08-Jun-2004 21:06:05 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 Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 49 s, f = 141.888. Structure annealed in 62 s, f = 162.553. Structure annealed in 61 s, f = 160.913. Structure annealed in 63 s, f = 129.369. Structure annealed in 64 s, f = 132.894. Structure annealed in 62 s, f = 147.000. Structure annealed in 63 s, f = 185.342. Structure annealed in 63 s, f = 178.652. Structure annealed in 62 s, f = 176.810. Structure annealed in 64 s, f = 146.120. Structure annealed in 64 s, f = 158.705. Structure annealed in 63 s, f = 210.338. Structure annealed in 63 s, f = 169.966. Structure annealed in 64 s, f = 276.436. Structure annealed in 63 s, f = 203.839. Structure annealed in 64 s, f = 167.087. Structure annealed in 63 s, f = 186.408. Structure annealed in 61 s, f = 206.789. Structure annealed in 61 s, f = 175.812. Structure annealed in 63 s, f = 209.416. Structure annealed in 63 s, f = 158.851. Structure annealed in 63 s, f = 157.673. Structure annealed in 63 s, f = 187.890. Structure annealed in 63 s, f = 181.788. Structure annealed in 62 s, f = 156.612. Structure annealed in 49 s, f = 214.117. Structure annealed in 61 s, f = 159.435. Structure annealed in 60 s, f = 160.341. Structure annealed in 61 s, f = 183.081. Structure annealed in 62 s, f = 154.541. Structure annealed in 62 s, f = 110.612. Structure annealed in 62 s, f = 100.300. Structure annealed in 61 s, f = 83.5271. Structure annealed in 63 s, f = 198.997. Structure annealed in 62 s, f = 203.734. Structure annealed in 63 s, f = 203.478. Structure annealed in 63 s, f = 158.803. Structure annealed in 63 s, f = 171.702. Structure annealed in 63 s, f = 132.157. Structure annealed in 63 s, f = 106.474. Structure annealed in 64 s, f = 229.873. Structure annealed in 63 s, f = 247.048. Structure annealed in 63 s, f = 137.455. Structure annealed in 63 s, f = 207.666. Structure annealed in 64 s, f = 213.416. Structure annealed in 64 s, f = 196.554. Structure annealed in 65 s, f = 119.733. Structure annealed in 63 s, f = 209.687. Structure annealed in 63 s, f = 163.251. Structure annealed in 64 s, f = 151.125. Structure annealed in 49 s, f = 164.819. Structure annealed in 61 s, f = 186.956. Structure annealed in 61 s, f = 164.576. Structure annealed in 61 s, f = 176.832. Structure annealed in 62 s, f = 201.538. Structure annealed in 62 s, f = 178.207. Structure annealed in 61 s, f = 78.7201. Structure annealed in 63 s, f = 163.408. Structure annealed in 63 s, f = 159.595. Structure annealed in 62 s, f = 219.697. Structure annealed in 62 s, f = 205.703. Structure annealed in 64 s, f = 281.582. Structure annealed in 62 s, f = 153.104. Structure annealed in 63 s, f = 99.4650. Structure annealed in 64 s, f = 197.045. Structure annealed in 63 s, f = 174.405. Structure annealed in 64 s, f = 254.321. Structure annealed in 62 s, f = 123.492. Structure annealed in 62 s, f = 122.509. Structure annealed in 64 s, f = 180.980. Structure annealed in 63 s, f = 105.957. Structure annealed in 63 s, f = 143.783. Structure annealed in 64 s, f = 161.362. Structure annealed in 64 s, f = 111.467. Structure annealed in 64 s, f = 118.564. Structure annealed in 49 s, f = 175.685. Structure annealed in 60 s, f = 135.909. Structure annealed in 60 s, f = 138.011. Structure annealed in 61 s, f = 208.532. Structure annealed in 63 s, f = 215.087. Structure annealed in 61 s, f = 120.226. Structure annealed in 63 s, f = 199.011. Structure annealed in 62 s, f = 156.230. Structure annealed in 63 s, f = 173.980. Structure annealed in 63 s, f = 221.053. Structure annealed in 63 s, f = 165.175. Structure annealed in 62 s, f = 155.339. Structure annealed in 62 s, f = 200.883. Structure annealed in 63 s, f = 216.720. Structure annealed in 63 s, f = 231.220. Structure annealed in 63 s, f = 178.552. Structure annealed in 63 s, f = 187.924. Structure annealed in 62 s, f = 77.0199. Structure annealed in 64 s, f = 187.050. Structure annealed in 63 s, f = 194.231. Structure annealed in 64 s, f = 157.898. Structure annealed in 63 s, f = 124.667. Structure annealed in 65 s, f = 191.415. Structure annealed in 65 s, f = 208.558. Structure annealed in 65 s, f = 234.606. 100 structures finished in 259 s (2 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 77.02 6 84.1 2.20 39 36.5 0.50 44 607.3 35.31 2 78.72 5 81.5 2.44 50 38.3 0.68 30 498.9 26.34 3 83.53 5 85.0 2.35 32 36.6 0.58 43 591.0 28.42 4 99.47 4 95.9 2.23 65 50.3 0.67 44 698.1 39.35 5 100.30 5 99.2 2.28 54 45.2 0.62 45 582.3 30.11 6 105.96 6 98.7 2.41 62 47.6 0.62 54 754.2 30.20 7 106.47 7 99.0 2.13 58 43.9 0.81 37 645.6 44.53 8 110.61 4 93.9 2.41 64 47.3 0.59 53 919.1 38.07 9 111.47 5 107.0 3.54 51 42.0 0.59 43 632.5 27.18 10 118.56 6 96.6 3.04 35 31.2 0.49 57 907.6 81.55 11 119.73 5 91.8 2.29 52 44.7 0.67 52 1089.7 61.80 12 120.23 4 101.1 2.86 54 43.9 0.64 46 829.3 80.87 13 122.51 5 106.3 2.71 69 52.3 0.57 49 846.1 43.33 14 123.49 5 104.6 2.09 80 56.6 0.74 55 869.3 46.87 15 124.67 6 92.8 2.27 60 51.6 0.58 56 1094.1 57.62 16 129.37 7 105.5 3.29 56 44.8 0.65 39 746.9 70.26 17 132.16 5 110.1 2.50 61 45.8 0.50 47 853.8102.44 18 132.89 5 106.6 2.12 82 59.6 0.66 62 1095.2 50.15 19 135.91 7 110.0 2.08 80 61.0 0.76 54 906.8 67.52 20 137.45 7 117.0 2.39 94 62.6 0.62 60 908.1 50.66 Ave 113.53 5 99.3 2.48 60 47.1 0.63 49 803.8 50.63 +/- 17.88 1 9.1 0.40 15 8.2 0.08 8 173.6 20.61 Min 77.02 4 81.5 2.08 32 31.2 0.49 30 498.9 26.34 Max 137.45 7 117.0 3.54 94 62.6 0.81 62 1095.2102.44 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 : 441 with multiple volume contributions : 531 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 40 with assignment : 1063 with unique assignment : 549 with multiple assignment : 514 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 : 81 with assignment : 2619 with unique assignment : 1526 with multiple assignment : 1093 with reference assignment : 1605 with identical reference assignment : 1018 with compatible reference assignment : 579 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1014 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 2.9 QD PHE 59 2.6 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 68 with multiple volume contributions : 136 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 99 with multiple assignment : 128 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, 2043 of 7158 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.27E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4548 of 7158 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.01E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 567 of 7158 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.98E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7158 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1947 of 6877 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.04E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 922 upper limits added, 0/1 at lower/upper bound, average 3.86 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 922 upper limits, 1744 assignments. - candid: caltab Distance constraints: -2.99 A: 33 3.6% 3.00-3.99 A: 504 54.7% 4.00-4.99 A: 381 41.3% 5.00-5.99 A: 4 0.4% 6.00- A: 0 0.0% All: 922 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4375 of 6877 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.91E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2115 