22-Jul-2004 21:43:26 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,c13noar prot=at3g51030 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13noar prot=at3g51030 ------------------------------------------------------------ Peak list : n15no Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.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 CG2 ILE 19 58.046 11.300 27.000 CB THR 23 31.514 64.700 75.700 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 CD1 ILE 56 56.428 8.000 18.000 CA ALA 57 57.398 47.150 57.300 CB ALA 57 57.722 14.500 24.200 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 CG2 VAL 70 63.870 15.300 26.200 HN VAL 83 6.591 6.680 10.150 CG2 VAL 83 62.252 15.300 26.200 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CD1 ILE 89 50.604 8.000 18.000 CG1 VAL 107 63.870 15.300 26.200 CG2 VAL 107 62.575 15.300 26.200 CA THR 118 26.013 56.800 69.100 CB THR 118 26.660 64.700 75.700 CG2 THR 118 62.252 17.500 25.700 CA ILE 119 66.884 55.200 66.600 CB ALA 124 61.605 14.500 24.200 27 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 Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.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, 2965 of 9547 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.00E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 928 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, 928 upper limits, 2768 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.5% 3.00-3.99 A: 480 51.7% 4.00-4.99 A: 417 44.9% 5.00-5.99 A: 8 0.9% 6.00- A: 0 0.0% All: 928 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 5897 of 9547 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.94E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2145 upper limits added, 36/29 at lower/upper bound, average 3.73 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 2145 upper limits, 5130 assignments. - candid: caltab Distance constraints: -2.99 A: 246 11.5% 3.00-3.99 A: 1189 55.4% 4.00-4.99 A: 648 30.2% 5.00-5.99 A: 62 2.9% 6.00- A: 0 0.0% All: 2145 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 685 of 9547 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 192 upper limits added, 1/0 at lower/upper bound, average 3.58 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 192 upper limits, 632 assignments. - candid: caltab Distance constraints: -2.99 A: 14 7.3% 3.00-3.99 A: 161 83.9% 4.00-4.99 A: 17 8.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 192 100.0% - candid: distance delete 632 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 928 upper limits, 2768 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 2145 upper limits, 5130 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, 632 assignments. - candid: distance unique 6 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 358 of 3016 distance constraints, 1197 of 8174 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 358 constraints: 2 unchanged, 356 combined, 0 deleted. - candid: distance select "*, *" 3016 of 3016 distance constraints, 9460 of 9460 assignments selected. - candid: distance multiple 1078 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1938 upper limits, 7210 assignments. - candid: caltab Distance constraints: -2.99 A: 93 4.8% 3.00-3.99 A: 1273 65.7% 4.00-4.99 A: 542 28.0% 5.00-5.99 A: 30 1.5% 6.00- A: 0 0.0% All: 1938 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, 1938 upper limits, 7210 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 42587). Structure annealed in 63 s, f = 135.152. Structure annealed in 63 s, f = 142.145. Structure annealed in 63 s, f = 195.277. Structure annealed in 63 s, f = 122.558. Structure annealed in 62 s, f = 154.375. Structure annealed in 63 s, f = 136.704. Structure annealed in 63 s, f = 115.974. Structure annealed in 63 s, f = 148.025. Structure annealed in 63 s, f = 234.081. Structure annealed in 63 s, f = 158.706. Structure annealed in 63 s, f = 152.118. Structure annealed in 63 s, f = 158.161. Structure annealed in 64 s, f = 178.563. Structure annealed in 64 s, f = 140.833. Structure annealed in 63 s, f = 220.405. Structure annealed in 63 s, f = 133.517. Structure annealed in 63 s, f = 195.665. Structure annealed in 63 s, f = 132.464. Structure annealed in 63 s, f = 246.397. Structure annealed in 63 s, f = 155.886. Structure annealed in 63 s, f = 108.873. Structure annealed in 63 s, f = 143.601. Structure annealed in 63 s, f = 177.455. Structure annealed in 63 s, f = 138.020. Structure annealed in 64 s, f = 187.045. Structure annealed in 64 s, f = 218.542. Structure annealed in 62 s, f = 118.035. Structure annealed in 63 s, f = 225.273. Structure annealed in 63 s, f = 175.178. Structure annealed in 64 s, f = 154.679. Structure annealed in 62 s, f = 87.5826. Structure annealed in 62 s, f = 141.426. Structure annealed in 63 s, f = 127.026. Structure annealed in 64 s, f = 161.193. Structure annealed in 62 s, f = 122.550. Structure annealed in 64 s, f = 161.821. Structure annealed in 63 s, f = 151.215. Structure annealed in 63 s, f = 101.616. Structure annealed in 64 s, f = 170.300. Structure annealed in 63 s, f = 145.689. Structure annealed in 63 s, f = 132.133. Structure annealed in 63 s, f = 150.348. Structure annealed in 64 s, f = 166.769. Structure annealed in 63 s, f = 135.908. Structure annealed in 63 s, f = 202.463. Structure annealed in 63 s, f = 157.540. Structure annealed in 62 s, f = 130.111. Structure annealed in 63 s, f = 143.049. Structure annealed in 62 s, f = 123.761. Structure annealed in 63 s, f = 187.414. Structure annealed in 62 s, f = 156.416. Structure annealed in 63 s, f = 149.117. Structure annealed in 63 s, f = 170.186. Structure annealed in 63 s, f = 150.858. Structure annealed in 62 s, f = 109.299. Structure annealed in 63 s, f = 148.094. Structure annealed in 63 s, f = 244.366. Structure annealed in 64 s, f = 165.680. Structure annealed in 63 s, f = 211.072. Structure annealed in 63 s, f = 156.519. Structure annealed in 63 s, f = 135.280. Structure annealed in 63 s, f = 174.711. Structure annealed in 63 s, f = 159.217. Structure annealed in 63 s, f = 106.867. Structure annealed in 64 s, f = 189.558. Structure annealed in 64 s, f = 191.490. Structure annealed in 64 s, f = 269.238. Structure annealed in 63 s, f = 87.7828. Structure annealed in 62 s, f = 158.823. Structure annealed in 62 s, f = 134.769. Structure annealed in 62 s, f = 98.2680. Structure annealed in 63 s, f = 174.545. Structure annealed in 62 s, f = 124.694. Structure annealed in 63 s, f = 185.962. Structure annealed in 64 s, f = 248.480. Structure annealed in 63 s, f = 117.460. Structure annealed in 62 s, f = 171.950. Structure annealed in 63 s, f = 103.661. Structure annealed in 64 s, f = 204.730. Structure annealed in 63 s, f = 161.303. Structure annealed in 63 s, f = 194.474. Structure annealed in 63 s, f = 145.407. Structure annealed in 64 s, f = 202.475. Structure annealed in 64 s, f = 137.229. Structure annealed in 63 s, f = 200.885. Structure annealed in 64 s, f = 152.430. Structure annealed in 62 s, f = 134.046. Structure annealed in 63 s, f = 191.107. Structure annealed in 63 s, f = 208.230. Structure annealed in 63 s, f = 146.998. Structure annealed in 62 s, f = 105.466. Structure annealed in 64 s, f = 126.125. Structure annealed in 62 s, f = 122.774. Structure annealed in 64 s, f = 227.995. Structure annealed in 63 s, f = 158.886. Structure annealed in 63 s, f = 178.638. Structure annealed in 63 s, f = 185.139. Structure annealed in 62 s, f = 124.715. Structure annealed in 62 s, f = 138.453. Structure annealed in 60 s, f = 179.876. 