11-Aug-2004 16:33:32 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "at3g51030.seq" read, 124 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID: candid peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold calc ulation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_edit2,c13no_edit2,c13noar prot=at3g51030_unfold ------------------------------------------------------------ Peak list : n15no_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks n15no_edit2 Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CA ALA 57 57.398 47.150 57.300 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 HN VAL 83 6.591 6.680 10.150 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CA ILE 119 66.884 55.200 66.600 14 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_edit2 Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no_edit2 Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2950 of 9521 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.03E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 920 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no_edit2-cycle1.upl Distance constraint file "n15no_edit2-cycle1.upl" written, 920 upper limits, 2754 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.3% 3.00-3.99 A: 472 51.3% 4.00-4.99 A: 422 45.9% 5.00-5.99 A: 5 0.5% 6.00- A: 0 0.0% All: 920 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 5910 of 9521 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.93E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2146 upper limits added, 36/29 at lower/upper bound, average 3.73 A. - candid: write upl c13no_edit2-cycle1.upl Distance constraint file "c13no_edit2-cycle1.upl" written, 2146 upper limits, 5144 assignments. - candid: caltab Distance constraints: -2.99 A: 247 11.5% 3.00-3.99 A: 1189 55.4% 4.00-4.99 A: 648 30.2% 5.00-5.99 A: 62 2.9% 6.00- A: 0 0.0% All: 2146 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 661 of 9521 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.73E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 185 upper limits added, 1/0 at lower/upper bound, average 3.57 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 185 upper limits, 605 assignments. - candid: caltab Distance constraints: -2.99 A: 13 7.0% 3.00-3.99 A: 157 84.9% 4.00-4.99 A: 15 8.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 185 100.0% - candid: distance delete 605 distance constraints deleted. - candid: read upl n15no_edit2-cycle1.upl append Distance constraint file "n15no_edit2-cycle1.upl" read, 920 upper limits, 2754 assignments. - candid: read upl c13no_edit2-cycle1.upl append Distance constraint file "c13no_edit2-cycle1.upl" read, 2146 upper limits, 5144 assignments. - candid: distance unique 244 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 185 upper limits, 605 assignments. - candid: distance unique 5 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 351 of 3002 distance constraints, 1170 of 8146 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 351 constraints: 3 unchanged, 348 combined, 0 deleted. - candid: distance select "*, *" 3002 of 3002 distance constraints, 9387 of 9387 assignments selected. - candid: distance multiple 1079 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1923 upper limits, 7136 assignments. - candid: caltab Distance constraints: -2.99 A: 90 4.7% 3.00-3.99 A: 1267 65.9% 4.00-4.99 A: 540 28.1% 5.00-5.99 A: 26 1.4% 6.00- A: 0 0.0% All: 1923 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1923 upper limits, 7136 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 60 s, f = 142.779. Structure annealed in 60 s, f = 86.0187. Structure annealed in 63 s, f = 210.115. Structure annealed in 61 s, f = 107.655. Structure annealed in 62 s, f = 123.283. Structure annealed in 62 s, f = 154.542. Structure annealed in 62 s, f = 153.979. Structure annealed in 62 s, f = 100.918. Structure annealed in 62 s, f = 91.7184. Structure annealed in 61 s, f = 70.0064. Structure annealed in 62 s, f = 155.971. Structure annealed in 62 s, f = 180.874. Structure annealed in 61 s, f = 51.1059. Structure annealed in 63 s, f = 165.490. Structure annealed in 63 s, f = 145.775. Structure annealed in 63 s, f = 141.311. Structure annealed in 61 s, f = 158.436. Structure annealed in 60 s, f = 88.5080. Structure annealed in 62 s, f = 144.134. Structure annealed in 63 s, f = 163.534. Structure annealed in 62 s, f = 214.782. Structure annealed in 62 s, f = 131.908. Structure annealed in 62 s, f = 178.613. Structure annealed in 63 s, f = 140.515. Structure annealed in 62 s, f = 113.897. Structure annealed in 61 s, f = 51.3635. Structure annealed in 61 s, f = 104.939. Structure annealed in 63 s, f = 190.180. Structure annealed in 61 s, f = 75.7528. Structure annealed in 63 s, f = 186.732. Structure annealed in 62 s, f = 120.838. Structure annealed in 