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, 2115 upper limits, 3578 assignments. - candid: caltab Distance constraints: -2.99 A: 474 22.4% 3.00-3.99 A: 1372 64.9% 4.00-4.99 A: 237 11.2% 5.00-5.99 A: 32 1.5% 6.00- A: 0 0.0% All: 2115 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 555 of 6877 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 190 upper limits added, 0/10 at lower/upper bound, average 4.83 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 190 upper limits, 500 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 4.7% 4.00-4.99 A: 100 52.6% 5.00-5.99 A: 81 42.6% 6.00- A: 0 0.0% All: 190 100.0% - candid: distance delete 500 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 922 upper limits, 1744 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 2115 upper limits, 3578 assignments. - candid: distance unique 500 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 190 upper limits, 500 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 298 of 2703 distance constraints, 856 of 5202 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 298 constraints: 2 unchanged, 296 combined, 0 deleted. - candid: distance select "*, *" 2703 of 2703 distance constraints, 6054 of 6054 assignments selected. - candid: distance multiple 809 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1894 upper limits, 4799 assignments. - candid: caltab Distance constraints: -2.99 A: 227 12.0% 3.00-3.99 A: 1185 62.6% 4.00-4.99 A: 427 22.5% 5.00-5.99 A: 55 2.9% 6.00- A: 0 0.0% All: 1894 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1894 upper limits, 4799 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 41 s, f = 38.4534. Structure annealed in 52 s, f = 191.013. Structure annealed in 51 s, f = 120.706. Structure annealed in 53 s, f = 124.093. Structure annealed in 55 s, f = 224.754. Structure annealed in 53 s, f = 166.346. Structure annealed in 53 s, f = 123.251. Structure annealed in 51 s, f = 61.0920. Structure annealed in 52 s, f = 143.314. Structure annealed in 52 s, f = 45.5509. Structure annealed in 52 s, f = 39.5214. Structure annealed in 52 s, f = 49.3878. Structure annealed in 53 s, f = 173.034. Structure annealed in 51 s, f = 61.9591. Structure annealed in 51 s, f = 50.6031. Structure annealed in 52 s, f = 37.8020. Structure annealed in 52 s, f = 107.997. Structure annealed in 52 s, f = 95.0951. Structure annealed in 50 s, f = 45.2094. Structure annealed in 52 s, f = 86.7137. Structure annealed in 53 s, f = 160.881. Structure annealed in 50 s, f = 45.0826. Structure annealed in 50 s, f = 113.268. Structure annealed in 52 s, f = 91.6369. Structure annealed in 51 s, f = 38.4343. Structure annealed in 42 s, f = 126.418. Structure annealed in 52 s, f = 169.010. Structure annealed in 51 s, f = 153.939. Structure annealed in 52 s, f = 140.363. Structure annealed in 51 s, f = 84.3191. Structure annealed in 51 s, f = 43.9876. Structure annealed in 52 s, f = 136.015. Structure annealed in 51 s, f = 106.257. Structure annealed in 52 s, f = 98.3448. Structure annealed in 53 s, f = 131.892. Structure annealed in 52 s, f = 101.104. Structure annealed in 53 s, f = 130.571. Structure annealed in 51 s, f = 95.2034. Structure annealed in 53 s, f = 37.3302. Structure annealed in 52 s, f = 124.886. Structure annealed in 52 s, f = 144.501. Structure annealed in 53 s, f = 142.335. Structure annealed in 54 s, f = 236.675. Structure annealed in 53 s, f = 198.768. Structure annealed in 52 s, f = 149.276. Structure annealed in 54 s, f = 154.840. Structure annealed in 52 s, f = 132.008. Structure annealed in 52 s, f = 93.7601. Structure annealed in 52 s, f = 82.2211. Structure annealed in 53 s, f = 43.6989. Structure annealed in 42 s, f = 90.0001. Structure annealed in 50 s, f = 46.9400. Structure annealed in 50 s, f = 33.3006. Structure annealed in 50 s, f = 98.8245. Structure annealed in 51 s, f = 93.1886. Structure annealed in 51 s, f = 39.9878. Structure annealed in 51 s, f = 34.9120. Structure annealed in 52 s, f = 97.0635. Structure annealed in 52 s, f = 117.591. Structure annealed in 52 s, f = 118.112. Structure annealed in 51 s, f = 87.0642. Structure annealed in 51 s, f = 40.6404. Structure annealed in 52 s, f = 181.191. Structure annealed in 52 s, f = 124.433. Structure annealed in 52 s, f = 56.1534. Structure annealed in 53 s, f = 93.6681. Structure annealed in 52 s, f = 116.437. Structure annealed in 52 s, f = 45.4014. Structure annealed in 53 s, f = 128.058. Structure annealed in 52 s, f = 85.3176. Structure annealed in 52 s, f = 62.4747. Structure annealed in 53 s, f = 92.7396. Structure annealed in 52 s, f = 40.1537. Structure annealed in 53 s, f = 113.123. Structure annealed in 54 s, f = 94.5123. Structure annealed in 41 s, f = 71.6326. Structure annealed in 51 s, f = 140.950. Structure annealed in 51 s, f = 141.740. Structure annealed in 51 s, f = 123.362. Structure annealed in 52 s, f = 120.723. Structure annealed in 52 s, f = 118.644. Structure annealed in 51 s, f = 46.5938. Structure annealed in 51 s, f = 107.901. Structure annealed in 52 s, f = 39.3496. Structure annealed in 52 s, f = 129.226. Structure annealed in 52 s, f = 120.733. Structure annealed in 51 s, f = 95.6056. Structure annealed in 52 s, f = 72.8244. Structure annealed in 52 s, f = 115.752. Structure annealed in 51 s, f = 49.4539. Structure annealed in 52 s, f = 140.753. Structure annealed in 52 s, f = 103.314. Structure annealed in 53 s, f = 91.3678. Structure annealed in 52 s, f = 107.956. Structure annealed in 52 s, f = 41.2628. Structure annealed in 50 s, f = 48.7759. Structure annealed in 52 s, f = 41.7481. Structure annealed in 52 s, f = 46.5077. Structure annealed in 53 s, f = 82.6946. Structure annealed in 53 s, f = 40.9198. 100 structures finished in 216 s (2 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.30 7 52.8 1.55 7 15.4 0.70 18 292.9 26.35 2 34.91 6 54.8 1.77 11 17.5 0.62 19 289.6 30.24 3 37.33 6 57.6 1.71 11 19.6 0.69 17 295.8 27.40 4 37.80 6 58.7 1.63 15 18.9 0.57 19 323.0 33.31 5 38.43 7 60.5 1.58 13 18.4 0.68 17 276.0 27.00 6 38.45 6 62.3 1.70 12 17.8 0.72 19 322.6 30.71 7 39.35 6 61.8 1.72 17 20.7 0.63 13 271.0 27.57 8 39.52 5 58.4 1.78 19 19.6 0.60 26 409.2 31.22 9 39.99 6 59.2 1.63 16 21.4 0.68 24 376.7 35.19 10 40.15 6 60.9 1.70 14 19.9 0.68 18 319.0 29.51 11 40.64 7 61.2 1.77 18 23.5 0.73 21 345.7 25.88 12 40.92 6 58.5 1.73 18 21.4 0.65 25 369.4 31.24 13 41.26 6 62.6 1.59 17 22.4 0.70 20 344.1 24.96 14 41.75 6 64.6 1.57 17 22.3 0.66 19 313.5 28.91 15 43.69 10 63.0 1.65 10 19.6 0.77 19 306.5 24.00 16 43.99 6 65.3 1.66 13 19.6 0.68 21 349.5 30.18 17 45.08 8 64.0 1.80 18 22.9 0.61 22 391.2 28.18 18 45.21 7 66.4 1.84 24 25.7 0.71 27 392.1 29.54 19 45.40 6 72.6 1.65 12 21.9 0.56 19 333.8 35.47 20 45.55 9 66.7 1.58 15 23.8 0.61 19 368.5 33.42 Ave 40.64 7 61.6 1.68 15 20.6 0.66 20 334.5 29.51 +/- 3.38 1 4.4 0.08 4 2.4 0.05 3 39.5 3.14 Min 33.30 5 52.8 1.55 7 15.4 0.56 13 271.0 24.00 Max 45.55 10 72.6 1.84 24 25.7 0.77 27 409.2 35.47 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1894 upper limits, 4799 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 : 671 with multiple volume contributions : 301 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 44 with assignment : 1059 with unique assignment : 767 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 : 