100 structures finished in 3161 s (31 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 87.58 5 84.3 2.44 43 40.3 0.63 42 615.2 28.14 2 87.78 3 82.2 2.51 34 33.3 0.54 46 814.2 39.95 3 98.26 4 94.5 3.25 40 35.4 0.77 52 711.7 34.40 4 101.62 6 97.6 2.28 57 44.8 0.75 45 612.4 31.97 5 103.66 2 102.6 2.06 56 53.3 0.57 54 794.0 53.61 6 105.47 4 90.0 2.27 54 42.7 0.71 57 852.4 65.70 7 106.87 7 93.1 2.34 39 39.1 0.57 49 778.3 64.93 8 108.87 6 101.4 2.19 63 51.1 0.72 60 848.0 33.96 9 109.30 6 102.4 3.16 59 45.8 0.72 46 637.5 40.66 10 115.97 6 106.2 2.41 66 47.8 0.58 54 819.9 56.81 11 117.46 5 93.9 2.92 59 50.0 0.69 50 942.1 52.18 12 118.03 4 93.1 2.38 75 54.8 0.60 50 975.3 42.35 13 122.55 6 105.5 2.83 63 48.1 0.69 63 873.6 28.81 14 122.56 7 109.9 2.49 78 55.1 0.65 56 833.8 32.07 15 122.77 4 104.9 3.12 52 47.2 0.65 64 920.1 62.19 16 123.76 5 101.0 3.51 54 46.5 0.60 54 896.5 78.38 17 124.69 7 100.3 2.53 56 41.9 0.71 57 921.1 82.59 18 124.71 7 97.1 3.28 46 41.9 0.47 60 979.9 75.06 19 126.13 1 112.3 2.50 72 59.0 0.55 79 1130.7 37.80 20 127.03 6 104.5 2.77 40 38.1 0.64 58 1018.1 75.44 Ave 112.75 5 98.8 2.66 55 45.8 0.64 55 848.7 50.85 +/- 12.11 2 7.7 0.41 12 6.7 0.08 8 131.8 17.72 Min 87.58 1 82.2 2.06 34 33.3 0.47 42 612.4 28.14 Max 127.03 7 112.3 3.51 78 59.0 0.77 79 1130.7 82.59 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, 1938 upper limits, 7210 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.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 : 442 with multiple volume contributions : 530 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 40 with assignment : 1063 with unique assignment : 550 with multiple assignment : 513 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: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1219 with multiple volume contributions : 1012 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 83 with assignment : 2617 with unique assignment : 1524 with multiple assignment : 1093 with reference assignment : 1605 with identical reference assignment : 1015 with compatible reference assignment : 582 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1012 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 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 : 71 with multiple volume contributions : 133 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 102 with multiple assignment : 124 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, 2034 of 7169 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.63E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4576 of 7169 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.07E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 559 of 7169 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.65E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7169 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1975 of 6910 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.29E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 926 upper limits added, 0/1 at lower/upper bound, average 3.88 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 926 upper limits, 1776 assignments. - candid: caltab Distance constraints: -2.99 A: 32 3.5% 3.00-3.99 A: 496 53.6% 4.00-4.99 A: 394 42.5% 5.00-5.99 A: 4 0.4% 6.00- A: 0 0.0% All: 926 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4433 of 6910 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.92E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2119 upper limits added, 75/20 at lower/upper bound, average 3.42 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 2119 upper limits, 3640 assignments. - candid: caltab Distance constraints: -2.99 A: 475 22.4% 3.00-3.99 A: 1377 65.0% 4.00-4.99 A: 235 11.1% 5.00-5.99 A: 32 1.5% 6.00- A: 0 0.0% All: 2119 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 502 of 6910 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.92E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 181 upper limits added, 0/0 at lower/upper bound, average 4.17 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 181 upper limits, 438 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 59 32.6% 4.00-4.99 A: 120 66.3% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 181 100.0% - candid: distance delete 438 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 926 upper limits, 1776 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 2119 upper limits, 3640 assignments. - candid: distance unique 502 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 181 upper limits, 438 assignments. - candid: distance unique 28 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 296 of 2696 distance constraints, 863 of 5227 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 296 constraints: 0 unchanged, 296 combined, 0 deleted. - candid: distance select "*, *" 2696 of 2696 distance constraints, 6090 of 6090 assignments selected. - candid: distance multiple 806 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1890 upper limits, 4834 assignments. - candid: caltab Distance constraints: -2.99 A: 223 11.8% 3.00-3.99 A: 1233 65.2% 4.00-4.99 A: 415 22.0% 5.00-5.99 A: 19 1.0% 6.00- A: 0 0.0% All: 1890 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, 1890 upper limits, 4834 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 42587). Structure annealed in 55 s, f = 151.389. Structure annealed in 53 s, f = 118.554. Structure annealed in 54 s, f = 160.029. Structure annealed in 54 s, f = 168.393. Structure annealed in 53 s, f = 47.6003. Structure annealed in 54 s, f = 176.122. Structure annealed in 54 s, f = 127.764. Structure annealed in 54 s, f = 147.069. Structure annealed in 53 s, f = 120.002. Structure annealed in 54 s, f = 75.7086. Structure annealed in 54 s, f = 160.746. Structure annealed in 55 s, f = 179.862. Structure annealed in 54 s, f = 114.604. Structure annealed in 54 s, f = 127.750. Structure annealed in 55 s, f = 160.104. Structure annealed in 54 s, f = 63.9202. Structure annealed in 53 s, f = 109.703. Structure annealed in 55 s, f = 178.300. Structure annealed in 53 s, f = 65.9840. Structure annealed in 54 s, f = 46.2554. Structure annealed in 54 s, f = 166.129. Structure annealed in 54 s, f = 81.1286. Structure annealed in 54 s, f = 150.293. Structure annealed in 54 s, f = 50.1060. Structure annealed in 53 s, f = 72.5497. Structure annealed in 55 s, f = 167.935. Structure annealed in 54 s, f = 155.684. Structure annealed in 53 s, f = 42.7679. Structure annealed in 54 s, f = 206.628. Structure annealed in 54 s, f = 57.5620. Structure annealed in 54 s, f = 146.252. Structure annealed in 53 s, f = 47.0113. Structure annealed in 53 s, f = 115.106. Structure annealed in 55 s, f = 163.447. Structure annealed in 55 s, f = 158.526. Structure annealed in 54 s, f = 61.9487. Structure annealed in 54 s, f = 128.948. Structure annealed in 55 s, f = 159.086. Structure annealed in 53 s, f = 102.180. Structure annealed in 54 s, f = 69.3757. Structure annealed in 53 s, f = 47.2394. Structure annealed in 55 s, f = 134.752. Structure annealed in 53 s, f = 79.9808. Structure annealed in 54 s, f = 78.9784. Structure annealed in 54 s, f = 163.642. Structure annealed in 54 s, f = 89.3586. Structure annealed in 53 s, f = 111.844. Structure annealed in 53 s, f = 43.9410. Structure annealed in 54 s, f = 158.050. Structure annealed in 53 s, f = 52.9588. Structure annealed in 53 s, f = 68.1718. Structure annealed in 54 s, f = 101.365. Structure annealed in 53 s, f = 54.8194. Structure annealed in 54 s, f = 58.2534. Structure annealed in 54 s, f = 164.577. Structure annealed in 54 s, f = 77.8834. Structure annealed in 53 s, f = 141.255. Structure annealed in 55 s, f = 161.698. Structure annealed in 52 s, f = 43.4197. Structure annealed in 53 s, f = 44.4851. Structure annealed in 53 s, f = 77.8573. Structure annealed in 54 s, f = 123.974. Structure annealed in 52 s, f = 65.3405. Structure annealed in 54 s, f = 83.6111. Structure annealed in 53 s, f = 108.028. Structure annealed in 54 s, f = 92.2899. Structure annealed in 54 s, f = 108.714. Structure annealed in 54 s, f = 57.9577. Structure annealed in 54 s, f = 148.203. Structure annealed in 54 s, f = 144.712. Structure annealed in 53 s, f = 141.640. Structure annealed in 55 s, f = 151.576. Structure annealed in 54 s, f = 176.878. Structure annealed in 54 s, f = 147.031. Structure annealed in 54 s, f = 158.401. Structure annealed in 54 s, f = 56.7255. Structure annealed in 53 s, f = 74.9386. Structure annealed in 54 s, f = 91.1890. Structure annealed in 54 s, f = 200.268. Structure annealed in 53 s, f = 67.3247. Structure annealed in 55 s, f = 153.344. Structure annealed in 55 s, f = 160.413. Structure annealed in 54 s, f = 180.578. Structure annealed in 55 s, f = 161.811. Structure annealed in 54 s, f = 126.823. Structure annealed in 53 s, f = 47.1097. Structure annealed in 55 s, f = 172.504. Structure annealed in 55 s, f = 214.193. Structure annealed in 53 s, f = 59.5370. Structure annealed in 53 s, f = 58.0153. Structure annealed in 53 s, f = 92.2952. Structure annealed in 54 s, f = 170.622. Structure annealed in 54 s, f = 146.122. Structure annealed in 54 s, f = 106.183. Structure annealed in 54 s, f = 132.461. Structure annealed in 54 s, f = 177.432. Structure annealed in 54 s, f = 149.187. Structure annealed in 54 s, f = 130.509. Structure annealed in 53 s, f = 78.6620. Structure annealed in 49 s, f = 144.997. 