62 s, f = 167.583. Structure annealed in 60 s, f = 158.024. Structure annealed in 60 s, f = 97.9244. Structure annealed in 62 s, f = 148.266. Structure annealed in 62 s, f = 179.298. Structure annealed in 63 s, f = 147.843. Structure annealed in 62 s, f = 156.635. Structure annealed in 62 s, f = 155.572. Structure annealed in 61 s, f = 127.983. Structure annealed in 62 s, f = 141.640. Structure annealed in 62 s, f = 106.557. Structure annealed in 62 s, f = 126.595. Structure annealed in 63 s, f = 164.798. Structure annealed in 63 s, f = 156.414. Structure annealed in 62 s, f = 145.608. Structure annealed in 63 s, f = 194.851. Structure annealed in 63 s, f = 144.699. Structure annealed in 61 s, f = 113.066. Structure annealed in 60 s, f = 91.4677. Structure annealed in 62 s, f = 152.597. Structure annealed in 62 s, f = 144.997. Structure annealed in 61 s, f = 88.3457. Structure annealed in 62 s, f = 125.644. Structure annealed in 62 s, f = 159.072. Structure annealed in 61 s, f = 103.830. Structure annealed in 62 s, f = 140.859. Structure annealed in 62 s, f = 167.098. Structure annealed in 62 s, f = 95.5048. Structure annealed in 62 s, f = 122.133. Structure annealed in 62 s, f = 137.615. Structure annealed in 63 s, f = 146.865. Structure annealed in 62 s, f = 117.811. Structure annealed in 62 s, f = 143.563. Structure annealed in 61 s, f = 180.648. Structure annealed in 60 s, f = 121.191. Structure annealed in 61 s, f = 91.2142. Structure annealed in 62 s, f = 155.102. Structure annealed in 62 s, f = 180.806. Structure annealed in 62 s, f = 107.068. Structure annealed in 62 s, f = 141.173. Structure annealed in 62 s, f = 151.244. Structure annealed in 62 s, f = 157.236. Structure annealed in 63 s, f = 191.824. Structure annealed in 63 s, f = 158.437. Structure annealed in 63 s, f = 248.449. Structure annealed in 63 s, f = 134.114. Structure annealed in 62 s, f = 117.192. Structure annealed in 62 s, f = 113.282. Structure annealed in 62 s, f = 113.826. Structure annealed in 60 s, f = 105.183. Structure annealed in 61 s, f = 176.192. Structure annealed in 61 s, f = 94.3035. Structure annealed in 62 s, f = 140.117. Structure annealed in 63 s, f = 176.479. Structure annealed in 61 s, f = 75.9882. Structure annealed in 61 s, f = 123.995. Structure annealed in 62 s, f = 111.481. Structure annealed in 63 s, f = 160.395. Structure annealed in 62 s, f = 167.334. Structure annealed in 62 s, f = 121.450. Structure annealed in 62 s, f = 178.707. Structure annealed in 62 s, f = 148.673. Structure annealed in 61 s, f = 54.6088. Structure annealed in 62 s, f = 149.589. Structure annealed in 62 s, f = 115.150. Structure annealed in 62 s, f = 167.384. Structure annealed in 61 s, f = 87.4004. Structure annealed in 49 s, f = 114.326. Structure annealed in 48 s, f = 131.070. 100 structures finished in 426 s (4 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 51.11 2 59.9 1.87 21 25.5 0.59 31 511.2 26.49 2 51.36 3 60.0 1.97 18 28.5 0.52 28 475.6 28.41 3 54.61 2 65.3 2.04 21 28.4 0.48 30 491.5 32.04 4 70.01 2 68.7 2.11 43 37.1 0.72 41 689.6 42.19 5 75.75 4 82.1 2.23 39 34.9 0.60 32 533.4 26.81 6 75.99 2 79.9 1.64 41 39.2 0.62 45 689.5 47.96 7 86.02 3 82.1 2.38 54 45.9 0.69 40 618.6 33.70 8 87.40 1 94.1 1.68 49 42.1 0.55 54 751.6 43.26 9 88.35 2 87.5 2.15 54 45.8 0.84 41 650.2 30.80 10 88.51 4 85.3 2.19 54 41.8 0.62 45 733.4 30.45 11 91.21 2 95.0 1.67 49 43.2 0.90 56 731.1 38.02 12 91.47 3 92.2 2.10 60 47.2 0.59 49 691.4 41.60 13 91.72 4 94.7 2.06 58 45.6 0.55 38 579.0 45.72 14 94.30 3 92.0 1.71 51 44.4 0.66 59 907.1 62.17 15 95.50 2 89.9 2.18 52 43.2 0.56 45 805.4 45.35 16 97.92 3 90.8 1.79 69 51.8 0.67 49 780.5 33.85 17 100.92 3 98.9 1.68 57 46.6 0.71 52 843.2 54.61 18 103.83 2 89.4 2.72 61 44.5 0.69 47 752.5 64.15 19 104.94 2 90.7 2.73 59 44.1 0.54 51 894.0 83.20 20 105.18 2 91.4 1.98 64 47.6 0.98 44 800.4 47.95 Ave 85.31 3 84.5 2.04 49 41.4 0.65 44 696.5 42.94 +/- 16.62 1 11.6 0.31 14 6.9 0.13 9 126.0 14.14 Min 51.11 1 59.9 1.64 18 25.5 0.48 28 475.6 26.49 Max 105.18 4 98.9 2.73 69 51.8 0.98 59 907.1 83.20 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1923 upper limits, 7136 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 441 with multiple volume contributions : 522 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 38 with assignment : 1056 with unique assignment : 549 with multiple assignment : 507 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 : 927 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1223 with multiple volume contributions : 1007 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 83 with assignment : 2616 with unique assignment : 1529 with multiple assignment : 1087 with reference assignment : 1605 with identical reference assignment : 1019 with compatible reference assignment : 578 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1011 