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 : 1737 with multiple volume contributions : 494 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 93 with assignment : 2607 with unique assignment : 2028 with multiple assignment : 579 with reference assignment : 1605 with identical reference assignment : 1258 with compatible reference assignment : 339 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1002 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 QD PHE 60 2.7 HN LYS+ 65 3.0 HZ PHE 72 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 : 115 with multiple volume contributions : 89 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 144 with multiple assignment : 83 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, 1452 of 5237 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.19E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3430 of 5237 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.42E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 355 of 5237 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5237 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1436 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.61E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 910 upper limits added, 4/1 at lower/upper bound, average 3.75 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 910 upper limits, 1221 assignments. - candid: caltab Distance constraints: -2.99 A: 63 6.9% 3.00-3.99 A: 528 58.0% 4.00-4.99 A: 318 34.9% 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, 3395 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.26E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2091 upper limits added, 116/14 at lower/upper bound, average 3.29 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 2091 upper limits, 2574 assignments. - candid: caltab Distance constraints: -2.99 A: 638 30.5% 3.00-3.99 A: 1312 62.7% 4.00-4.99 A: 117 5.6% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2091 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 334 of 5165 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.61E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 181 upper limits added, 0/0 at lower/upper bound, average 4.32 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 181 upper limits, 270 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 39 21.5% 4.00-4.99 A: 138 76.2% 5.00-5.99 A: 3 1.7% 6.00- A: 0 0.0% All: 181 100.0% - candid: distance delete 270 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 910 upper limits, 1221 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 2091 upper limits, 2574 assignments. - candid: distance unique 817 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 181 upper limits, 270 assignments. - candid: distance unique 45 duplicate distance constraints deleted. - candid: distance multiple 628 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1692 upper limits, 2384 assignments. - candid: caltab Distance constraints: -2.99 A: 303 17.9% 3.00-3.99 A: 994 58.7% 4.00-4.99 A: 382 22.6% 5.00-5.99 A: 13 0.8% 6.00- A: 0 0.0% All: 1692 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, 1692 upper limits, 2384 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 34 s, f = 56.7777. Structure annealed in 41 s, f = 98.8421. Structure annealed in 40 s, f = 48.7353. Structure annealed in 43 s, f = 48.6278. Structure annealed in 43 s, f = 48.0588. Structure annealed in 42 s, f = 51.3182. Structure annealed in 42 s, f = 52.1659. Structure annealed in 41 s, f = 63.5381. Structure annealed in 41 s, f = 49.4795. Structure annealed in 43 s, f = 103.442. Structure annealed in 43 s, f = 53.6916. Structure annealed in 42 s, f = 51.8596. Structure annealed in 42 s, f = 53.4730. Structure annealed in 42 s, f = 52.0185. Structure annealed in 42 s, f = 96.0793. Structure annealed in 42 s, f = 48.2998. Structure annealed in 41 s, f = 56.2297. Structure annealed in 42 s, f = 54.8363. Structure annealed in 42 s, f = 68.1201. Structure annealed in 41 s, f = 50.1143. Structure annealed in 42 s, f = 55.9945. Structure annealed in 40 s, f = 47.0966. Structure annealed in 41 s, f = 58.9845. Structure annealed in 41 s, f = 71.6486. Structure annealed in 42 s, f = 62.1841. Structure annealed in 34 s, f = 48.4716. Structure annealed in 40 s, f = 61.8503. Structure annealed in 41 s, f = 54.3638. Structure annealed in 41 s, f = 62.7299. Structure annealed in 41 s, f = 60.2998. Structure annealed in 41 s, f = 56.8132. Structure annealed in 41 s, f = 48.3014. Structure annealed in 43 s, f = 124.851. Structure annealed in 42 s, f = 55.3282. Structure annealed in 41 s, f = 58.0517. Structure annealed in 42 s, f = 104.576. Structure annealed in 42 s, f = 74.5492. Structure annealed in 42 s, f = 51.2730. Structure annealed in 41 s, f = 50.7990. Structure annealed in 42 s, f = 55.2571. Structure annealed in 42 s, f = 49.9720. Structure annealed in 42 s, f = 47.2491. Structure annealed in 42 s, f = 78.1695. Structure annealed in 42 s, f = 52.0404. Structure annealed in 42 s, f = 47.9829. Structure annealed in 42 s, f = 57.0302. Structure annealed in 43 s, f = 54.4544. Structure annealed in 43 s, f = 54.0207. Structure annealed in 43 s, f = 51.1869. Structure annealed in 42 s, f = 55.9655. Structure annealed in 34 s, f = 93.4950. Structure annealed in 40 s, f = 73.4980. Structure annealed in 41 s, f = 52.8629. Structure annealed in 40 s, f = 48.8642. Structure annealed in 41 s, f = 55.2390. Structure annealed in 41 s, f = 61.1196. Structure annealed in 41 s, f = 90.6376. Structure annealed in 42 s, f = 49.7391. Structure annealed in 42 s, f = 58.2360. Structure annealed in 41 s, f = 56.3922. Structure annealed in 41 s, f = 51.9591. Structure annealed in 41 s, f = 52.7470. Structure annealed in 42 s, f = 47.7405. Structure annealed in 41 s, f = 71.8197. Structure annealed in 42 s, f = 48.9512. Structure annealed in 42 s, f = 51.6001. Structure annealed in 42 s, f = 54.6705. Structure annealed in 41 s, f = 88.7012. Structure annealed in 42 s, f = 57.6060. Structure annealed in 42 s, f = 54.1626. Structure annealed in 42 s, f = 63.0105. Structure annealed in 42 s, f = 50.7831. Structure annealed in 43 s, f = 82.6388. Structure annealed in 43 s, f = 63.3036. Structure annealed in 43 s, f = 50.3428. Structure annealed in 34 s, f = 51.6943. Structure annealed in 42 s, f = 395.440. Structure annealed in 41 s, f = 54.3738. Structure annealed in 41 s, f = 62.1529. Structure annealed in 40 s, f = 50.6245. Structure annealed in 41 s, f = 55.2685. Structure annealed in 41 s, f = 60.0372. Structure annealed in 41 s, f = 54.6679. Structure annealed in 41 s, f = 56.2647. Structure annealed in 42 s, f = 56.0523. Structure annealed in 42 s, f = 70.3160. Structure annealed in 41 s, f = 55.0475. Structure annealed in 41 s, f = 70.0949. Structure annealed in 42 s, f = 49.6314. Structure annealed in 41 s, f = 52.7610. Structure annealed in 42 s, f = 61.2536. Structure annealed in 42 s, f = 55.4534. Structure annealed in 42 s, f = 48.0385. Structure annealed in 42 s, f = 53.5586. Structure annealed in 42 s, f = 55.9685. Structure annealed in 42 s, f = 54.4988. Structure annealed in 42 s, f = 57.9490. Structure annealed in 43 s, f = 52.9484. Structure annealed in 42 s, f = 56.1974. Structure annealed in 43 s, f = 47.9447. 