100 structures finished in 2701 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 42.77 10 57.8 1.63 13 21.7 0.59 24 366.0 27.20 2 43.42 8 62.7 1.85 14 21.2 0.62 25 395.6 18.41 3 43.94 8 65.2 1.69 18 24.6 0.70 24 390.2 21.77 4 44.49 6 65.9 1.69 15 23.9 0.63 28 408.9 30.16 5 46.26 6 65.4 1.60 15 22.7 0.64 28 442.4 33.07 6 47.01 10 62.3 2.01 9 19.5 0.48 27 411.7 32.97 7 47.11 11 65.1 1.70 11 22.3 0.65 28 452.5 25.00 8 47.24 8 67.3 1.57 19 25.7 0.67 33 452.4 28.22 9 47.60 12 64.4 2.01 17 24.7 0.49 30 431.4 18.97 10 50.11 12 67.8 1.56 19 26.6 0.69 31 415.4 24.15 11 52.96 11 76.2 1.76 19 28.1 0.70 25 387.3 19.35 12 54.82 12 74.7 2.04 24 26.1 0.47 29 440.8 22.27 13 56.73 14 78.0 2.03 14 24.7 0.47 27 361.6 19.81 14 57.56 10 75.8 1.76 42 32.8 0.63 31 455.5 21.27 15 57.96 12 80.1 1.87 24 26.3 0.61 35 490.4 24.89 16 58.02 8 73.6 1.63 23 25.2 0.68 41 608.9 28.12 17 58.25 9 75.2 1.69 32 32.5 0.67 29 455.1 26.90 18 59.54 10 74.0 1.83 23 27.5 0.64 30 522.7 37.99 19 61.95 10 80.5 1.70 21 28.9 0.62 30 556.1 42.34 20 63.92 13 78.5 1.81 28 32.0 0.73 36 497.8 30.02 Ave 52.08 10 70.5 1.77 20 25.9 0.62 30 447.1 26.64 +/- 6.63 2 6.6 0.15 8 3.6 0.08 4 61.6 6.31 Min 42.77 6 57.8 1.56 9 19.5 0.47 24 361.6 18.41 Max 63.92 14 80.5 2.04 42 32.8 0.73 41 608.9 42.34 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, 1890 upper limits, 4834 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.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 : 669 with multiple volume contributions : 303 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 : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1737 with multiple volume contributions : 494 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 92 with assignment : 2608 with unique assignment : 2032 with multiple assignment : 576 with reference assignment : 1605 with identical reference assignment : 1265 with compatible reference assignment : 332 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1003 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 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 : 109 with multiple volume contributions : 95 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 16 with assignment : 228 with unique assignment : 139 with multiple assignment : 89 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 : 196 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1457 of 5249 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.25E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3431 of 5249 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, 361 of 5249 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5249 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1439 of 5196 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.46E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 910 upper limits added, 4/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 910 upper limits, 1224 assignments. - candid: caltab Distance constraints: -2.99 A: 63 6.9% 3.00-3.99 A: 541 59.5% 4.00-4.99 A: 305 33.5% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 910 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3406 of 5196 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.36E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2105 upper limits added, 111/17 at lower/upper bound, average 3.31 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 2105 upper limits, 2599 assignments. - candid: caltab Distance constraints: -2.99 A: 611 29.0% 3.00-3.99 A: 1338 63.6% 4.00-4.99 A: 132 6.3% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2105 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 351 of 5196 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 184 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, 184 upper limits, 290 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 76 41.3% 4.00-4.99 A: 107 58.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 184 100.0% - candid: distance delete 290 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 910 upper limits, 1224 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 2105 upper limits, 2599 assignments. - candid: distance unique 828 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 184 upper limits, 290 assignments. - candid: distance unique 48 duplicate distance constraints deleted. - candid: distance multiple 627 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1696 upper limits, 2420 assignments. - candid: caltab Distance constraints: -2.99 A: 284 16.7% 3.00-3.99 A: 1037 61.1% 4.00-4.99 A: 365 21.5% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1696 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, 1696 upper limits, 2420 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 42587). Structure annealed in 44 s, f = 57.8407. Structure annealed in 44 s, f = 57.6069. Structure annealed in 43 s, f = 52.5392. Structure annealed in 43 s, f = 55.1464. Structure annealed in 43 s, f = 58.3454. Structure annealed in 43 s, f = 57.0721. Structure annealed in 43 s, f = 58.7403. Structure annealed in 43 s, f = 77.0969. Structure annealed in 43 s, f = 52.6534. Structure annealed in 43 s, f = 57.6640. Structure annealed in 43 s, f = 65.0653. Structure annealed in 43 s, f = 63.8505. Structure annealed in 43 s, f = 80.9014. Structure annealed in 43 s, f = 57.3018. Structure annealed in 43 s, f = 63.0767. Structure annealed in 44 s, f = 84.9507. Structure annealed in 43 s, f = 55.8299. Structure annealed in 43 s, f = 61.5110. Structure annealed in 43 s, f = 55.5200. Structure annealed in 43 s, f = 85.4743. Structure annealed in 43 s, f = 61.0601. Structure annealed in 43 s, f = 57.7908. Structure annealed in 43 s, f = 56.6792. Structure annealed in 43 s, f = 54.3487. Structure annealed in 43 s, f = 58.1292. Structure annealed in 43 s, f = 67.1120. Structure annealed in 43 s, f = 60.1084. Structure annealed in 43 s, f = 57.0265. Structure annealed in 43 s, f = 84.2338. Structure annealed in 44 s, f = 58.7268. Structure annealed in 43 s, f = 56.6504. Structure annealed in 43 s, f = 60.6657. Structure annealed in 43 s, f = 51.2912. Structure annealed in 43 s, f = 57.0426. Structure annealed in 43 s, f = 59.1405. Structure annealed in 43 s, f = 62.9643. Structure annealed in 43 s, f = 55.8739. Structure annealed in 43 s, f = 65.3703. Structure annealed in 43 s, f = 58.2634. Structure annealed in 43 s, f = 55.8256. Structure annealed in 43 s, f = 73.7173. Structure annealed in 43 s, f = 54.4777. Structure annealed in 43 s, f = 58.1755. Structure annealed in 43 s, f = 55.6742. Structure annealed in 43 s, f = 53.8862. Structure annealed in 43 s, f = 72.7941. Structure annealed in 43 s, f = 70.6851. Structure annealed in 43 s, f = 59.4750. Structure annealed in 43 s, f = 56.4579. Structure annealed in 43 s, f = 51.3422. Structure annealed in 43 s, f = 