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 2.8 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 72 with multiple volume contributions : 128 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 103 with multiple assignment : 119 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 2009 of 7091 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.02E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4541 of 7091 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.97E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 541 of 7091 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.24E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7091 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1906 of 6832 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.78E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 916 upper limits added, 0/1 at lower/upper bound, average 3.84 A. - candid: write upl n15no_edit2-cycle2.upl Distance constraint file "n15no_edit2-cycle2.upl" written, 916 upper limits, 1706 assignments. - candid: caltab Distance constraints: -2.99 A: 39 4.3% 3.00-3.99 A: 502 54.8% 4.00-4.99 A: 373 40.7% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 916 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4408 of 6832 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.85E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2124 upper limits added, 79/20 at lower/upper bound, average 3.41 A. - candid: write upl c13no_edit2-cycle2.upl Distance constraint file "c13no_edit2-cycle2.upl" written, 2124 upper limits, 3620 assignments. - candid: caltab Distance constraints: -2.99 A: 491 23.1% 3.00-3.99 A: 1377 64.8% 4.00-4.99 A: 223 10.5% 5.00-5.99 A: 32 1.5% 6.00- A: 0 0.0% All: 2124 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 518 of 6832 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 187 upper limits added, 0/1 at lower/upper bound, average 4.55 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 187 upper limits, 464 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 22 11.8% 4.00-4.99 A: 133 71.1% 5.00-5.99 A: 32 17.1% 6.00- A: 0 0.0% All: 187 100.0% - candid: distance delete 464 distance constraints deleted. - candid: read upl n15no_edit2-cycle2.upl append Distance constraint file "n15no_edit2-cycle2.upl" read, 916 upper limits, 1706 assignments. - candid: read upl c13no_edit2-cycle2.upl append Distance constraint file "c13no_edit2-cycle2.upl" read, 2124 upper limits, 3620 assignments. - candid: distance unique 505 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 187 upper limits, 464 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 304 of 2695 distance constraints, 867 of 5171 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 304 constraints: 0 unchanged, 304 combined, 0 deleted. - candid: distance select "*, *" 2695 of 2695 distance constraints, 6038 of 6038 assignments selected. - candid: distance multiple 801 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1894 upper limits, 4776 assignments. - candid: caltab Distance constraints: -2.99 A: 245 12.9% 3.00-3.99 A: 1213 64.0% 4.00-4.99 A: 401 21.2% 5.00-5.99 A: 34 1.8% 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, 4776 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 53 s, f = 153.428. Structure annealed in 53 s, f = 202.725. Structure annealed in 53 s, f = 78.1919. Structure annealed in 53 s, f = 59.3177. Structure annealed in 54 s, f = 114.694. Structure annealed in 53 s, f = 137.636. Structure annealed in 53 s, f = 94.6671. Structure annealed in 53 s, f = 79.6084. Structure annealed in 53 s, f = 190.433. Structure annealed in 54 s, f = 202.404. Structure annealed in 54 s, f = 130.236. Structure annealed in 53 s, f = 50.1662. Structure annealed in 54 s, f = 189.554. Structure annealed in 53 s, f = 68.1922. Structure annealed in 54 s, f = 179.837. Structure annealed in 54 s, f = 221.329. Structure annealed in 52 s, f = 86.2004. Structure annealed in 53 s, f = 210.530. Structure annealed in 52 s, f = 91.3528. Structure annealed in 51 s, f = 59.4298. Structure annealed in 53 s, f = 111.615. Structure annealed in 52 s, f = 49.6684. Structure annealed in 53 s, f = 127.141. Structure annealed in 53 s, f = 84.7308. Structure annealed in 53 s, f = 98.3004. Structure annealed in 53 s, f = 85.0106. Structure annealed in 53 s, f = 55.1970. Structure annealed in 54 s, f = 165.639. Structure annealed in 54 s, f = 118.718. Structure annealed in 53 s, f = 56.0751. Structure annealed in 53 s, f = 129.635. Structure annealed in 52 s, f = 73.4812. Structure annealed in 51 s, f = 61.5734. Structure annealed in 51 s, f = 133.558. Structure annealed in 52 s, f = 50.8568. Structure annealed in 53 s, f = 149.946. Structure annealed in 53 s, f = 115.564. Structure annealed in 53 s, f = 128.782. Structure annealed in 53 s, f = 