 12.6314. Structure annealed in 38 s, f = 14.8400. Structure annealed in 38 s, f = 10.6967. Structure annealed in 39 s, f = 5.86333. Structure annealed in 39 s, f = 9.70730. Structure annealed in 39 s, f = 11.2216. Structure annealed in 39 s, f = 10.8464. Structure annealed in 39 s, f = 12.2881. Structure annealed in 38 s, f = 7.74727. Structure annealed in 38 s, f = 10.6884. Structure annealed in 39 s, f = 9.71535. Structure annealed in 38 s, f = 13.8570. Structure annealed in 39 s, f = 16.4989. Structure annealed in 39 s, f = 20.5955. Structure annealed in 39 s, f = 10.3282. Structure annealed in 39 s, f = 7.64153. Structure annealed in 39 s, f = 7.58824. Structure annealed in 38 s, f = 15.4179. Structure annealed in 39 s, f = 10.2390. Structure annealed in 38 s, f = 8.81181. Structure annealed in 38 s, f = 10.8107. Structure annealed in 38 s, f = 18.8084. Structure annealed in 38 s, f = 25.3666. Structure annealed in 39 s, f = 18.5626. Structure annealed in 38 s, f = 7.47729. Structure annealed in 39 s, f = 17.5296. Structure annealed in 39 s, f = 6.61788. Structure annealed in 39 s, f = 24.3626. Structure annealed in 39 s, f = 9.02329. Structure annealed in 38 s, f = 7.43853. Structure annealed in 39 s, f = 7.87674. Structure annealed in 38 s, f = 8.31147. Structure annealed in 39 s, f = 8.49223. Structure annealed in 38 s, f = 16.7198. Structure annealed in 39 s, f = 8.86774. Structure annealed in 38 s, f = 6.91640. Structure annealed in 39 s, f = 8.88659. Structure annealed in 38 s, f = 12.5538. Structure annealed in 38 s, f = 20.7550. Structure annealed in 38 s, f = 11.4252. Structure annealed in 39 s, f = 14.8308. Structure annealed in 38 s, f = 7.85981. Structure annealed in 38 s, f = 9.69850. Structure annealed in 38 s, f = 11.9279. Structure annealed in 39 s, f = 7.63995. Structure annealed in 38 s, f = 12.3514. Structure annealed in 39 s, f = 7.46171. Structure annealed in 38 s, f = 6.92574. Structure annealed in 38 s, f = 13.8005. Structure annealed in 39 s, f = 22.4567. Structure annealed in 39 s, f = 14.1064. Structure annealed in 39 s, f = 11.4328. Structure annealed in 39 s, f = 17.2074. Structure annealed in 39 s, f = 17.6893. Structure annealed in 39 s, f = 11.9657. Structure annealed in 38 s, f = 12.7144. Structure annealed in 39 s, f = 13.9729. Structure annealed in 39 s, f = 13.7836. Structure annealed in 39 s, f = 29.2875. Structure annealed in 38 s, f = 21.0174. Structure annealed in 38 s, f = 10.2052. Structure annealed in 38 s, f = 10.4948. Structure annealed in 38 s, f = 8.64955. Structure annealed in 39 s, f = 15.8349. Structure annealed in 39 s, f = 8.65018. Structure annealed in 38 s, f = 10.0179. Structure annealed in 37 s, f = 9.65275. 100 structures finished in 1937 s (19 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 5.86 33 11.7 0.44 4 8.2 0.28 4 161.3 26.36 2 6.54 46 11.9 0.40 4 8.2 0.25 5 157.7 30.05 3 6.62 42 12.9 0.81 1 7.4 0.33 6 171.6 25.63 4 6.92 57 15.9 0.51 4 9.3 0.28 3 147.6 25.85 5 6.93 47 13.6 0.81 3 8.3 0.30 5 153.9 26.78 6 7.12 45 14.3 0.79 2 8.7 0.33 6 165.5 26.31 7 7.22 54 15.1 0.64 3 8.3 0.25 7 184.9 27.88 8 7.44 57 15.0 0.64 4 10.4 0.24 7 178.1 25.85 9 7.46 56 15.7 0.64 4 10.6 0.27 7 192.0 25.59 10 7.48 52 16.3 0.75 1 7.5 0.32 10 189.4 25.99 11 7.59 53 14.8 0.60 6 9.6 0.29 7 181.2 26.19 12 7.64 56 16.2 0.48 4 11.3 0.27 6 188.2 26.03 13 7.64 54 15.6 0.69 6 9.5 0.31 11 203.4 26.23 14 7.75 59 15.9 0.48 2 9.7 0.23 5 161.4 29.90 15 7.86 58 16.9 0.69 2 8.2 0.35 5 165.4 26.68 16 7.88 53 16.3 0.73 3 9.0 0.33 7 185.2 25.73 17 7.93 50 15.2 0.56 4 9.7 0.31 9 191.0 26.82 18 8.24 69 17.8 0.57 2 11.7 0.24 8 191.5 25.73 19 8.31 61 17.0 0.67 3 9.0 0.34 8 191.9 28.07 20 8.31 54 16.4 0.64 3 9.8 0.31 9 218.3 25.81 Ave 7.44 53 15.2 0.63 3 9.2 0.29 7 179.0 26.67 +/- 0.62 7 1.6 0.12 1 1.1 0.04 2 17.5 1.28 Min 5.86 33 11.7 0.40 1 7.4 0.23 3 147.6 25.59 Max 8.31 69 17.8 0.81 6 11.7 0.35 11 218.3 30.05 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, 1474 upper limits, 1780 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.