59.1436. Structure annealed in 43 s, f = 61.8974. Structure annealed in 43 s, f = 53.4978. Structure annealed in 43 s, f = 53.8546. Structure annealed in 43 s, f = 61.1166. Structure annealed in 43 s, f = 67.3440. Structure annealed in 43 s, f = 57.5252. Structure annealed in 43 s, f = 51.1101. Structure annealed in 43 s, f = 58.6113. Structure annealed in 43 s, f = 76.2862. Structure annealed in 43 s, f = 58.6683. Structure annealed in 43 s, f = 56.7410. Structure annealed in 43 s, f = 65.0305. Structure annealed in 43 s, f = 83.5277. Structure annealed in 43 s, f = 56.0687. Structure annealed in 43 s, f = 53.4338. Structure annealed in 43 s, f = 76.3088. Structure annealed in 42 s, f = 53.4350. Structure annealed in 43 s, f = 54.7696. Structure annealed in 43 s, f = 56.6283. Structure annealed in 43 s, f = 59.1020. Structure annealed in 43 s, f = 81.9099. Structure annealed in 43 s, f = 79.0247. Structure annealed in 43 s, f = 62.5273. Structure annealed in 43 s, f = 145.437. Structure annealed in 44 s, f = 58.3298. Structure annealed in 43 s, f = 61.8471. Structure annealed in 43 s, f = 61.4888. Structure annealed in 43 s, f = 69.2960. Structure annealed in 43 s, f = 61.8422. Structure annealed in 43 s, f = 58.8075. Structure annealed in 43 s, f = 59.1161. Structure annealed in 42 s, f = 55.9697. Structure annealed in 43 s, f = 63.8057. Structure annealed in 43 s, f = 60.5300. Structure annealed in 43 s, f = 57.9978. Structure annealed in 43 s, f = 50.4623. Structure annealed in 43 s, f = 62.1768. Structure annealed in 43 s, f = 63.9983. Structure annealed in 43 s, f = 58.7631. Structure annealed in 43 s, f = 64.7759. Structure annealed in 43 s, f = 59.1679. Structure annealed in 43 s, f = 69.4749. Structure annealed in 43 s, f = 59.3284. Structure annealed in 43 s, f = 58.0373. Structure annealed in 43 s, f = 52.1490. Structure annealed in 43 s, f = 53.0189. Structure annealed in 43 s, f = 53.1811. Structure annealed in 43 s, f = 53.9355. Structure annealed in 41 s, f = 57.1232. 100 structures finished in 2156 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 50.46 23 82.7 1.42 24 28.2 0.32 32 422.7 35.00 2 51.14 29 77.6 1.10 21 28.7 0.47 29 421.5 38.48 3 51.29 27 79.5 1.34 28 30.1 0.39 29 389.4 35.44 4 51.34 30 81.1 1.29 33 29.3 0.45 30 409.4 34.40 5 52.15 24 77.5 1.45 26 28.0 0.72 25 394.6 37.09 6 52.54 29 81.3 1.21 30 27.7 0.42 31 407.3 33.31 7 52.65 26 81.6 1.44 30 28.9 0.48 26 392.5 28.83 8 53.02 28 81.7 1.36 35 29.4 0.47 28 426.1 37.55 9 53.18 26 82.8 1.43 29 30.2 0.62 23 401.1 29.10 10 53.43 31 82.1 1.15 27 28.8 0.51 27 401.3 28.99 11 53.43 24 83.1 1.32 32 31.2 0.47 26 413.4 30.95 12 53.50 30 81.7 1.16 33 31.6 0.53 24 380.1 30.46 13 53.85 32 81.2 1.29 29 28.9 0.39 27 428.1 37.88 14 53.89 28 82.1 1.29 28 29.2 0.38 31 436.1 35.39 15 53.94 27 83.0 1.32 22 27.0 0.53 31 451.6 35.06 16 54.35 30 82.3 1.32 27 30.0 0.61 28 431.8 30.17 17 54.48 25 82.2 1.30 23 29.1 0.49 24 415.0 35.59 18 54.77 29 88.2 1.22 25 29.9 0.38 30 402.7 34.10 19 55.15 22 82.8 1.65 36 35.4 0.70 28 426.9 35.52 20 55.52 30 86.9 1.21 28 28.9 0.41 29 422.4 28.80 Ave 53.20 28 82.1 1.31 28 29.5 0.49 28 413.7 33.60 +/- 1.36 3 2.4 0.12 4 1.7 0.10 3 17.4 3.20 Min 50.46 22 77.5 1.10 21 27.0 0.32 23 380.1 28.80 Max 55.52 32 88.2 1.65 36 35.4 0.72 32 451.6 38.48 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, 1696 upper limits, 2420 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.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 : 692 with multiple volume contributions : 280 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 44 with assignment : 1059 with unique assignment : 790 with multiple assignment : 269 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 : 930 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1796 with multiple volume contributions : 435 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 89 with assignment : 2611 with unique assignment : 2087 with multiple assignment : 524 with reference assignment : 1605 with identical reference assignment : 1285 with compatible reference assignment : 312 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1006 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 QD PHE 60 2.5 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 : 128 with multiple volume contributions : 76 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 156 with multiple assignment : 71 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, 1415 of 5103 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.91E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3366 of 5103 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.16E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 322 of 5103 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.36E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5103 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1402 of 5043 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.42E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 910 upper limits added, 7/0 at lower/upper bound, average 3.65 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 910 upper limits, 1187 assignments. - candid: caltab Distance constraints: -2.99 A: 87 9.6% 3.00-3.99 A: 563 61.9% 4.00-4.99 A: 259 28.5% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 910 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3328 of 5043 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.00E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2075 upper limits added, 133/9 at lower/upper bound, average 3.22 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 2075 upper limits, 2491 assignments. - candid: caltab Distance constraints: -2.99 A: 725 34.9% 3.00-3.99 A: 1240 59.8% 4.00-4.99 A: 87 4.2% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2075 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 313 of 5043 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.51E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 3.72 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 176 upper limits, 244 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.8% 3.00-3.99 A: 126 71.6% 4.00-4.99 A: 45 25.6% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 244 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 910 upper limits, 1187 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 2075 upper limits, 2491 assignments. - candid: distance unique 858 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 176 upper limits, 244 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance multiple 593 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1659 upper limits, 2222 assignments. - candid: caltab Distance constraints: -2.99 A: 366 22.1% 3.00-3.99 A: 1016 61.2% 4.00-4.99 A: 268 16.2% 5.00-5.99 A: 9 0.5% 6.00- A: 0 0.0% All: 1659 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, 1659 upper limits, 2222 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 42587). Structure annealed in 42 s, f = 35.8339. Structure annealed in 42 s, f = 44.4817. Structure annealed in 42 s, f = 44.0921. Structure annealed in 41 s, f = 37.0365. Structure annealed in 41 s, f = 40.7317. Structure annealed in 42 s, f = 39.0692. Structure annealed in 42 s, f = 41.4399. Structure annealed in 42 s, f = 35.7596. Structure annealed in 42 s, f = 66.0402. Structure annealed in 42 s, f = 40.9047. Structure annealed in 42 s, f = 59.5870. Structure annealed in 42 s, f = 39.8276. Structure annealed in 41 s, f = 33.6368. Structure annealed in 42 s, f = 41.8755. Structure annealed in 42 s, f = 41.7292. Structure annealed in 41 s, f = 35.0428. Structure annealed in 42 s, f = 39.9123. Structure annealed in 42 s, f = 49.2858. Structure annealed in 42 s, f = 40.6446. Structure annealed in 42 s, f = 85.9402. Structure annealed in 42 s, f = 40.3976. Structure annealed in 42 s, f = 53.2774. Structure annealed in 42 s, f = 47.1968. Structure annealed in 42 s, f = 47.1634. Structure