58.6549. Structure annealed in 54 s, f = 184.181. Structure annealed in 53 s, f = 128.692. Structure annealed in 53 s, f = 60.5104. Structure annealed in 53 s, f = 147.847. Structure annealed in 53 s, f = 104.978. Structure annealed in 54 s, f = 167.604. Structure annealed in 54 s, f = 190.461. Structure annealed in 53 s, f = 68.9447. Structure annealed in 53 s, f = 184.146. Structure annealed in 52 s, f = 76.5683. Structure annealed in 52 s, f = 91.5083. Structure annealed in 54 s, f = 147.658. Structure annealed in 53 s, f = 106.007. Structure annealed in 52 s, f = 70.2202. Structure annealed in 52 s, f = 69.9300. Structure annealed in 53 s, f = 170.853. Structure annealed in 52 s, f = 60.7575. Structure annealed in 54 s, f = 171.228. Structure annealed in 54 s, f = 158.743. Structure annealed in 53 s, f = 109.553. Structure annealed in 54 s, f = 156.515. Structure annealed in 54 s, f = 238.058. Structure annealed in 53 s, f = 56.9735. Structure annealed in 54 s, f = 170.900. Structure annealed in 53 s, f = 132.229. Structure annealed in 52 s, f = 121.935. Structure annealed in 52 s, f = 117.269. Structure annealed in 53 s, f = 68.5526. Structure annealed in 52 s, f = 58.9996. Structure annealed in 52 s, f = 63.7596. Structure annealed in 54 s, f = 167.487. Structure annealed in 54 s, f = 195.710. Structure annealed in 53 s, f = 112.223. Structure annealed in 54 s, f = 115.490. Structure annealed in 53 s, f = 63.1428. Structure annealed in 53 s, f = 63.3990. Structure annealed in 53 s, f = 53.0601. Structure annealed in 53 s, f = 130.586. Structure annealed in 53 s, f = 67.8590. Structure annealed in 53 s, f = 64.5500. Structure annealed in 53 s, f = 90.8143. Structure annealed in 52 s, f = 67.7440. Structure annealed in 52 s, f = 140.187. Structure annealed in 54 s, f = 190.246. Structure annealed in 53 s, f = 138.744. Structure annealed in 53 s, f = 126.868. Structure annealed in 54 s, f = 203.092. Structure annealed in 53 s, f = 54.4090. Structure annealed in 54 s, f = 187.415. Structure annealed in 54 s, f = 177.521. Structure annealed in 53 s, f = 102.430. Structure annealed in 54 s, f = 148.695. Structure annealed in 54 s, f = 210.773. Structure annealed in 54 s, f = 139.352. Structure annealed in 53 s, f = 155.436. Structure annealed in 53 s, f = 118.082. Structure annealed in 53 s, f = 55.5918. Structure annealed in 52 s, f = 153.671. Structure annealed in 51 s, f = 49.9625. Structure annealed in 42 s, f = 71.8868. Structure annealed in 41 s, f = 164.466. 100 structures finished in 365 s (3 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 49.67 8 69.9 1.60 17 23.8 0.53 32 494.9 27.49 2 49.96 8 69.2 1.69 26 28.3 0.39 30 494.5 30.70 3 50.17 10 72.5 1.51 17 25.1 0.35 35 519.2 27.93 4 50.86 8 70.4 1.68 17 24.3 0.43 31 490.6 30.84 5 53.06 10 76.3 1.84 17 25.0 0.36 25 433.9 23.05 6 54.41 9 74.3 1.65 21 28.5 0.42 20 422.8 29.50 7 55.20 9 78.2 1.52 21 30.2 0.42 35 501.2 31.32 8 55.59 8 76.6 2.56 18 26.2 0.41 27 445.9 22.10 9 56.08 10 75.1 1.76 25 26.9 0.40 34 505.6 31.40 10 56.97 9 82.4 1.67 29 29.0 0.41 38 521.2 31.99 11 58.65 12 75.2 1.57 27 31.4 0.46 34 484.9 28.09 12 59.00 9 79.8 2.59 17 29.5 0.37 37 459.1 23.50 13 59.32 15 82.9 1.38 19 25.7 0.46 32 504.8 32.89 14 59.43 13 81.4 1.66 23 27.8 0.45 34 488.5 31.45 15 60.51 9 80.6 1.75 18 29.5 0.56 37 525.6 25.69 16 60.76 11 76.6 1.77 35 35.3 0.55 36 501.2 24.01 17 61.57 12 82.4 1.63 24 30.6 0.41 39 558.9 30.59 18 63.14 11 80.7 1.72 24 30.5 0.38 41 599.6 34.25 19 63.40 9 83.9 1.72 29 35.8 0.35 40 593.6 26.09 20 63.76 12 80.6 1.81 35 34.9 0.49 40 553.1 39.68 Ave 57.08 10 77.4 1.75 23 28.9 0.43 34 504.9 29.13 +/- 4.50 2 4.4 0.29 6 3.4 0.06 5 45.5 4.20 Min 49.67 8 69.2 1.38 17 23.8 0.35 20 422.8 22.10 Max 63.76 15 83.9 2.59 35 35.8 0.56 41 599.6 39.68 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, 4776 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 660 with multiple volume contributions : 303 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 43 with assignment : 1051 with unique assignment : 760 with multiple assignment : 291 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 : 922 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1742 with multiple volume contributions : 488 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 93 with assignment : 2606 with unique assignment : 2033 with multiple assignment : 573 with reference assignment : 1605 with identical reference assignment : 1271 with compatible reference assignment : 326 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1001 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 4.0 HN LYS+ 65 3.0 HZ PHE 72 3.0 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 109 with multiple volume contributions : 91 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 138 with multiple assignment : 84 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1436 