100 structures finished in 174 s (1 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 47.09 22 79.0 1.46 21 27.4 0.53 19 326.2 24.46 2 47.25 23 81.0 1.49 28 27.9 0.54 16 306.7 26.01 3 47.74 31 80.7 1.41 20 25.0 0.58 22 351.8 23.66 4 47.94 25 81.8 1.57 20 25.4 0.60 21 316.6 20.30 5 47.98 25 81.5 1.54 17 25.4 0.59 18 325.6 24.05 6 48.04 23 82.5 1.45 23 28.4 0.55 29 357.7 22.16 7 48.06 24 82.0 1.46 17 25.8 0.58 28 372.8 25.13 8 48.30 29 80.5 1.51 23 26.1 0.52 22 348.1 21.61 9 48.30 29 82.3 1.48 27 26.0 0.57 23 308.9 22.81 10 48.47 26 81.9 1.51 16 25.9 0.56 26 324.3 21.28 11 48.63 22 80.2 1.43 26 29.4 0.53 26 357.4 23.51 12 48.74 24 81.8 1.47 21 25.5 0.52 25 345.6 24.44 13 48.86 22 84.6 1.45 21 29.1 0.57 16 305.4 23.33 14 48.95 23 80.7 1.55 33 29.3 0.54 24 321.2 21.45 15 49.48 28 84.7 1.45 28 27.9 0.52 22 356.1 20.64 16 49.63 27 85.6 1.61 32 29.0 0.33 25 363.2 23.56 17 49.74 24 82.8 1.49 27 27.3 0.59 22 344.7 19.57 18 49.97 29 82.1 1.50 28 27.8 0.54 27 374.2 20.19 19 50.11 23 83.4 1.43 28 29.0 0.52 28 327.3 23.71 20 50.34 25 82.2 1.47 26 29.7 0.59 29 332.9 21.55 Ave 48.68 25 82.1 1.49 24 27.4 0.54 23 338.3 22.67 +/- 0.92 3 1.6 0.05 5 1.6 0.06 4 21.1 1.75 Min 47.09 22 79.0 1.41 16 25.0 0.33 16 305.4 19.57 Max 50.34 31 85.6 1.61 33 29.7 0.60 29 374.2 26.01 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, 1692 upper limits, 2384 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 : 687 with multiple volume contributions : 285 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 43 with assignment : 1060 with unique assignment : 785 with multiple assignment : 275 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 931 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1794 with multiple volume contributions : 437 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 89 with assignment : 2611 with unique assignment : 2084 with multiple assignment : 527 with reference assignment : 1605 with identical reference assignment : 1284 with compatible reference assignment : 313 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 HN LYS+ 65 3.0 HZ PHE 72 2.6 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 : 130 with multiple volume contributions : 74 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 158 with multiple assignment : 68 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, 1419 of 5105 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.16E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3360 of 5105 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.19E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 326 of 5105 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.37E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5105 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1405 of 5037 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.58E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 908 upper limits added, 6/0 at lower/upper bound, average 3.66 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 908 upper limits, 1188 assignments. - candid: caltab Distance constraints: -2.99 A: 86 9.5% 3.00-3.99 A: 557 61.3% 4.00-4.99 A: 264 29.1% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 908 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3326 of 5037 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.07E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2076 upper limits added, 127/11 at lower/upper bound, average 3.24 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 2076 upper limits, 2490 assignments. - candid: caltab Distance constraints: -2.99 A: 703 33.9% 3.00-3.99 A: 1254 60.4% 4.00-4.99 A: 96 4.6% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2076 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 306 of 5037 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.64E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 169 upper limits added, 0/0 at lower/upper bound, average 3.74 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 169 upper limits, 230 assignments. - candid: caltab Distance constraints: -2.99 A: 5 3.0% 3.00-3.99 A: 116 68.6% 4.00-4.99 A: 48 28.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 169 100.0% - candid: distance delete 230 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 908 upper limits, 1188 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 2076 upper limits, 2490 assignments. - candid: distance unique 852 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 169 upper limits, 230 assignments. - candid: distance unique 52 duplicate distance constraints deleted. - candid: distance multiple 596 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1653 upper limits, 2209 assignments. - candid: caltab Distance constraints: -2.99 A: 356 21.5% 3.00-3.99 A: 1018 61.6% 4.00-4.99 A: 270 16.3% 5.00-5.99 A: 9 0.5% 6.00- A: 0 0.0% All: 1653 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, 1653 upper limits, 2209 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 33 s, f = 38.3229. Structure annealed in 40 s, f = 56.1671. Structure annealed in 40 s, f = 57.1217. Structure annealed in 41 s, f = 33.8000. Structure annealed in 42 s, f = 33.7913. Structure annealed in 41 s, f = 34.8492. Structure annealed in 41 s, f = 60.2537. Structure annealed in 40 s, f = 35.2007. Structure annealed in 40 s, f = 35.4899. Structure annealed in 42 s, f = 37.7142. Structure annealed in 42 s, f = 29.0213. Structure annealed in 41 s, f = 38.5209. Structure annealed in 41 s, f = 39.5498. Structure annealed in 41 s, f = 37.6811. Structure annealed in 41 s, f = 35.5652. Structure annealed in 41 s, f = 36.1727. Structure annealed in 41 s, f = 31.7599. Structure annealed in 40 s, f = 33.2882. Structure annealed in 40 s, f = 63.4880. Structure annealed in 41 s, f = 40.1472. Structure annealed in 41 s, f = 33.6742. Structure annealed in 39 s, f = 43.7903. Structure annealed in 40 s, f = 32.4391. Structure annealed in 41 s, f = 37.1375. Structure annealed in 40 s, f = 39.0838. Structure annealed in 33 s, f = 34.1637. Structure annealed in 40 s, f = 37.7109. Structure annealed in 40 s, f = 41.9504. Structure annealed in 40 s, f = 33.4899. Structure annealed in 41 s, f = 28.8756. Structure annealed in 40 s, f = 49.9512. Structure annealed in 40 s, f = 28.1270. Structure annealed in 40 s, f = 36.7135. Structure annealed in 41 s, f = 36.5793. Structure annealed in 40 s, f = 37.0475. Structure annealed in 41 s, f = 39.5313. Structure annealed in 41 s, f = 33.8346. Structure annealed in 41 s, f = 32.2023. Structure annealed in 41 s, f = 64.4357. Structure annealed in 41 s, f = 37.6371. Structure annealed in 41 s, f = 40.5845. Structure annealed in 41 s, f = 54.0796. Structure annealed in 41 s, f = 39.8121. Structure annealed in 41 s, f = 30.0754. Structure annealed in 41 s, f = 29.1152. Structure annealed in 41 s, f = 54.3559. Structure annealed in 41 s, f = 27.5164. Structure annealed in 41 s, f = 30.0847. Structure annealed in 42 s, f = 38.8024. Structure annealed in 42 s, f = 34.7150. Structure annealed in 34 s, f = 43.4164. Structure annealed in 40 s, f = 35.6248. Structure annealed in 40 s, f = 36.2704. Structure annealed in 40 s, f = 41.5860. Structure annealed in 40 s, f = 40.4130. Structure annealed in 40 s, f = 64.3814. Structure annealed in 40 s, f = 37.0815. Structure annealed in 40 s, f = 41.0814. Structure annealed in 41 s, f = 30.9132. Structure annealed in 40 s, f = 32.8406. Structure annealed in 41 s, f = 