annealed in 42 s, f = 46.8546. Structure annealed in 42 s, f = 50.7944. Structure annealed in 42 s, f = 44.1311. Structure annealed in 41 s, f = 42.2310. Structure annealed in 42 s, f = 40.1948. Structure annealed in 42 s, f = 46.6318. Structure annealed in 42 s, f = 42.2424. Structure annealed in 42 s, f = 46.7004. Structure annealed in 42 s, f = 38.3462. Structure annealed in 42 s, f = 48.4752. Structure annealed in 42 s, f = 49.7875. Structure annealed in 42 s, f = 44.7156. Structure annealed in 42 s, f = 50.1418. Structure annealed in 42 s, f = 55.2243. Structure annealed in 42 s, f = 48.2268. Structure annealed in 42 s, f = 54.3006. Structure annealed in 42 s, f = 45.9969. Structure annealed in 41 s, f = 40.0001. Structure annealed in 42 s, f = 36.9509. Structure annealed in 42 s, f = 40.1741. Structure annealed in 42 s, f = 46.9279. Structure annealed in 42 s, f = 43.1254. Structure annealed in 42 s, f = 59.5020. Structure annealed in 42 s, f = 55.8126. Structure annealed in 42 s, f = 44.9711. Structure annealed in 42 s, f = 39.9094. Structure annealed in 42 s, f = 41.2772. Structure annealed in 42 s, f = 40.6555. Structure annealed in 42 s, f = 45.2803. Structure annealed in 42 s, f = 38.6655. Structure annealed in 41 s, f = 44.9022. Structure annealed in 42 s, f = 36.1296. Structure annealed in 42 s, f = 41.8410. Structure annealed in 42 s, f = 35.6490. Structure annealed in 42 s, f = 37.6617. Structure annealed in 42 s, f = 40.8275. Structure annealed in 41 s, f = 43.5801. Structure annealed in 42 s, f = 38.4090. Structure annealed in 42 s, f = 37.4923. Structure annealed in 42 s, f = 42.5934. Structure annealed in 42 s, f = 83.8756. Structure annealed in 43 s, f = 37.7996. Structure annealed in 42 s, f = 37.4239. Structure annealed in 42 s, f = 35.3373. Structure annealed in 42 s, f = 54.4357. Structure annealed in 42 s, f = 41.5755. Structure annealed in 42 s, f = 61.7232. Structure annealed in 41 s, f = 43.9534. Structure annealed in 42 s, f = 37.2902. Structure annealed in 41 s, f = 49.2016. Structure annealed in 42 s, f = 38.3308. Structure annealed in 42 s, f = 42.4646. Structure annealed in 42 s, f = 42.6472. Structure annealed in 42 s, f = 34.7869. Structure annealed in 42 s, f = 43.2224. Structure annealed in 42 s, f = 53.5351. Structure annealed in 42 s, f = 43.3332. Structure annealed in 42 s, f = 37.1806. Structure annealed in 42 s, f = 39.8579. Structure annealed in 42 s, f = 39.6834. Structure annealed in 41 s, f = 34.9128. Structure annealed in 42 s, f = 39.6945. Structure annealed in 42 s, f = 56.2643. Structure annealed in 42 s, f = 38.1022. Structure annealed in 42 s, f = 63.0350. Structure annealed in 41 s, f = 34.0675. Structure annealed in 41 s, f = 38.9040. Structure annealed in 40 s, f = 58.2036. Structure annealed in 38 s, f = 43.3611. Structure annealed in 39 s, f = 32.9161. Structure annealed in 41 s, f = 41.9457. Structure annealed in 40 s, f = 39.0715. Structure annealed in 42 s, f = 48.0572. Structure annealed in 42 s, f = 49.2125. Structure annealed in 39 s, f = 38.0532. Structure annealed in 38 s, f = 38.8625. 100 structures finished in 2127 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 32.92 75 70.7 0.89 13 22.1 0.41 15 257.0 31.75 2 33.64 78 69.3 1.36 11 20.4 0.32 15 295.2 31.31 3 34.07 70 66.9 0.92 17 22.0 0.33 18 289.9 33.56 4 34.79 73 68.8 1.01 10 21.3 0.34 19 311.7 32.81 5 34.91 80 72.1 0.82 17 22.4 0.33 17 272.5 28.62 6 35.04 82 71.4 0.94 12 19.1 0.39 13 276.3 36.82 7 35.34 79 73.3 0.97 15 23.7 0.35 16 312.1 32.90 8 35.65 73 72.1 0.93 19 24.8 0.35 13 282.8 28.64 9 35.76 83 68.8 1.04 15 21.6 0.41 12 258.9 32.56 10 35.83 78 71.6 0.78 12 24.1 0.39 20 310.6 27.69 11 36.13 83 71.8 1.00 16 23.1 0.38 15 289.4 36.77 12 36.95 76 72.0 0.94 19 24.6 0.31 16 315.9 32.59 13 37.04 83 71.6 0.93 14 21.9 0.35 13 266.8 31.19 14 37.18 77 71.7 0.85 19 25.6 0.34 22 329.4 27.29 15 37.29 88 73.0 0.97 16 23.2 0.39 15 274.7 29.68 16 37.42 83 72.6 0.95 16 23.3 0.38 15 317.2 32.10 17 37.49 88 73.8 0.89 12 20.5 0.37 19 357.3 36.73 18 37.66 86 74.1 0.92 22 27.2 0.39 13 268.1 26.91 19 37.80 86 76.0 0.93 19 23.2 0.45 16 297.1 30.93 20 38.05 82 75.0 0.99 20 24.0 0.36 15 297.1 32.83 Ave 36.05 80 71.8 0.95 16 22.9 0.37 16 294.0 31.68 +/- 1.46 5 2.1 0.11 3 1.9 0.03 3 25.0 2.91 Min 32.92 70 66.9 0.78 10 19.1 0.31 12 257.0 26.91 Max 38.05 88 76.0 1.36 22 27.2 0.45 22 357.3 36.82 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, 1659 upper limits, 2222 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.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 : 739 with multiple volume contributions : 233 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 44 with assignment : 1059 with unique assignment : 833 with multiple assignment : 226 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 : 930 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1852 with multiple volume contributions : 379 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 88 with assignment : 2612 with unique assignment : 2136 with multiple assignment : 476 with reference assignment : 1605 with identical reference assignment : 1299 with compatible reference assignment : 297 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 1007 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 HN LYS+ 65 3.0 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 : 146 with multiple volume contributions : 58 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 19 with assignment : 225 with unique assignment : 172 with multiple assignment : 53 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 : 193 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1359 of 4943 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.07E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3282 of 4943 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.70E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 302 of 4943 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.62E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4943 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1347 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.27E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 903 upper limits added, 4/1 at lower/upper bound, average 3.72 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 903 upper limits, 1125 assignments. - candid: caltab Distance constraints: -2.99 A: 67 7.4% 3.00-3.99 A: 538 59.6% 4.00-4.99 A: 297 32.9% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 903 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3246 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.46E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2056 upper limits added, 97/18 at lower/upper bound, average 3.33 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 2056 upper limits, 2390 assignments. - candid: caltab Distance constraints: -2.99 A: 578 28.1% 3.00-3.99 A: 1302 63.3% 4.00-4.99 A: 151 7.3% 5.00-5.99 A: 25 1.2% 6.00- A: 0 0.0% All: 2056 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 287 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.85E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 3.78 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 176 upper limits, 218 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.8% 3.00-3.99 A: 113 64.2% 4.00-4.99 A: 58 33.