of 5227 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.61E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3432 of 5227 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.45E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 359 of 5227 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.05E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5227 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1423 of 5164 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.11E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 901 upper limits added, 4/1 at lower/upper bound, average 3.70 A. - candid: write upl n15no_edit2-cycle3.upl Distance constraint file "n15no_edit2-cycle3.upl" written, 901 upper limits, 1208 assignments. - candid: caltab Distance constraints: -2.99 A: 68 7.5% 3.00-3.99 A: 551 61.2% 4.00-4.99 A: 281 31.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 901 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3393 of 5164 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.35E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2095 upper limits added, 111/17 at lower/upper bound, average 3.31 A. - candid: write upl c13no_edit2-cycle3.upl Distance constraint file "c13no_edit2-cycle3.upl" written, 2095 upper limits, 2576 assignments. - candid: caltab Distance constraints: -2.99 A: 611 29.2% 3.00-3.99 A: 1330 63.5% 4.00-4.99 A: 130 6.2% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2095 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 348 of 5164 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.83E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 182 upper limits added, 0/0 at lower/upper bound, average 4.26 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 182 upper limits, 289 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 48 26.4% 4.00-4.99 A: 132 72.5% 5.00-5.99 A: 1 0.5% 6.00- A: 0 0.0% All: 182 100.0% - candid: distance delete 289 distance constraints deleted. - candid: read upl n15no_edit2-cycle3.upl append Distance constraint file "n15no_edit2-cycle3.upl" read, 901 upper limits, 1208 assignments. - candid: read upl c13no_edit2-cycle3.upl append Distance constraint file "c13no_edit2-cycle3.upl" read, 2095 upper limits, 2576 assignments. - candid: distance unique 835 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 182 upper limits, 289 assignments. - candid: distance unique 43 duplicate distance constraints deleted. - candid: distance multiple 622 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1678 upper limits, 2387 assignments. - candid: caltab Distance constraints: -2.99 A: 282 16.8% 3.00-3.99 A: 1027 61.2% 4.00-4.99 A: 358 21.3% 5.00-5.99 A: 11 0.7% 6.00- A: 0 0.0% All: 1678 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, 1678 upper limits, 2387 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 41 s, f = 49.6201. Structure annealed in 41 s, f = 50.5380. Structure annealed in 42 s, f = 84.9746. Structure annealed in 42 s, f = 56.9740. Structure annealed in 42 s, f = 49.8487. Structure annealed in 42 s, f = 58.5851. Structure annealed in 43 s, f = 51.5841. Structure annealed in 42 s, f = 45.0847. Structure annealed in 41 s, f = 48.2872. Structure annealed in 42 s, f = 53.4659. Structure annealed in 43 s, f = 49.2585. Structure annealed in 42 s, f = 49.4721. Structure annealed in 42 s, f = 49.4404. Structure annealed in 42 s, f = 67.3830. Structure annealed in 42 s, f = 66.4794. Structure annealed in 42 s, f = 43.6657. Structure annealed in 41 s, f = 53.4555. Structure annealed in 42 s, f = 46.0357. Structure annealed in 41 s, f = 49.4134. Structure annealed in 42 s, f = 46.5832. Structure annealed in 42 s, f = 48.8653. Structure annealed in 42 s, f = 49.4685. Structure annealed in 45 s, f = 454.267. Structure annealed in 43 s, f = 69.9905. Structure annealed in 43 s, f = 48.9609. Structure annealed in 42 s, f = 51.9322. Structure annealed in 42 s, f = 47.6583. Structure annealed in 42 s, f = 71.6080. Structure annealed in 42 s, f = 43.4027. Structure annealed in 42 s, f = 50.9778. Structure annealed in 42 s, f = 50.2423. Structure annealed in 42 s, f = 52.6922. Structure annealed in 41 s, f = 65.5147. Structure annealed in 41 s, f = 57.5779. Structure annealed in 42 s, f = 54.5674. Structure annealed in 42 s, f = 73.1391. Structure annealed in 42 s, f = 50.5649. Structure annealed in 42 s, f = 45.8262. Structure annealed in 42 s, f = 46.9174. Structure annealed in 42 s, f = 49.7646. Structure annealed in 43 s, f = 53.1286. Structure annealed in 42 s, f = 51.1944. Structure annealed in 42 s, f = 54.0483. Structure annealed in 42 s, f = 48.0064. Structure annealed in 42 s, f = 44.7121. Structure annealed in 43 s, f = 53.0063. Structure annealed in 42 s, f = 65.5100. Structure annealed in 42 s, f = 70.1664. Structure annealed in 41 s, f = 