30.9996. Structure annealed in 41 s, f = 34.6563. Structure annealed in 41 s, f = 37.5571. Structure annealed in 41 s, f = 38.0305. Structure annealed in 41 s, f = 41.0751. Structure annealed in 41 s, f = 33.3745. Structure annealed in 41 s, f = 39.9316. Structure annealed in 40 s, f = 34.3437. Structure annealed in 41 s, f = 37.0830. Structure annealed in 41 s, f = 41.3366. Structure annealed in 41 s, f = 59.4848. Structure annealed in 42 s, f = 52.4038. Structure annealed in 41 s, f = 29.3910. Structure annealed in 41 s, f = 29.6265. Structure annealed in 42 s, f = 39.7554. Structure annealed in 33 s, f = 35.0046. Structure annealed in 40 s, f = 66.2265. Structure annealed in 40 s, f = 37.5089. Structure annealed in 40 s, f = 36.7216. Structure annealed in 40 s, f = 63.5817. Structure annealed in 40 s, f = 28.3375. Structure annealed in 40 s, f = 36.3367. Structure annealed in 40 s, f = 35.3223. Structure annealed in 41 s, f = 30.0033. Structure annealed in 41 s, f = 34.6260. Structure annealed in 40 s, f = 35.7251. Structure annealed in 41 s, f = 32.5953. Structure annealed in 41 s, f = 39.3034. Structure annealed in 41 s, f = 35.6575. Structure annealed in 41 s, f = 69.8720. Structure annealed in 41 s, f = 30.8116. Structure annealed in 41 s, f = 39.0958. Structure annealed in 41 s, f = 29.9759. Structure annealed in 41 s, f = 35.3617. Structure annealed in 41 s, f = 31.1238. Structure annealed in 41 s, f = 33.8118. Structure annealed in 41 s, f = 36.9124. Structure annealed in 42 s, f = 34.3787. Structure annealed in 42 s, f = 35.6688. Structure annealed in 41 s, f = 34.3482. 100 structures finished in 169 s (1 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 27.52 60 62.4 0.79 13 19.2 0.39 10 231.3 19.21 2 28.13 71 66.0 0.79 12 22.2 0.43 13 239.5 19.17 3 28.34 69 63.6 0.79 12 21.0 0.37 13 231.2 17.41 4 28.88 63 64.8 1.06 9 20.1 0.35 10 220.7 18.20 5 29.02 75 66.5 1.09 12 20.4 0.35 13 208.2 16.08 6 29.12 70 64.6 0.81 14 23.1 0.36 13 230.8 16.83 7 29.39 78 66.0 0.97 15 21.2 0.45 14 238.4 18.44 8 29.63 70 67.1 0.82 11 20.5 0.35 13 260.7 20.63 9 29.98 74 65.8 0.85 15 19.9 0.34 12 234.9 18.01 10 30.00 72 66.8 0.92 11 21.1 0.32 19 269.2 17.43 11 30.08 70 66.8 0.82 17 20.4 0.36 12 222.7 21.99 12 30.08 70 65.3 0.77 20 23.8 0.40 10 219.2 18.57 13 30.81 70 65.9 0.87 15 20.8 0.40 13 247.6 21.92 14 30.91 77 69.1 0.97 11 21.0 0.34 15 247.5 17.50 15 31.00 75 68.5 0.81 15 23.3 0.43 9 222.1 17.92 16 31.12 63 64.2 1.03 21 22.1 0.39 10 212.2 21.21 17 31.76 74 67.5 0.83 19 25.0 0.53 19 240.2 14.32 18 32.20 78 69.1 0.94 21 22.6 0.39 13 228.3 22.52 19 32.44 82 72.2 0.95 19 23.7 0.37 10 213.9 19.44 20 32.60 72 70.3 0.94 15 22.4 0.33 16 252.6 20.74 Ave 30.15 72 66.6 0.89 15 21.7 0.38 13 233.6 18.88 +/- 1.41 5 2.3 0.10 4 1.5 0.05 3 15.8 2.08 Min 27.52 60 62.4 0.77 9 19.2 0.32 9 208.2 14.32 Max 32.60 82 72.2 1.09 21 25.0 0.53 19 269.2 22.52 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, 1653 upper limits, 2209 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 : 744 with multiple volume contributions : 228 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 42 with assignment : 1061 with unique assignment : 838 with multiple assignment : 223 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 932 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1856 with multiple volume contributions : 375 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 92 with assignment : 2608 with unique assignment : 2136 with multiple assignment : 472 with reference assignment : 1605 with identical reference assignment : 1305 with compatible reference assignment : 291 with incompatible reference assignment : 9 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 QG LYS+ 81 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 : 145 with multiple volume contributions : 59 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 172 with multiple assignment : 54 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, 1354 of 4938 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.43E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3281 of 4938 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.82E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 303 of 4938 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.49E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4938 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1345 of 4870 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.50E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 906 upper limits added, 4/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 906 upper limits, 1126 assignments. - candid: caltab Distance constraints: -2.99 A: 63 7.0% 3.00-3.99 A: 534 58.9% 4.00-4.99 A: 308 34.0% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 906 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3240 of 4870 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.47E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2051 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, 2051 upper limits, 2379 assignments. - candid: caltab Distance constraints: -2.99 A: 577 28.1% 3.00-3.99 A: 1294 63.1% 4.00-4.99 A: 154 7.5% 5.00-5.99 A: 26 1.3% 6.00- A: 0 0.0% All: 2051 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 285 of 4870 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.46E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 173 upper limits added, 0/0 at lower/upper bound, average 3.71 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 173 upper limits, 213 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.9% 3.00-3.99 A: 129 74.6% 4.00-4.99 A: 39 22.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 173 100.0% - candid: distance delete 213 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 906 upper limits, 1126 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 2051 upper limits, 2379 assignments. - candid: distance unique 870 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 173 upper limits, 213 assignments. - candid: distance unique 56 duplicate distance constraints deleted. - candid: distance multiple 628 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1576 upper limits, 1996 assignments. - candid: caltab Distance constraints: -2.99 A: 256 16.2% 3.00-3.99 A: 987 62.6% 4.00-4.99 A: 325 20.6% 5.00-5.99 A: 8 0.5% 6.00- A: 0 0.0% All: 1576 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, 1576 upper limits, 1996 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 32 s, f = 17.0874. Structure annealed in 38 s, f = 15.5498. Structure annealed in 38 s, f = 15.6602. Structure annealed in 40 s, f = 22.6551. Structure annealed in 40 s, f = 12.0368. Structure annealed in 39 s, f = 17.9319. Structure annealed in 39 s, f = 19.8480. Structure annealed in 39 s, f = 21.0164. Structure annealed in 39 s, f = 23.0203. Structure annealed in 40 s, f = 14.6304. Structure annealed in 40 s, f = 15.6106. Structure annealed in 39 s, f = 16.2358. Structure annealed in 39 s, f = 13.7126. Structure annealed in 39 s, f = 14.8171. Structure annealed in 38 s, f = 15.3433. Structure annealed in 39 s, f = 13.9212. Structure annealed in 39 s, f = 17.4988. Structure annealed in 39 s, f = 14.1782. Structure annealed in 39 s, f = 18.9022. Structure annealed in 38 s, f = 18.4049. Structure annealed in 38 s, f = 15.3686. Structure annealed in 38 s, f = 13.1374. Structure