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 218 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 903 upper limits, 1125 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 2056 upper limits, 2390 assignments. - candid: distance unique 870 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 176 upper limits, 218 assignments. - candid: distance unique 57 duplicate distance constraints deleted. - candid: distance multiple 627 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1581 upper limits, 2007 assignments. - candid: caltab Distance constraints: -2.99 A: 256 16.2% 3.00-3.99 A: 985 62.3% 4.00-4.99 A: 332 21.0% 5.00-5.99 A: 8 0.5% 6.00- A: 0 0.0% All: 1581 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 1581 upper limits, 2007 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 42587). Structure annealed in 32 s, f = 15.0622. Structure annealed in 32 s, f = 15.6157. Structure annealed in 32 s, f = 24.1478. Structure annealed in 32 s, f = 14.5212. Structure annealed in 32 s, f = 19.2968. Structure annealed in 32 s, f = 15.0120. Structure annealed in 32 s, f = 21.1413. Structure annealed in 32 s, f = 30.3685. Structure annealed in 32 s, f = 10.8858. Structure annealed in 32 s, f = 17.0678. Structure annealed in 32 s, f = 20.3344. Structure annealed in 32 s, f = 16.1930. Structure annealed in 32 s, f = 11.9176. Structure annealed in 32 s, f = 17.5402. Structure annealed in 32 s, f = 26.3211. Structure annealed in 32 s, f = 13.7580. Structure annealed in 32 s, f = 15.6551. Structure annealed in 32 s, f = 16.5850. Structure annealed in 32 s, f = 24.6116. Structure annealed in 32 s, f = 16.0871. Structure annealed in 32 s, f = 27.0597. Structure annealed in 32 s, f = 18.1836. Structure annealed in 32 s, f = 12.7550. Structure annealed in 32 s, f = 16.4190. Structure annealed in 32 s, f = 13.0708. Structure annealed in 32 s, f = 12.3597. Structure annealed in 32 s, f = 21.7943. Structure annealed in 31 s, f = 18.3184. Structure annealed in 32 s, f = 30.8018. Structure annealed in 32 s, f = 19.8962. Structure annealed in 32 s, f = 19.8410. Structure annealed in 32 s, f = 13.6751. Structure annealed in 32 s, f = 13.6968. Structure annealed in 32 s, f = 30.1495. Structure annealed in 32 s, f = 14.7211. Structure annealed in 32 s, f = 15.2066. Structure annealed in 32 s, f = 14.8364. Structure annealed in 32 s, f = 21.5948. Structure annealed in 32 s, f = 27.3669. Structure annealed in 32 s, f = 13.1659. Structure annealed in 32 s, f = 16.9803. Structure annealed in 32 s, f = 38.2277. Structure annealed in 32 s, f = 14.2786. Structure annealed in 32 s, f = 13.2731. Structure annealed in 32 s, f = 10.2084. Structure annealed in 32 s, f = 19.2065. Structure annealed in 32 s, f = 14.6954. Structure annealed in 32 s, f = 15.4935. Structure annealed in 32 s, f = 33.0960. Structure annealed in 32 s, f = 14.6461. Structure annealed in 32 s, f = 18.3455. Structure annealed in 32 s, f = 13.0432. Structure annealed in 32 s, f = 18.4698. Structure annealed in 32 s, f = 27.7874. Structure annealed in 32 s, f = 24.1304. Structure annealed in 32 s, f = 13.8889. Structure annealed in 32 s, f = 77.0638. Structure annealed in 32 s, f = 18.0120. Structure annealed in 32 s, f = 25.3576. Structure annealed in 32 s, f = 32.7600. Structure annealed in 32 s, f = 13.5551. Structure annealed in 32 s, f = 21.9526. Structure annealed in 32 s, f = 13.7157. Structure annealed in 32 s, f = 24.0881. Structure annealed in 32 s, f = 15.1057. Structure annealed in 32 s, f = 14.6840. Structure annealed in 32 s, f = 13.6849. Structure annealed in 32 s, f = 15.7472. Structure annealed in 32 s, f = 24.5712. Structure annealed in 32 s, f = 15.1352. Structure annealed in 32 s, f = 14.4991. Structure annealed in 32 s, f = 19.1121. Structure annealed in 32 s, f = 14.6897. Structure annealed in 32 s, f = 22.1443. Structure annealed in 32 s, f = 14.0649. Structure annealed in 32 s, f = 12.0559. Structure annealed in 32 s, f = 10.0937. Structure annealed in 32 s, f = 21.3598. Structure annealed in 32 s, f = 13.9618. Structure annealed in 32 s, f = 13.1356. Structure annealed in 35 s, f = 29.7842. Structure annealed in 36 s, f = 19.3569. Structure annealed in 40 s, f = 15.8006. Structure annealed in 40 s, f = 10.8429. Structure annealed in 40 s, f = 18.8662. Structure annealed in 40 s, f = 20.5040. Structure annealed in 40 s, f = 10.2443. Structure annealed in 40 s, f = 17.9513. Structure annealed in 40 s, f = 15.3556. Structure annealed in 41 s, f = 10.6215. Structure annealed in 40 s, f = 17.1556. Structure annealed in 39 s, f = 12.9976. Structure annealed in 40 s, f = 14.8400. Structure annealed in 39 s, f = 17.3168. Structure annealed in 39 s, f = 12.8526. Structure annealed in 40 s, f = 56.0393. Structure annealed in 40 s, f = 17.2714. Structure annealed in 40 s, f = 12.1923. Structure annealed in 40 s, f = 13.8087. Structure annealed in 39 s, f = 20.9072. 100 structures finished in 2975 s (29 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 10.09 108 27.3 0.49 2 10.5 0.26 7 185.0 27.46 2 10.21 110 26.9 0.60 3 10.1 0.25 7 197.9 27.74 3 10.24 110 27.7 0.57 2 10.3 0.24 7 185.6 26.52 4 10.62 114 29.2 0.50 3 11.9 0.23 7 190.8 27.29 5 10.84 110 28.0 0.56 4 11.2 0.24 8 216.8 27.61 6 10.89 108 28.9 0.54 2 9.9 0.22 8 200.7 30.71 7 11.92 115 29.5 0.76 4 9.8 0.31 9 220.1 26.79 8 12.06 119 31.7 0.52 3 12.0 0.26 11 227.8 26.72 9 12.19 103 27.1 0.61 3 10.1 0.26 7 227.7 35.95 10 12.36 118 29.2 0.51 5 11.5 0.29 7 210.7 36.54 11 12.76 110 27.7 0.54 4 11.0 0.29 10 215.2 36.28 12 12.85 119 33.1 0.73 3 12.1 0.28 7 208.6 26.50 13 13.00 130 33.2 0.72 6 12.2 0.28 9 210.5 28.05 14 13.04 126 31.8 0.67 4 13.0 0.29 8 212.6 27.17 15 13.07 126 31.5 0.69 4 9.9 0.32 9 210.0 35.23 16 13.14 119 30.5 0.77 3 10.4 0.26 9 216.4 37.62 17 13.17 118 28.5 0.52 7 13.1 0.29 11 234.5 37.62 18 13.27 115 30.3 0.56 3 12.1 0.27 7 199.5 35.91 19 13.56 122 31.9 0.69 5 10.5 0.29 10 214.0 35.63 20 13.68 126 33.0 0.74 2 13.2 0.23 11 256.3 29.19 Ave 12.15 116 29.8 0.62 4 11.2 0.27 8 212.0 31.13 +/- 1.19 7 2.1 0.09 1 1.1 0.03 1 16.5 4.39 Min 10.09 103 26.9 0.49 2 9.8 0.22 7 185.0 26.50 Max 13.68 130 33.2 0.77 7 13.2 0.32 11 256.3 37.62 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 1581 upper limits, 2007 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.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 : 789 with multiple volume contributions : 183 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 46 with assignment : 1057 with unique assignment : 880 with multiple assignment : 177 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 928 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1932 with multiple volume contributions : 299 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 91 with assignment : 2609 with unique assignment : 2211 with multiple assignment : 398 with reference assignment : 1605 with identical reference assignment : 1331 with compatible reference assignment : 265 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 1004 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.9 QD1 LEU 40 2.9 QD2 LEU 40 3.0 QG2 VAL 41 3.0 QD PHE 59 3.6 HN LYS+ 65 3.0 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 : 165 with multiple volume contributions : 39 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 19 with assignment : 225 with unique assignment : 188 with multiple assignment : 37 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 : 193 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1298 of 4766 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3185 of 4766 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.35E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 283 of 4766 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.77E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4766 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1285 of 4720 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.72E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 901 upper limits added, 0/1 at lower/upper bound, average 3.91 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 901 upper limits, 1061 assignments. - candid: caltab Distance constraints: -2.99 A: 27 3.0% 3.00-3.99 A: 481 53.4% 4.00-4.99 A: 387 43.0% 5.00-5.99 A: 5 0.6% 6.00- A: 0 0.0% All: 901 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3163 of 4720 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.38E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2059 upper limits added, 57/22 at lower/upper bound, average 3.50 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 2059 upper limits, 2310 assignments. - candid: caltab Distance constraints: -2.99 A: 384 18.6% 3.00-3.99 A: 1310 63.6% 4.00-4.99 A: 326 15.8% 5.00-5.99 A: 39 1.9% 6.00- A: 0 0.0% All: 2059 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 272 of 4720 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.13E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 178 upper limits added, 0/0 at lower/upper bound, average 3.97 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 178 upper limits, 205 assignments. - candid: caltab Distance constraints: -2.99 A: 2 1.1% 3.00-3.99 A: 87 48.9% 4.00-4.99 A: 89 50.