45.7841. Structure annealed in 41 s, f = 49.9200. Structure annealed in 42 s, f = 49.0468. Structure annealed in 42 s, f = 66.6269. Structure annealed in 42 s, f = 45.4300. Structure annealed in 42 s, f = 45.5705. Structure annealed in 42 s, f = 51.5158. Structure annealed in 42 s, f = 50.3820. Structure annealed in 42 s, f = 46.3965. Structure annealed in 42 s, f = 42.5147. Structure annealed in 42 s, f = 47.5466. Structure annealed in 42 s, f = 50.7417. Structure annealed in 43 s, f = 45.8185. Structure annealed in 42 s, f = 112.427. Structure annealed in 42 s, f = 57.4775. Structure annealed in 42 s, f = 49.4491. Structure annealed in 41 s, f = 47.6171. Structure annealed in 42 s, f = 47.7219. Structure annealed in 41 s, f = 48.0350. Structure annealed in 42 s, f = 45.6837. Structure annealed in 42 s, f = 53.2833. Structure annealed in 42 s, f = 52.0505. Structure annealed in 42 s, f = 56.6495. Structure annealed in 43 s, f = 46.8838. Structure annealed in 43 s, f = 46.2855. Structure annealed in 42 s, f = 48.0020. Structure annealed in 42 s, f = 48.4314. Structure annealed in 42 s, f = 45.9617. Structure annealed in 42 s, f = 47.2250. Structure annealed in 42 s, f = 54.5089. Structure annealed in 43 s, f = 48.9175. Structure annealed in 42 s, f = 49.1064. Structure annealed in 41 s, f = 49.9469. Structure annealed in 41 s, f = 68.1830. Structure annealed in 44 s, f = 539.976. Structure annealed in 42 s, f = 61.8697. Structure annealed in 42 s, f = 50.7649. Structure annealed in 42 s, f = 46.0896. Structure annealed in 42 s, f = 48.8509. Structure annealed in 43 s, f = 54.1517. Structure annealed in 42 s, f = 54.1313. Structure annealed in 42 s, f = 43.1589. Structure annealed in 42 s, f = 50.3295. Structure annealed in 42 s, f = 54.4643. Structure annealed in 42 s, f = 46.0984. Structure annealed in 42 s, f = 54.3497. Structure annealed in 43 s, f = 56.1209. Structure annealed in 42 s, f = 50.3216. Structure annealed in 41 s, f = 51.1071. Structure annealed in 41 s, f = 48.0945. Structure annealed in 34 s, f = 46.4776. Structure annealed in 33 s, f = 52.8818. 100 structures finished in 291 s (2 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 42.51 23 76.8 1.36 15 26.2 0.37 20 281.6 15.93 2 43.16 19 81.1 1.38 10 27.6 0.34 25 301.8 16.38 3 43.40 23 74.9 1.43 19 26.3 0.41 21 310.0 17.77 4 43.67 24 79.7 1.12 17 28.7 0.39 23 317.8 15.50 5 44.84 26 83.5 1.10 16 25.2 0.40 24 311.9 16.88 6 45.08 23 76.8 1.37 22 28.6 0.36 29 356.4 15.97 7 45.43 26 80.5 1.42 26 30.1 0.38 22 319.9 17.90 8 45.57 24 78.1 1.52 25 27.8 0.38 19 292.4 16.70 9 45.68 20 82.2 1.53 23 28.2 0.38 24 299.3 16.42 10 45.78 23 80.4 1.51 21 27.3 0.35 23 303.0 14.02 11 45.82 25 79.1 1.41 27 27.6 0.35 24 307.2 16.31 12 45.83 24 81.8 1.47 16 26.6 0.28 24 362.0 16.01 13 45.96 25 82.3 1.31 18 25.7 0.41 24 341.6 15.00 14 46.04 26 79.6 1.16 28 26.9 0.39 19 310.2 18.47 15 46.09 26 81.6 1.31 18 26.6 0.34 24 310.5 18.46 16 46.10 29 81.9 1.16 31 27.6 0.50 17 283.1 17.44 17 46.29 28 81.8 1.27 24 30.5 0.39 23 313.5 15.75 18 46.40 22 81.7 1.21 27 28.4 0.33 23 319.5 18.72 19 46.48 26 81.1 1.11 21 28.9 0.41 19 277.3 14.90 20 46.58 24 82.6 1.59 20 26.2 0.34 19 333.6 17.76 Ave 45.34 24 80.4 1.34 21 27.6 0.37 22 312.6 16.61 +/- 1.17 2 2.2 0.15 5 1.4 0.04 3 22.0 1.27 Min 42.51 19 74.9 1.10 10 25.2 0.28 17 277.3 14.02 Max 46.58 29 83.5 1.59 31 30.5 0.50 29 362.0 18.72 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, 1678 upper limits, 2387 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 689 with multiple volume contributions : 274 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 43 with assignment : 1051 with unique assignment : 788 with multiple assignment : 263 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 : 922 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1794 with multiple volume contributions : 436 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 91 with assignment : 2608 with unique assignment : 2080 with multiple assignment : 528 with reference assignment : 1605 with identical reference assignment : 1286 with compatible reference assignment : 311 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1003 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD PHE 60 2.6 HN LYS+ 65 3.0 HZ PHE 72 2.6 QG2 VAL 107 2.8 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 128 with multiple volume contributions : 72 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 17 with assignment : 223 with unique assignment : 155 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 : 191 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1395 of 5077 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.15E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3362 of 5077 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.26E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 320 of 