annealed in 38 s, f = 19.3751. Structure annealed in 39 s, f = 14.7597. Structure annealed in 39 s, f = 18.3740. Structure annealed in 32 s, f = 32.3365. Structure annealed in 38 s, f = 29.8482. Structure annealed in 38 s, f = 19.7385. Structure annealed in 38 s, f = 22.1077. Structure annealed in 38 s, f = 15.6686. Structure annealed in 39 s, f = 41.4374. Structure annealed in 38 s, f = 15.7997. Structure annealed in 38 s, f = 12.4459. Structure annealed in 39 s, f = 16.8419. Structure annealed in 39 s, f = 19.5992. Structure annealed in 39 s, f = 17.1285. Structure annealed in 39 s, f = 17.9212. Structure annealed in 39 s, f = 13.3851. Structure annealed in 39 s, f = 15.7448. Structure annealed in 39 s, f = 61.2271. Structure annealed in 40 s, f = 34.5874. Structure annealed in 39 s, f = 11.0471. Structure annealed in 39 s, f = 17.8906. Structure annealed in 40 s, f = 24.8608. Structure annealed in 39 s, f = 12.9890. Structure annealed in 39 s, f = 13.9363. Structure annealed in 40 s, f = 18.2985. Structure annealed in 40 s, f = 15.6257. Structure annealed in 40 s, f = 18.0227. Structure annealed in 40 s, f = 27.6048. Structure annealed in 32 s, f = 38.9095. Structure annealed in 38 s, f = 16.6206. Structure annealed in 38 s, f = 14.3550. Structure annealed in 38 s, f = 15.3840. Structure annealed in 38 s, f = 20.0982. Structure annealed in 39 s, f = 41.9558. Structure annealed in 39 s, f = 12.1380. Structure annealed in 38 s, f = 16.6562. Structure annealed in 39 s, f = 15.8017. Structure annealed in 38 s, f = 13.0174. Structure annealed in 39 s, f = 12.9525. Structure annealed in 39 s, f = 18.4366. Structure annealed in 39 s, f = 19.5068. Structure annealed in 39 s, f = 16.2800. Structure annealed in 39 s, f = 15.1235. Structure annealed in 41 s, f = 436.548. Structure annealed in 40 s, f = 18.6127. Structure annealed in 39 s, f = 13.7308. Structure annealed in 39 s, f = 20.1221. Structure annealed in 39 s, f = 13.2262. Structure annealed in 39 s, f = 20.9299. Structure annealed in 40 s, f = 15.9652. Structure annealed in 40 s, f = 18.8121. Structure annealed in 40 s, f = 19.4750. Structure annealed in 41 s, f = 20.8046. Structure annealed in 32 s, f = 17.1767. Structure annealed in 38 s, f = 17.7304. Structure annealed in 38 s, f = 15.1261. Structure annealed in 38 s, f = 18.2498. Structure annealed in 38 s, f = 17.2102. Structure annealed in 39 s, f = 17.6999. Structure annealed in 39 s, f = 20.6353. Structure annealed in 39 s, f = 17.1830. Structure annealed in 38 s, f = 14.9698. Structure annealed in 38 s, f = 13.4858. Structure annealed in 39 s, f = 14.3157. Structure annealed in 39 s, f = 14.7331. Structure annealed in 39 s, f = 19.2557. Structure annealed in 39 s, f = 17.0727. Structure annealed in 39 s, f = 21.9304. Structure annealed in 39 s, f = 13.7714. Structure annealed in 39 s, f = 16.7443. Structure annealed in 39 s, f = 15.3621. Structure annealed in 39 s, f = 16.7999. Structure annealed in 39 s, f = 13.7590. Structure annealed in 39 s, f = 17.3010. Structure annealed in 40 s, f = 35.9325. Structure annealed in 40 s, f = 28.2764. Structure annealed in 40 s, f = 16.4066. Structure annealed in 40 s, f = 33.7011. 100 structures finished in 163 s (1 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 11.05 123 31.7 0.79 4 12.1 0.29 8 164.8 18.04 2 12.04 114 33.1 0.78 3 11.8 0.26 6 166.5 17.42 3 12.14 142 35.4 0.77 4 12.7 0.28 6 179.9 19.95 4 12.45 122 34.1 0.86 5 14.2 0.28 5 154.4 16.59 5 12.95 128 34.4 0.83 9 15.3 0.31 7 183.9 16.22 6 12.99 136 35.4 0.84 7 13.2 0.34 5 176.6 18.18 7 13.02 126 34.7 0.74 7 15.2 0.29 9 187.8 15.10 8 13.14 128 34.7 0.77 5 15.4 0.29 9 176.9 15.53 9 13.23 122 34.3 0.74 6 14.6 0.31 10 182.9 13.96 10 13.39 145 39.1 0.92 5 12.4 0.37 5 172.0 13.07 11 13.49 139 35.7 0.79 9 15.8 0.29 6 165.6 14.60 12 13.71 148 38.6 0.63 6 13.8 0.29 6 193.6 15.63 13 13.73 127 35.0 0.87 5 13.6 0.34 6 189.8 17.35 14 13.76 135 36.0 0.76 5 14.0 0.37 5 167.7 17.73 15 13.77 147 37.5 0.83 5 15.7 0.29 7 170.0 19.40 16 13.92 129 34.6 0.80 6 14.0 0.42 7 181.4 16.55 17 13.94 141 35.4 0.85 8 14.0 0.32 9 189.7 24.18 18 14.18 126 34.6 0.67 12 16.3 0.40 6 181.9 17.81 19 14.32 137 35.5 0.86 6 15.9 0.29 7 179.7 17.65 20 14.36 144 37.7 0.85 9 15.4 0.28 8 194.8 18.34 Ave 13.28 133 35.4 0.80 6 14.3 0.32 7 178.0 17.16 +/- 0.82 9 1.7 0.07 2 1.3 0.04 1 10.5 2.35 Min 11.05 114 31.7 0.63 3 11.8 0.26 5 154.4 13.07 Max 14.36 148 39.1 0.92 12 16.3 0.42 10 194.8 24.18 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, 1576 upper limits, 1996 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 : 782 with multiple volume contributions : 190 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 42 with assignment : 1061 with unique assignment : 873 with multiple assignment : 188 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 932 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1926 with multiple volume contributions : 305 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 92 with assignment : 2608 with unique assignment : 2200 with multiple assignment : 408 with reference assignment : 1605 with identical reference assignment : 1327 with compatible reference assignment : 269 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 1003 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD1 LEU 40 2.9 QD2 LEU 40 3.9 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 : 163 with multiple volume contributions : 41 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 188 with multiple assignment : 38 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 194 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1314 of 4801 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.14E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3201 of 4801 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.73E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 286 of 4801 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.84E+08 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4801 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1301 of 4751 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.71E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 905 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, 905 upper limits, 1081 assignments. - candid: caltab Distance constraints: -2.99 A: 27 3.0% 3.00-3.99 A: 482 53.3% 4.00-4.99 A: 391 43.2% 5.00-5.99 A: 5 0.6% 6.00- A: 0 0.0% All: 905 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3179 of 4751 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.55E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2057 upper limits added, 50/23 at lower/upper bound, average 3.53 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 2057 upper limits, 2324 assignments. - candid: caltab Distance constraints: -2.99 A: 360 17.5% 3.00-3.99 A: 1300 63.2% 4.00-4.99 A: 354 17.2% 5.00-5.99 A: 43 2.1% 6.00- A: 0 0.0% All: 2057 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 271 of 4751 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.27E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 172 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, 172 upper limits, 198 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 80 46.5% 4.00-4.99 A: 91 52.