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 178 100.0% - candid: distance delete 205 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 901 upper limits, 1061 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 2059 upper limits, 2310 assignments. - candid: distance unique 928 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 178 upper limits, 205 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: distance multiple 675 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1472 upper limits, 1763 assignments. - candid: caltab Distance constraints: -2.99 A: 129 8.8% 3.00-3.99 A: 846 57.5% 4.00-4.99 A: 481 32.7% 5.00-5.99 A: 16 1.1% 6.00- A: 0 0.0% All: 1472 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, 1472 upper limits, 1763 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 42587). Structure annealed in 39 s, f = 6.91036. Structure annealed in 39 s, f = 8.97927. Structure annealed in 39 s, f = 15.9097. Structure annealed in 38 s, f = 9.40887. Structure annealed in 36 s, f = 8.59916. Structure annealed in 38 s, f = 10.6043. Structure annealed in 33 s, f = 13.7444. Structure annealed in 32 s, f = 6.45527. Structure annealed in 38 s, f = 14.4784. Structure annealed in 38 s, f = 6.65199. Structure annealed in 36 s, f = 8.26152. Structure annealed in 34 s, f = 4.78316. Structure annealed in 30 s, f = 6.40090. Structure annealed in 31 s, f = 6.13000. Structure annealed in 30 s, f = 8.94725. Structure annealed in 31 s, f = 7.37061. Structure annealed in 30 s, f = 8.30376. Structure annealed in 31 s, f = 6.14921. Structure annealed in 35 s, f = 4.67358. Structure annealed in 35 s, f = 8.41176. Structure annealed in 34 s, f = 7.24947. Structure annealed in 37 s, f = 4.96285. Structure annealed in 34 s, f = 6.90110. Structure annealed in 30 s, f = 6.20368. Structure annealed in 31 s, f = 7.12506. Structure annealed in 31 s, f = 7.92495. Structure annealed in 30 s, f = 11.4757. Structure annealed in 35 s, f = 8.28073. Structure annealed in 34 s, f = 5.04423. Structure annealed in 30 s, f = 6.85630. Structure annealed in 31 s, f = 7.48161. Structure annealed in 30 s, f = 8.49495. Structure annealed in 31 s, f = 42.1872. Structure annealed in 30 s, f = 7.26586. Structure annealed in 31 s, f = 8.58031. Structure annealed in 30 s, f = 6.30872. Structure annealed in 31 s, f = 5.20480. Structure annealed in 31 s, f = 8.84343. Structure annealed in 31 s, f = 7.34815. Structure annealed in 31 s, f = 8.22812. Structure annealed in 30 s, f = 7.16799. Structure annealed in 31 s, f = 4.09340. Structure annealed in 32 s, f = 7.68564. Structure annealed in 35 s, f = 7.73052. Structure annealed in 38 s, f = 7.06223. Structure annealed in 37 s, f = 3.89534. Structure annealed in 36 s, f = 8.66389. Structure annealed in 37 s, f = 9.19458. Structure annealed in 36 s, f = 9.05389. Structure annealed in 35 s, f = 12.0271. Structure annealed in 37 s, f = 14.4407. Structure annealed in 39 s, f = 8.43931. Structure annealed in 38 s, f = 7.66509. Structure annealed in 38 s, f = 6.22770. Structure annealed in 38 s, f = 8.49221. Structure annealed in 38 s, f = 6.08375. Structure annealed in 36 s, f = 5.78129. Structure annealed in 34 s, f = 8.35405. Structure annealed in 35 s, f = 7.72918. Structure annealed in 37 s, f = 6.95445. Structure annealed in 34 s, f = 28.2358. Structure annealed in 34 s, f = 7.04299. Structure annealed in 33 s, f = 8.19820. Structure annealed in 34 s, f = 6.61651. Structure annealed in 36 s, f = 7.30783. Structure annealed in 35 s, f = 7.78958. Structure annealed in 35 s, f = 10.2009. Structure annealed in 36 s, f = 5.67725. Structure annealed in 34 s, f = 4.96233. Structure annealed in 31 s, f = 6.34701. Structure annealed in 31 s, f = 8.08376. Structure annealed in 31 s, f = 39.7345. Structure annealed in 30 s, f = 6.87145. Structure annealed in 30 s, f = 7.57161. Structure annealed in 31 s, f = 6.91098. Structure annealed in 31 s, f = 5.43009. Structure annealed in 31 s, f = 6.82906. Structure annealed in 30 s, f = 5.24337. Structure annealed in 30 s, f = 6.64959. Structure annealed in 31 s, f = 8.50493. Structure annealed in 31 s, f = 12.8794. Structure annealed in 31 s, f = 6.37866. Structure annealed in 31 s, f = 6.33903. Structure annealed in 31 s, f = 7.92182. Structure annealed in 31 s, f = 7.34565. Structure annealed in 30 s, f = 6.75725. Structure annealed in 30 s, f = 6.06232. Structure annealed in 30 s, f = 13.3244. Structure annealed in 31 s, f = 13.2985. Structure annealed in 31 s, f = 4.95570. Structure annealed in 30 s, f = 15.1600. Structure annealed in 36 s, f = 26.4895. Structure annealed in 36 s, f = 5.54133. Structure annealed in 39 s, f = 6.46456. Structure annealed in 39 s, f = 7.90497. Structure annealed in 39 s, f = 7.38268. Structure annealed in 38 s, f = 6.67899. Structure annealed in 39 s, f = 15.4866. Structure annealed in 39 s, f = 9.36135. Structure annealed in 30 s, f = 7.94149. 100 structures finished in 2626 s (26 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 3.90 31 9.4 0.34 0 5.0 0.19 4 134.6 24.42 2 4.09 33 10.4 0.45 2 4.7 0.23 4 134.7 23.96 3 4.67 43 12.4 0.43 0 4.7 0.17 4 118.6 25.96 4 4.78 40 11.2 0.44 3 6.3 0.25 5 141.6 24.83 5 4.96 48 13.3 0.43 0 5.8 0.14 4 141.6 24.73 6 4.96 34 11.2 0.69 2 4.8 0.26 5 141.6 23.88 7 4.96 39 11.8 0.44 1 6.6 0.21 6 153.5 24.23 8 5.04 42 11.4 0.53 2 6.3 0.21 5 146.8 25.22 9 5.20 43 12.8 0.42 2 6.1 0.22 5 168.9 25.15 10 5.24 48 13.0 0.53 0 6.0 0.19 5 150.1 26.71 11 5.43 47 13.1 0.36 0 6.7 0.20 6 160.4 24.93 12 5.54 47 13.3 0.41 2 6.1 0.29 6 168.4 24.99 13 5.68 31 9.8 0.48 0 4.8 0.19 3 126.0 31.83 14 5.78 37 10.5 0.43 0 4.9 0.19 5 137.2 32.62 15 6.06 40 11.4 0.50 1 5.3 0.31 3 131.7 30.77 16 6.08 43 11.5 0.65 3 6.6 0.29 3 147.8 28.20 17 6.13 38 11.4 0.48 0 5.5 0.19 4 139.9 32.62 18 6.15 51 14.5 0.52 2 7.9 0.22 4 164.4 24.61 19 6.20 38 11.7 0.49 2 5.6 0.21 5 149.8 32.14 20 6.23 47 13.9 0.77 4 8.0 0.29 4 154.3 24.31 Ave 5.36 41 11.9 0.49 1 5.9 0.22 5 145.6 26.80 +/- 0.68 6 1.3 0.10 1 1.0 0.04 1 13.3 3.16 Min 3.90 31 9.4 0.34 0 4.7 0.14 3 118.6 23.88 Max 6.23 51 14.5 0.77 4 8.0 0.31 6 168.9 32.62 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, 1472 upper limits, 1763 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.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.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.