5077 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.25E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5077 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1386 of 5015 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.42E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 899 upper limits added, 7/1 at lower/upper bound, average 3.64 A. - candid: write upl n15no_edit2-cycle4.upl Distance constraint file "n15no_edit2-cycle4.upl" written, 899 upper limits, 1169 assignments. - candid: caltab Distance constraints: -2.99 A: 87 9.7% 3.00-3.99 A: 560 62.3% 4.00-4.99 A: 251 27.9% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 899 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3329 of 5015 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.05E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2075 upper limits added, 130/11 at lower/upper bound, average 3.23 A. - candid: write upl c13no_edit2-cycle4.upl Distance constraint file "c13no_edit2-cycle4.upl" written, 2075 upper limits, 2492 assignments. - candid: caltab Distance constraints: -2.99 A: 708 34.1% 3.00-3.99 A: 1248 60.1% 4.00-4.99 A: 96 4.6% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2075 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 300 of 5015 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.10E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 170 upper limits added, 0/0 at lower/upper bound, average 3.65 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 170 upper limits, 229 assignments. - candid: caltab Distance constraints: -2.99 A: 7 4.1% 3.00-3.99 A: 132 77.6% 4.00-4.99 A: 31 18.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 170 100.0% - candid: distance delete 229 distance constraints deleted. - candid: read upl n15no_edit2-cycle4.upl append Distance constraint file "n15no_edit2-cycle4.upl" read, 899 upper limits, 1169 assignments. - candid: read upl c13no_edit2-cycle4.upl append Distance constraint file "c13no_edit2-cycle4.upl" read, 2075 upper limits, 2492 assignments. - candid: distance unique 865 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 170 upper limits, 229 assignments. - candid: distance unique 48 duplicate distance constraints deleted. - candid: distance multiple 589 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1642 upper limits, 2194 assignments. - candid: caltab Distance constraints: -2.99 A: 358 21.8% 3.00-3.99 A: 1018 62.0% 4.00-4.99 A: 256 15.6% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1642 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, 1642 upper limits, 2194 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 40 s, f = 31.6338. Structure annealed in 40 s, f = 41.2568. Structure annealed in 41 s, f = 40.4041. Structure annealed in 40 s, f = 48.8895. Structure annealed in 41 s, f = 34.8113. Structure annealed in 41 s, f = 31.6796. Structure annealed in 41 s, f = 34.5668. Structure annealed in 41 s, f = 30.4500. Structure annealed in 41 s, f = 38.3544. Structure annealed in 41 s, f = 40.5065. Structure annealed in 41 s, f = 34.5337. Structure annealed in 41 s, f = 38.4828. Structure annealed in 41 s, f = 40.2920. Structure annealed in 41 s, f = 35.8422. Structure annealed in 41 s, f = 28.9123. Structure annealed in 41 s, f = 37.1106. Structure annealed in 40 s, f = 49.1769. Structure annealed in 40 s, f = 39.0763. Structure annealed in 41 s, f = 53.0676. Structure annealed in 41 s, f = 52.1695. Structure annealed in 41 s, f = 39.3583. Structure annealed in 41 s, f = 31.6925. Structure annealed in 41 s, f = 35.2413. Structure annealed in 41 s, f = 38.8279. Structure annealed in 41 s, f = 27.4350. Structure annealed in 41 s, f = 37.2692. Structure annealed in 41 s, f = 44.8506. Structure annealed in 41 s, f = 41.7876. Structure annealed in 41 s, f = 33.9304. Structure annealed in 41 s, f = 32.6511. Structure annealed in 41 s, f = 34.2102. Structure annealed in 41 s, f = 39.3593. Structure annealed in 40 s, f = 35.7179. Structure annealed in 40 s, f = 29.8726. Structure annealed in 40 s, f = 37.9796. Structure annealed in 41 s, f = 54.1015. Structure annealed in 41 s, f = 37.1441. Structure annealed in 40 s, f = 40.2201. Structure annealed in 41 s, f = 36.3535. Structure annealed in 41 s, f = 41.9614. Structure annealed in 42 s, f = 53.9517. Structure annealed in 41 s, f = 37.8526. Structure annealed in 41 s, f = 33.2441. Structure annealed in 41 s, f = 33.5102. Structure annealed in 41 s, f = 28.6687. Structure annealed in 40 s, f = 36.3876. Structure annealed in 41 s, f = 34.5498. Structure annealed in 41 s, f = 38.6540. Structure annealed in 40 s, f = 34.3654. Structure annealed in 40 s, f = 47.7185. Structure annealed in 40 s, f = 36.1758. Structure annealed in 41 s, f = 35.3843. Structure annealed in 41 s, f = 34.0249. Structure annealed in 41 s, f = 39.9744. Structure annealed