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 969 with multiple volume contributions : 0 eliminated by violation filter : 3 Peaks: selected : 1103 without assignment : 62 with assignment : 1041 with unique assignment : 1041 with multiple assignment : 0 with reference assignment : 129 with identical reference assignment : 128 with compatible reference assignment : 0 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 912 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 2.6 Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2110 with given assignment possibilities : 0 with unique volume contribution : 2208 with multiple volume contributions : 0 eliminated by violation filter : 13 Peaks: selected : 2700 without assignment : 112 with assignment : 2588 with unique assignment : 2588 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1570 with compatible reference assignment : 0 with incompatible reference assignment : 32 with additional reference assignment : 3 with additional assignment : 986 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.7 QD2 LEU 40 3.0 QG2 VAL 41 3.0 QD1 LEU 63 2.9 HN LYS+ 65 3.0 QG2 VAL 107 2.6 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 203 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 244 without assignment : 22 with assignment : 222 with unique assignment : 222 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 : 190 Atoms with eliminated volume contribution > 2.5: QD PHE 97 2.5 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1103 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.32E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2700 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.12E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 244 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.05E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4047 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1103 of 4047 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1103 peaks, 1012 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1103 peaks, 129 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 883 upper limits added, 0/1 at lower/upper bound, average 3.97 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 883 upper limits, 883 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 447 50.6% 4.00-4.99 A: 402 45.5% 5.00-5.99 A: 14 1.6% 6.00- A: 0 0.0% All: 883 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2700 of 4047 assignments selected. - candid: write peaks c13no_edit-cycle7.peaks Peak list "c13no_edit-cycle7.peaks" written, 2700 peaks, 2497 assignments. - candid: write peaks c13no_edit-cycle7-ref.peaks reference Peak list "c13no_edit-cycle7-ref.peaks" written, 2700 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.64E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2032 upper limits added, 46/23 at lower/upper bound, average 3.54 A. - candid: write upl c13no_edit-cycle7.upl Distance constraint file "c13no_edit-cycle7.upl" written, 