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 : 967 with multiple volume contributions : 0 eliminated by violation filter : 5 Peaks: selected : 1103 without assignment : 61 with assignment : 1042 with unique assignment : 1042 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 : 913 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 2.5 Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 2224 with multiple volume contributions : 0 eliminated by violation filter : 7 Peaks: selected : 2700 without assignment : 107 with assignment : 2593 with unique assignment : 2593 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1575 with compatible reference assignment : 0 with incompatible reference assignment : 30 with additional reference assignment : 0 with additional assignment : 988 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.8 QB LYS+ 33 2.6 QD2 LEU 40 4.3 QG2 VAL 41 3.0 HN LYS+ 65 3.0 QG1 VAL 107 2.7 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 : 21 with assignment : 223 with unique assignment : 223 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 : 191 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 1.25E+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 4.75E+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 3.07E+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, 1009 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" 880 upper limits added, 0/1 at lower/upper bound, average 3.96 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 880 upper limits, 880 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.4% 3.00-3.99 A: 448 50.9% 4.00-4.99 A: 397 45.1% 5.00-5.99 A: 14 1.6% 6.00- A: 0 0.0% All: 880 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2700 of 4047 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 2700 peaks, 2509 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 2700 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.70E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2044 upper limits added, 44/23 at lower/upper bound, average 3.55 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 2044 upper limits, 2044 assignments. - candid: caltab Distance constraints: -2.99 A: 341 16.7% 3.00-3.99 A: 1275 62.4% 4.00-4.99 A: 382 18.7% 5.00-5.99 A: 46 2.3% 6.00- A: 0 0.0% All: 2044 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, 209 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 5.71E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 0/0 at lower/upper bound, average 4.04 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 177 upper limits, 177 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 74 41.8% 4.00-4.99 A: 102 57.6% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 177 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 880 upper limits, 880 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 2044 upper limits, 2044 assignments. - candid: distance unique 1065 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 177 upper limits, 177 assignments. - candid: distance unique 74 duplicate distance constraints deleted. - candid: distance multiple 611 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1351 upper limits, 1351 assignments. - candid: caltab Distance constraints: -2.99 A: 105 7.8% 3.00-3.99 A: 740 54.8% 4.00-4.99 A: 484 35.8% 5.00-5.99 A: 22 1.6% 6.00- A: 0 0.0% All: 1351 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, 1351 upper limits, 1351 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 42587). Structure annealed in 36 s, f = 8.46169. Structure annealed in 36 s, f = 8.09256. Structure annealed in 36 s, f = 7.47571. Structure annealed in 37 s, f = 5.86752. Structure annealed in 36 s, f = 25.9289. Structure annealed in 36 s, f = 8.77677. Structure annealed in 36 s, f = 9.92075. Structure annealed in 36 s, f = 6.60210. Structure annealed in 36 s, f = 5.83696. Structure annealed in 36 s, f = 6.86269. Structure annealed in 35 s, f = 6.38286. Structure annealed in 36 s, f = 12.8885. Structure annealed in 36 s, f = 21.3904. Structure annealed in 36 s, f = 5.27522. Structure annealed in 36 s, f = 6.40553. Structure annealed in 36 s, f = 16.5955. Structure annealed in 36 s, f = 57.2089. Structure annealed in 36 s, f = 7.62684. Structure annealed in 36 s, f = 7.92154. Structure annealed in 36 s, f = 7.44615. Structure annealed in 36 s, f = 7.94023. Structure annealed in 36 s, f = 5.94732. Structure annealed in 37 s, f = 23.0897. Structure annealed in 37 s, f = 9.77701. Structure annealed in 36 s, f = 9.74963. Structure annealed in 36 s, f = 4.86972. Structure annealed in 36 s, f = 8.64441. Structure annealed in 36 s, f = 7.64024. Structure annealed in 37 s, f = 5.91927. Structure annealed in 36 s, f = 7.99813. Structure annealed in 36 s, f = 8.84529. Structure annealed in 36 s, f = 4.38728. Structure annealed in 36 s, f = 18.6316. Structure annealed in 36 s, f = 6.75454. Structure annealed in 36 s, f = 8.26756. Structure annealed in 36 s, f = 46.4583. Structure annealed in 37 s, f = 5.36599. Structure annealed in 37 s, f = 6.62908. Structure annealed in 37 s, f = 6.21328. Structure annealed in 36 s, f = 35.0684. Structure annealed in 36 s, f = 7.48895. Structure annealed in 37 s, f = 8.53857. Structure annealed in 36 s, f = 7.51590. Structure annealed in 36 s, f = 9.11301. Structure annealed in 36 s, f = 9.46671. Structure annealed in 36 s, f = 5.73644. Structure annealed in 36 s, f = 9.06724. Structure annealed in 36 s, f = 19.0730. Structure annealed in 36 s, f = 4.32595. Structure annealed in 36 s, f = 8.57246. Structure annealed in 36 s, f = 4.77791. Structure annealed in 36 s, f = 7.03537. Structure annealed in 37 s, f = 6.54086. Structure annealed in 36 s, f = 4.97088. Structure annealed in 36 s, f = 6.99109. Structure annealed in 36 s, f = 10.0996. Structure annealed in 36 s, f = 5.79143. Structure annealed in 37 s, f = 6.75907. Structure annealed in 36 s, f = 6.42156. Structure annealed in 36 s, f = 6.00373. Structure annealed in 36 s, f = 4.61445. Structure annealed in 36 s, f = 17.1274. Structure annealed in 36 s, f = 5.97272. Structure annealed in 36 s, f = 8.45567. Structure annealed in 37 s, f = 4.23930. Structure annealed in 37 s, f = 12.8290. Structure annealed in 36 s, f = 34.1697. Structure annealed in 36 s, f = 9.31447. Structure annealed in 36 s, f = 5.90747. Structure annealed in 37 s, f = 5.94785. Structure annealed in 37 s, f = 4.33571. Structure annealed in 36 s, f = 5.85193. Structure annealed in 36 s, f = 45.9030. Structure annealed in 37 s, f = 6.16428. Structure annealed in 36 s, f = 6.46839. Structure annealed in 36 s, f = 9.04104. Structure annealed in 36 s, f = 32.0013. Structure annealed in 36 s, f = 4.97612. Structure annealed in 36 s, f = 23.5574. Structure annealed in 37 s, f = 16.1052. Structure annealed in 36 s, f = 7.87939. Structure annealed in 36 s, f = 9.40700. Structure annealed in 36 s, f = 8.62623. Structure annealed in 36 s, f = 7.14213. Structure annealed in 36 s, f = 9.50492. Structure annealed in 36 s, f = 9.31816. Structure annealed in 36 s, f = 6.53378. Structure annealed in 36 s, f = 6.89239. Structure annealed in 37 s, f = 6.06508. Structure annealed in 36 s, f = 14.5195. Structure annealed in 36 s, f = 7.02389. Structure annealed in 36 s, f = 6.98054. Structure annealed in 37 s, f = 8.70260. Structure annealed in 36 s, f = 5.09355. Structure annealed in 36 s, f = 5.49214. Structure annealed in 36 s, f = 6.12116. Structure annealed in 36 s, f = 7.70242. Structure annealed in 36 s, f = 6.91886. Structure annealed in 36 s, f = 8.11279. Structure annealed in 37 s, f = 15.5120. 100 structures finished in 1829 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 4.24 38 11.2 0.34 0 4.8 0.20 5 126.9 23.12 2 4.33 44 12.1 0.31 0 4.8 0.14 5 138.4 22.89 3 4.34 39 11.4 0.47 0 4.6 0.19 4 130.6 23.38 4 4.39 43 11.5 0.38 1 5.0 0.29 4 121.4 23.28 5 4.61 42 11.5 0.41 2 6.6 0.25 5 133.8 23.90 6 4.78 49 12.8 0.35 1 5.6 0.24 4 147.7 23.65 7 4.87 47 13.6 0.40 0 5.9 0.15 6 166.5 23.35 8 4.97 46 13.1 0.56 0 6.0 0.16 5 131.5 23.78 9 4.98 42 12.7 0.46 0 6.7 0.17 5 133.6 23.33 10 5.09 40 12.6 0.55 0 5.6 0.16 6 138.0 23.05 11 5.28 50 14.1 0.55 2 6.2 0.21 4 151.7 24.18 12 5.37 41 13.4 0.60 1 6.4 0.21 4 143.7 23.60 13 5.49 52 13.7 0.40 2 7.0 0.27 6 146.4 22.86 14 5.74 54 14.9 0.57 1 6.7 0.22 4 140.3 23.44 15 5.79 40 11.3 0.54 2 5.8 0.30 3 123.4 27.51 16 5.84 33 10.1 0.44 1 5.0 0.29 5 148.7 31.63 17 5.85 31 10.2 0.45 1 4.5 0.28 3 143.2 31.10 18 5.86 54 14.8 0.61 1 8.2 0.21 4 154.3 23.33 19 5.91 48 15.1 0.54 2 6.6 0.23 4 132.0 24.23 20 5.92 40 13.2 0.70 2 6.2 0.27 6 142.8 23.52 Ave 5.18 44 12.7 0.48 1 5.9 0.22 5 139.7 24.46 +/- 0.59 6 1.5 0.10 1 0.9 0.05 1 10.9 2.49 Min 4.24 31 10.1 0.31 0 4.5 0.14 3 121.4 22.86 Max 5.92 54 15.1 0.70 2 8.2 0.30 6 166.5 31.63 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 23-Jul-2004 02:42:11