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 172 100.0% - candid: distance delete 198 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 905 upper limits, 1081 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 2057 upper limits, 2324 assignments. - candid: distance unique 918 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 172 upper limits, 198 assignments. - candid: distance unique 61 duplicate distance constraints deleted. - candid: distance multiple 683 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1472 upper limits, 1787 assignments. - candid: caltab Distance constraints: -2.99 A: 118 8.0% 3.00-3.99 A: 829 56.3% 4.00-4.99 A: 508 34.5% 5.00-5.99 A: 17 1.2% 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, 1787 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 31 s, f = 6.36419. Structure annealed in 37 s, f = 8.29733. Structure annealed in 37 s, f = 5.48084. Structure annealed in 38 s, f = 7.97694. Structure annealed in 37 s, f = 4.90913. Structure annealed in 37 s, f = 5.54267. Structure annealed in 38 s, f = 7.76469. Structure annealed in 38 s, f = 8.15726. Structure annealed in 39 s, f = 4.82342. Structure annealed in 38 s, f = 9.13697. Structure annealed in 38 s, f = 8.96939. Structure annealed in 37 s, f = 6.80394. Structure annealed in 37 s, f = 7.28652. Structure annealed in 37 s, f = 17.1879. Structure annealed in 37 s, f = 6.33485. Structure annealed in 38 s, f = 28.2217. Structure annealed in 37 s, f = 10.8657. Structure annealed in 37 s, f = 7.82753. Structure annealed in 37 s, f = 6.15060. Structure annealed in 37 s, f = 5.61726. Structure annealed in 37 s, f = 6.97774. Structure annealed in 37 s, f = 11.2621. Structure annealed in 37 s, f = 6.54994. Structure annealed in 38 s, f = 9.50751. Structure annealed in 39 s, f = 8.64107. Structure annealed in 31 s, f = 7.51373. Structure annealed in 36 s, f = 7.60678. Structure annealed in 36 s, f = 6.59697. Structure annealed in 37 s, f = 6.03495. Structure annealed in 37 s, f = 3.99053. Structure annealed in 37 s, f = 5.18596. Structure annealed in 37 s, f = 7.13775. Structure annealed in 38 s, f = 5.67627. Structure annealed in 38 s, f = 17.1766. Structure annealed in 37 s, f = 7.41389. Structure annealed in 38 s, f = 5.33987. Structure annealed in 38 s, f = 8.02405. Structure annealed in 37 s, f = 6.37170. Structure annealed in 38 s, f = 7.74677. Structure annealed in 38 s, f = 5.07363. Structure annealed in 37 s, f = 6.65076. Structure annealed in 38 s, f = 8.47156. Structure annealed in 37 s, f = 4.48222. Structure annealed in 38 s, f = 8.58574. Structure annealed in 38 s, f = 7.72243. Structure annealed in 38 s, f = 6.30590. Structure annealed in 39 s, f = 9.73039. Structure annealed in 38 s, f = 20.8534. Structure annealed in 38 s, f = 32.9184. Structure annealed in 39 s, f = 8.33557. Structure annealed in 31 s, f = 11.2720. Structure annealed in 37 s, f = 22.9491. Structure annealed in 37 s, f = 10.8480. Structure annealed in 37 s, f = 5.18913. Structure annealed in 37 s, f = 6.22825. Structure annealed in 37 s, f = 24.5923. Structure annealed in 37 s, f = 6.41057. Structure annealed in 38 s, f = 8.18667. Structure annealed in 37 s, f = 7.10136. Structure annealed in 37 s, f = 6.42486. Structure annealed in 38 s, f = 6.86223. Structure annealed in 37 s, f = 7.11134. Structure annealed in 38 s, f = 14.0421. Structure annealed in 38 s, f = 15.0245. Structure annealed in 37 s, f = 5.61492. Structure annealed in 38 s, f = 8.46982. Structure annealed in 38 s, f = 7.81943. Structure annealed in 37 s, f = 7.29428. Structure annealed in 38 s, f = 10.7896. Structure annealed in 38 s, f = 6.16647. Structure annealed in 38 s, f = 9.48075. Structure annealed in 38 s, f = 4.97593. Structure annealed in 39 s, f = 9.16329. Structure annealed in 39 s, f = 7.02009. Structure annealed in 39 s, f = 7.80665. Structure annealed in 30 s, f = 8.41889. Structure annealed in 37 s, f = 37.2892. Structure annealed in 37 s, f = 10.1300. Structure annealed in 37 s, f = 27.4534. Structure annealed in 36 s, f = 5.72743. Structure annealed in 37 s, f = 4.25109. Structure annealed in 37 s, f = 16.2135. Structure annealed in 37 s, f = 6.53618. Structure annealed in 37 s, f = 4.94523. Structure annealed in 37 s, f = 7.22448. Structure annealed in 37 s, f = 8.16786. Structure annealed in 38 s, f = 8.60710. Structure annealed in 38 s, f = 9.59332. Structure annealed in 37 s, f = 8.27108. Structure annealed in 38 s, f = 4.50209. Structure annealed in 37 s, f = 7.78154. Structure annealed in 38 s, f = 7.22682. Structure annealed in 38 s, f = 4.91894. Structure annealed in 38 s, f = 9.72500. Structure annealed in 37 s, f = 7.81429. Structure annealed in 38 s, f = 22.8515. Structure annealed in 39 s, f = 9.30093. Structure annealed in 38 s, f = 4.48427. Structure annealed in 38 s, f = 5.74997. Structure annealed in 39 s, f = 7.48665. 100 structures finished in 158 s (1 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 3.99 55 14.7 0.40 2 7.1 0.29 3 101.6 6.66 2 4.25 44 13.3 0.54 1 7.3 0.29 5 121.0 12.78 3 4.48 52 14.2 0.58 2 7.9 0.26 4 113.0 14.78 4 4.48 49 13.9 0.55 4 8.5 0.25 4 114.0 12.31 5 4.50 48 14.5 0.54 3 8.1 0.25 3 118.8 12.64 6 4.82 51 14.5 0.50 3 7.4 0.29 7 129.1 13.39 7 4.91 45 13.5 1.10 0 6.0 0.18 5 111.9 14.15 8 4.92 52 15.1 0.54 2 7.5 0.26 4 108.6 16.14 9 4.95 63 16.4 0.61 1 8.5 0.29 4 120.1 11.72 10 4.98 49 14.2 0.62 2 7.7 0.24 5 115.5 11.78 11 5.07 67 16.8 0.46 4 8.3 0.29 4 120.8 11.36 12 5.19 62 16.3 0.44 6 9.5 0.26 3 99.4 11.05 13 5.19 52 16.1 0.78 1 7.5 0.23 3 103.3 10.95 14 5.34 50 15.7 0.62 6 7.9 0.38 5 121.0 13.82 15 5.48 49 15.5 0.55 4 8.9 0.24 5 110.5 14.36 16 5.54 65 18.0 0.63 2 7.9 0.30 5 120.3 6.81 17 5.61 53 15.3 0.55 4 8.8 0.36 8 134.6 12.18 18 5.62 67 16.1 0.51 5 9.7 0.29 7 161.0 11.64 19 5.68 62 16.7 0.62 2 8.7 0.23 3 115.8 10.73 20 5.73 54 15.5 0.43 4 10.7 0.30 6 129.3 7.34 Ave 5.04 54 15.3 0.58 3 8.2 0.27 5 118.5 11.83 +/- 0.49 7 1.2 0.15 2 1.0 0.04 1 13.2 2.47 Min 3.99 44 13.3 0.40 0 6.0 0.18 3 99.4 6.66 Max 5.73 67 18.0 1.10 6 10.7 0.38 8 161.0 16.14 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, 1787 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 : 55 with assignment : 1048 with unique assignment : 1048 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 : 919 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.9 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 : 2221 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 2700 without assignment : 112 with assignment : 2588 with unique assignment : 2588 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1571 with compatible reference assignment : 0 with incompatible reference assignment : 33 with additional reference assignment : 1 with additional assignment : 984 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.7 QD2 LEU 40 4.2 QG2 VAL 41 2.9 HN LYS+ 65 3.0 QG2 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 : 204 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 24 with assignment : 220 with unique assignment : 220 with multiple assignment : 0 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 188 Atoms with eliminated volume contribution > 2.5: QD PHE 97 2.6 - 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 1.33E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2700 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.07E+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 1.20E+09 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, 1014 