2032 upper limits, 2032 assignments. - candid: caltab Distance constraints: -2.99 A: 346 17.0% 3.00-3.99 A: 1272 62.6% 4.00-4.99 A: 369 18.2% 5.00-5.99 A: 45 2.2% 6.00- A: 0 0.0% All: 2032 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 244 of 4047 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 244 peaks, 213 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 244 peaks, 32 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.16E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 181 upper limits added, 0/0 at lower/upper bound, average 3.99 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 181 upper limits, 181 assignments. - candid: caltab Distance constraints: -2.99 A: 2 1.1% 3.00-3.99 A: 85 47.0% 4.00-4.99 A: 94 51.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 181 100.0% - candid: distance delete 181 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 883 upper limits, 883 assignments. - candid: read upl c13no_edit-cycle7.upl append Distance constraint file "c13no_edit-cycle7.upl" read, 2032 upper limits, 2032 assignments. - candid: distance unique 1055 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 181 upper limits, 181 assignments. - candid: distance unique 80 duplicate distance constraints deleted. - candid: distance multiple 605 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1356 upper limits, 1356 assignments. - candid: caltab Distance constraints: -2.99 A: 108 8.0% 3.00-3.99 A: 746 55.0% 4.00-4.99 A: 480 35.4% 5.00-5.99 A: 22 1.6% 6.00- A: 0 0.0% All: 1356 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, 1356 upper limits, 1356 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 23827). Structure annealed in 37 s, f = 12.5345. Structure annealed in 36 s, f = 24.1701. Structure annealed in 36 s, f = 12.7882. Structure annealed in 36 s, f = 72.9683. Structure annealed in 37 s, f = 25.0079. Structure annealed in 36 s, f = 7.23806. Structure annealed in 36 s, f = 6.14127. Structure annealed in 36 s, f = 9.12224. Structure annealed in 37 s, f = 7.36125. Structure annealed in 36 s, f = 12.1027. Structure annealed in 37 s, f = 11.0810. Structure annealed in 37 s, f = 15.3789. Structure annealed in 36 s, f = 7.71629. Structure annealed in 36 s, f = 6.97357. Structure annealed in 37 s, f = 13.3481. Structure annealed in 37 s, f = 10.0194. Structure annealed in 36 s, f = 30.3780. Structure annealed in 37 s, f = 39.7384. Structure annealed in 36 s, f = 11.5950. Structure annealed in 36 s, f = 14.0432. Structure annealed in 36 s, f = 10.5163. Structure annealed in 37 s, f = 9.66175. Structure annealed in 36 s, f = 10.3093. Structure annealed in 36 s, f = 9.36666. Structure annealed in 36 s, f = 11.4692. Structure annealed in 37 s, f = 8.81478. Structure annealed in 36 s, f = 17.5684. Structure annealed in 37 s, f = 8.33258. Structure annealed in 37 s, f = 24.8278. Structure annealed in 36 s, f = 11.1176. Structure annealed in 37 s, f = 39.8686. Structure annealed in 36 s, f = 13.1566. Structure annealed in 36 s, f = 20.1691. Structure annealed in 36 s, f = 20.2078. Structure annealed in 37 s, f = 9.23642. Structure annealed in 37 s, f = 7.61242. Structure annealed in 36 s, f = 10.8881. Structure annealed in 36 s, f = 20.4756. Structure annealed in 37 s, f = 11.0175. Structure annealed in 36 s, f = 8.95730. Structure annealed in 37 s, f = 39.4373. Structure annealed in 36 s, f = 12.1666. Structure annealed in 37 s, f = 21.5628. Structure annealed in 37 s, f = 24.5011. Structure annealed in 36 s, f = 