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" 885 upper limits added, 0/3 at lower/upper bound, average 3.96 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 885 upper limits, 885 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 452 51.1% 4.00-4.99 A: 397 44.9% 5.00-5.99 A: 16 1.8% 6.00- A: 0 0.0% All: 885 100.0% - 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, 2501 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 3.65E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2036 upper limits added, 46/23 at lower/upper bound, average 3.55 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 2036 upper limits, 2036 assignments. - candid: caltab Distance constraints: -2.99 A: 343 16.8% 3.00-3.99 A: 1268 62.3% 4.00-4.99 A: 380 18.7% 5.00-5.99 A: 45 2.2% 6.00- A: 0 0.0% All: 2036 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, 201 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 5.42E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 169 upper limits added, 0/0 at lower/upper bound, average 3.99 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 169 upper limits, 169 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 78 46.2% 4.00-4.99 A: 90 53.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 169 100.0% - candid: distance delete 169 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 885 upper limits, 885 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 2036 upper limits, 2036 assignments. - candid: distance unique 1062 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 169 upper limits, 169 assignments. - candid: distance unique 74 duplicate distance constraints deleted. - candid: distance multiple 610 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1344 upper limits, 1344 assignments. - candid: caltab Distance constraints: -2.99 A: 104 7.7% 3.00-3.99 A: 742 55.2% 4.00-4.99 A: 477 35.5% 5.00-5.99 A: 21 1.6% 6.00- A: 0 0.0% All: 1344 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, 1344 upper limits, 1344 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 28 s, f = 8.07138. Structure annealed in 35 s, f = 6.02519. Structure annealed in 35 s, f = 33.6216. Structure annealed in 36 s, f = 8.48495. Structure annealed in 37 s, f = 4.34611. Structure annealed in 36 s, f = 9.11490. Structure annealed in 36 s, f = 6.88745. Structure annealed in 35 s, f = 6.33957. Structure annealed in 35 s, f = 9.13181. Structure annealed in 36 s, f = 7.20332. Structure annealed in 36 s, f = 7.30122. Structure annealed in 36 s, f = 14.6575. Structure annealed in 35 s, f = 5.39909. Structure annealed in 36 s, f = 11.7305. Structure annealed in 35 s, f = 22.5394. Structure annealed in 35 s, f = 8.83659. Structure annealed in 35 s, f = 5.74915. Structure annealed in 34 s, f = 5.15799. Structure annealed in 34 s, f = 4.87988. Structure annealed in 35 s, f = 7.52699. Structure annealed in 35 s, f = 4.81241. Structure annealed in 35 s, f = 18.5648. Structure annealed in 35 s, f = 5.23796. Structure annealed in 35 s, f = 5.10248. Structure annealed in 36 s, f = 8.63185. Structure annealed in 28 s, f = 7.62747. Structure annealed in 35 s, f = 11.5312. Structure annealed in 35 s, f = 4.98660. Structure annealed in 35 s, f = 5.81476. Structure annealed in 35 s, f = 7.90985. Structure annealed in 35 s, f = 60.7845. Structure annealed in 35 s, f = 4.44425. Structure annealed in 35 s, f = 21.6157. Structure annealed in 35 s, f = 34.0863. Structure annealed in 35 s, f = 6.77610. Structure annealed in 35 s, f = 4.89666. Structure annealed in 35 s, f = 6.97308. Structure annealed in 35 s, f = 8.90704. Structure annealed in 35 s, f = 8.55709. Structure annealed in 35 s, f = 7.84939. Structure annealed in 36 s, f = 11.0013. Structure annealed in 36 s, f = 7.28444. Structure annealed in 36 s, f = 7.13391. Structure annealed in 35 s, f = 7.61711. Structure annealed in 35 s, f = 22.6722. Structure annealed in 36 s, f = 75.0454. Structure annealed in 36 s, f = 21.3180. Structure annealed in 35 s, f = 9.61135. Structure annealed in 36 s, f = 6.97877. Structure annealed in 37 s, f = 4.56995. Structure annealed in 28 s, f = 5.68936. Structure annealed in 35 s, f = 7.88576. Structure annealed in 35 s, f = 20.5338. Structure annealed in 35 s, f = 6.97780. Structure annealed in 35 s, f = 22.6842. Structure annealed in 35 s, f = 22.3034. Structure annealed in 34 s, f = 5.37232. Structure annealed in 34 s, f = 5.39660. Structure annealed in 35 s, f = 3.57162. Structure annealed in 34 s, f = 4.37360. Structure annealed in 35 s, f = 5.92692. Structure annealed in 35 s, f = 4.74010. Structure annealed in 35 s, f = 7.34307. Structure annealed in 35 s, f = 13.8682. Structure annealed in 36 s, f = 6.99289. Structure annealed in 35 s, f = 9.35373. Structure annealed in 35 s, f = 6.61330. Structure annealed in 35 s, f = 4.68651. Structure annealed in 36 s, f = 24.7566. Structure annealed in 36 s, f = 8.27460. Structure annealed in 35 s, f = 4.03345. Structure annealed in 36 s, f = 6.70446. Structure annealed in 36 s, f = 4.36639. Structure annealed in 36 s, f = 22.8770. Structure annealed in 36 s, f = 4.99636. Structure annealed in 29 s, f = 4.16911. Structure annealed in 35 s, f = 22.6873. Structure annealed in 35 s, f = 8.62773. Structure annealed in 35 s, f = 5.26684. Structure annealed in 34 s, f = 4.17685. Structure annealed in 35 s, f = 13.3856. Structure annealed in 35 s, f = 8.32339. Structure annealed in 35 s, f = 8.50277. Structure annealed in 35 s, f = 7.36634. Structure annealed in 35 s, f = 8.51621. Structure annealed in 35 s, f = 7.50748. Structure annealed in 35 s, f = 9.76506. Structure annealed in 35 s, f = 6.86374. Structure annealed in 35 s, f = 9.53308. Structure annealed in 35 s, f = 7.59430. Structure annealed in 35 s, f = 6.77129. Structure annealed in 35 s, f = 4.80169. Structure annealed in 35 s, f = 4.57433. Structure annealed in 35 s, f = 6.12853. Structure annealed in 35 s, f = 19.8615. Structure annealed in 36 s, f = 9.30639. Structure annealed in 35 s, f = 4.65588. Structure annealed in 36 s, f = 5.76985. Structure annealed in 36 s, f = 7.95227. Structure annealed in 36 s, f = 22.0803. 100 structures finished in 147 s (1 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.57 46 12.9 0.41 3 7.2 0.25 2 81.4 8.59 2 4.03 51 14.2 0.50 3 7.0 0.22 3 87.8 10.36 3 4.17 61 16.3 0.42 1 6.3 0.28 3 86.9 8.89 4 4.18 52 14.5 0.44 1 6.7 0.21 3 84.9 11.86 5 4.35 56 14.3 0.76 2 6.4 0.23 6 115.8 13.06 6 4.37 53 15.3 0.36 1 8.2 0.23 3 81.7 10.94 7 4.37 49 13.8 0.47 1 7.7 0.28 6 104.5 12.57 8 4.44 57 14.5 0.49 3 6.6 0.33 3 83.2 7.96 9 4.57 50 14.1 0.49 3 7.6 0.24 4 96.0 13.29 10 4.57 57 15.5 0.54 0 6.7 0.20 1 105.7 10.70 11 4.66 55 14.8 0.53 0 6.7 0.19 5 123.8 13.37 12 4.69 62 16.4 0.54 0 6.4 0.19 3 81.7 13.02 13 4.74 62 16.2 0.53 2 7.2 0.22 4 81.0 9.28 14 4.80 63 16.1 0.66 0 7.7 0.18 4 103.0 12.54 15 4.81 65 17.0 0.53 2 8.4 0.25 3 96.9 13.87 16 4.88 59 16.0 0.56 0 8.9 0.20 3 117.9 11.87 17 4.90 59 16.7 0.62 2 7.5 0.23 1 84.0 9.27 18 4.99 69 18.4 0.39 0 7.4 0.19 3 121.8 12.71 19 5.00 63 15.9 0.43 2 8.3 0.27 5 112.0 12.32 20 5.10 58 16.1 0.50 5 8.1 0.28 3 104.2 10.38 Ave 4.56 57 15.5 0.51 2 7.3 0.23 3 97.7 11.34 +/- 0.37 6 1.3 0.09 1 0.7 0.04 1 14.5 1.77 Min 3.57 46 12.9 0.36 0 6.3 0.18 1 81.0 7.96 Max 5.10 69 18.4 0.76 5 8.9 0.33 6 123.8 13.87 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 08-Jun-2004 21:34:37