10.0686. Structure annealed in 37 s, f = 9.02163. Structure annealed in 36 s, f = 24.8500. Structure annealed in 36 s, f = 13.5040. Structure annealed in 36 s, f = 9.04606. Structure annealed in 36 s, f = 7.08527. Structure annealed in 37 s, f = 12.2577. Structure annealed in 37 s, f = 10.1743. Structure annealed in 37 s, f = 24.9027. Structure annealed in 36 s, f = 12.4766. Structure annealed in 37 s, f = 13.5418. Structure annealed in 37 s, f = 8.13177. Structure annealed in 36 s, f = 14.1019. Structure annealed in 36 s, f = 18.3795. Structure annealed in 37 s, f = 10.9287. Structure annealed in 37 s, f = 6.77536. Structure annealed in 36 s, f = 7.40477. Structure annealed in 36 s, f = 9.40515. Structure annealed in 36 s, f = 7.90301. Structure annealed in 36 s, f = 7.98217. Structure annealed in 36 s, f = 12.2256. Structure annealed in 36 s, f = 9.48683. Structure annealed in 36 s, f = 15.1685. Structure annealed in 36 s, f = 9.10362. Structure annealed in 36 s, f = 19.9676. Structure annealed in 37 s, f = 11.8580. Structure annealed in 36 s, f = 11.7528. Structure annealed in 36 s, f = 11.1317. Structure annealed in 36 s, f = 9.70564. Structure annealed in 36 s, f = 22.3804. Structure annealed in 36 s, f = 11.5905. Structure annealed in 36 s, f = 6.99519. Structure annealed in 36 s, f = 7.15176. Structure annealed in 36 s, f = 9.83319. Structure annealed in 36 s, f = 20.9952. Structure annealed in 36 s, f = 27.2277. Structure annealed in 37 s, f = 6.91654. Structure annealed in 36 s, f = 8.62825. Structure annealed in 37 s, f = 9.28162. Structure annealed in 37 s, f = 9.70284. Structure annealed in 37 s, f = 9.44896. Structure annealed in 37 s, f = 10.3285. Structure annealed in 36 s, f = 9.81461. Structure annealed in 36 s, f = 12.0007. Structure annealed in 36 s, f = 42.5691. Structure annealed in 36 s, f = 8.73297. Structure annealed in 37 s, f = 11.0844. Structure annealed in 36 s, f = 9.51911. Structure annealed in 36 s, f = 9.45212. Structure annealed in 37 s, f = 8.48594. Structure annealed in 36 s, f = 16.3248. Structure annealed in 36 s, f = 11.4996. Structure annealed in 37 s, f = 13.2467. Structure annealed in 37 s, f = 22.0350. Structure annealed in 37 s, f = 14.9648. Structure annealed in 37 s, f = 13.6599. 100 structures finished in 1825 s (18 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 6.14 50 14.2 0.49 0 7.4 0.20 4 146.2 25.78 2 6.78 58 14.7 0.37 4 8.5 0.43 5 172.5 26.57 3 6.92 67 16.1 0.53 2 9.3 0.29 7 181.7 26.17 4 6.97 57 15.3 0.50 3 9.3 0.31 5 177.6 25.78 5 7.00 60 16.7 0.57 1 8.2 0.22 7 183.5 27.26 6 7.09 65 17.9 0.51 3 8.7 0.32 3 169.4 25.04 7 7.15 53 15.3 0.57 2 8.6 0.28 7 177.1 27.19 8 7.24 59 16.2 0.57 4 9.0 0.24 6 190.3 25.00 9 7.36 56 16.1 0.44 2 10.7 0.29 5 193.6 25.78 10 7.40 58 15.7 0.61 5 9.2 0.26 8 173.8 25.83 11 7.61 70 18.4 0.48 1 9.0 0.22 9 194.9 26.06 12 7.72 60 17.0 0.52 2 9.7 0.28 8 201.9 24.68 13 7.90 54 15.0 0.48 6 10.3 0.28 8 185.6 26.83 14 7.98 65 17.4 0.67 3 9.7 0.45 6 185.4 25.48 15 8.13 77 19.9 0.51 2 9.6 0.22 10 201.4 24.21 16 8.33 72 18.5 0.61 4 9.8 0.26 9 198.3 26.48 17 8.49 64 17.9 0.48 4 10.8 0.27 6 203.0 25.76 18 8.63 70 18.3 0.62 3 10.2 0.37 3 179.5 26.87 19 8.73 72 18.6 0.47 6 10.7 0.28 8 226.2 25.98 20 8.81 66 18.8 0.64 2 9.8 0.25 7 212.0 26.60 Ave 7.62 63 16.9 0.53 3 9.4 0.29 7 187.7 25.97 +/- 0.72 7 1.6 0.07 2 0.9 0.06 2 16.9 0.80 Min 6.14 50 14.2 0.37 0 7.4 0.20 3 146.2 24.21 Max 8.81 77 19.9 0.67 6 10.8 0.45 10 226.2 27.26 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Aug-2004 04:12:40