in 41 s, f = 27.9164. Structure annealed in 41 s, f = 32.6677. Structure annealed in 41 s, f = 30.6249. Structure annealed in 41 s, f = 43.1888. Structure annealed in 41 s, f = 38.6310. Structure annealed in 41 s, f = 33.2269. Structure annealed in 41 s, f = 30.8246. Structure annealed in 41 s, f = 40.1693. Structure annealed in 41 s, f = 36.3777. Structure annealed in 41 s, f = 42.9063. Structure annealed in 40 s, f = 35.8735. Structure annealed in 40 s, f = 30.4853. Structure annealed in 40 s, f = 36.2927. Structure annealed in 40 s, f = 34.0014. Structure annealed in 40 s, f = 30.8813. Structure annealed in 42 s, f = 34.8942. Structure annealed in 41 s, f = 35.1480. Structure annealed in 41 s, f = 39.3064. Structure annealed in 42 s, f = 39.0122. Structure annealed in 41 s, f = 46.0588. Structure annealed in 41 s, f = 37.0749. Structure annealed in 41 s, f = 36.2549. Structure annealed in 40 s, f = 32.9451. Structure annealed in 41 s, f = 43.0209. Structure annealed in 41 s, f = 45.2436. Structure annealed in 41 s, f = 42.6409. Structure annealed in 40 s, f = 27.5560. Structure annealed in 40 s, f = 35.2942. Structure annealed in 40 s, f = 45.7855. Structure annealed in 41 s, f = 33.1149. Structure annealed in 41 s, f = 74.4864. Structure annealed in 41 s, f = 41.6775. Structure annealed in 41 s, f = 32.9309. Structure annealed in 41 s, f = 34.8568. Structure annealed in 41 s, f = 42.9542. Structure annealed in 41 s, f = 30.2682. Structure annealed in 41 s, f = 40.1667. Structure annealed in 40 s, f = 31.4639. Structure annealed in 41 s, f = 48.5134. Structure annealed in 41 s, f = 36.1303. Structure annealed in 41 s, f = 43.7548. Structure annealed in 40 s, f = 35.8447. Structure annealed in 40 s, f = 33.1258. Structure annealed in 40 s, f = 31.3220. Structure annealed in 33 s, f = 52.3166. Structure annealed in 33 s, f = 36.6721. 100 structures finished in 281 s (2 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 27.43 71 67.8 0.70 14 20.2 0.29 14 204.9 13.10 2 27.56 75 66.7 0.99 11 20.3 0.31 10 197.5 9.40 3 27.92 79 66.9 0.93 11 20.0 0.32 13 224.5 11.44 4 28.67 83 67.9 0.91 18 22.1 0.36 14 217.3 9.19 5 28.91 74 69.4 0.76 16 20.7 0.36 16 208.2 9.13 6 29.87 77 67.6 0.90 10 21.8 0.32 13 230.7 19.65 7 30.27 83 69.6 0.98 13 22.5 0.39 13 223.4 11.38 8 30.45 71 69.9 1.24 11 20.3 0.28 11 189.0 13.33 9 30.49 83 70.9 0.79 22 24.4 0.36 11 211.9 11.15 10 30.62 88 73.7 1.02 11 20.6 0.31 10 191.3 10.18 11 30.82 78 72.9 0.83 14 22.0 0.29 19 271.0 15.54 12 30.88 81 70.1 0.79 13 22.7 0.41 11 203.1 11.17 13 31.32 83 71.2 1.03 16 23.2 0.33 15 203.8 13.99 14 31.46 80 69.9 0.88 18 25.9 0.31 13 217.9 9.12 15 31.63 90 75.7 0.85 14 21.3 0.33 15 199.8 10.34 16 31.68 84 73.8 0.85 15 22.8 0.34 14 222.6 10.98 17 31.69 85 72.8 0.82 15 23.8 0.49 9 191.3 11.47 18 32.65 88 72.8 1.54 12 23.4 0.31 13 229.6 11.51 19 32.67 83 72.5 1.05 17 22.5 0.28 7 195.6 8.99 20 32.93 89 72.6 1.33 17 22.1 0.45 10 191.6 11.94 Ave 30.50 81 70.7 0.96 14 22.1 0.34 13 211.3 11.65 +/- 1.62 5 2.5 0.20 3 1.5 0.05 3 19.0 2.51 Min 27.43 71 66.7 0.70 10 20.0 0.28 7 189.0 8.99 Max 32.93 90 75.7 1.54 22 25.9 0.49 19 271.0 19.65 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, 1642 upper limits, 2194 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 746 with multiple volume contributions : 217 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 43 with assignment : 1051 with unique assignment : 835 with multiple assignment : 216 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 922 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1856 with multiple volume contributions : 374 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 95 with assignment : 2604 with unique assignment : 2132 with multiple assignment : 472 with reference assignment : 1605 with identical reference assignment : 1302 with compatible reference assignment : 294 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 999 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 4.0 HN LYS+ 65 3.0 QG2 VAL 107 2.9 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 150 with multiple volume contributions : 50 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 176 with multiple assignment : 46 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1338 of 4909 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.45E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3279 of 4909 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.73E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 292 of 4909 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.32E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4909 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1328 of 4856 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 894 upper limits added, 4/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no_edit2-cycle5.upl Distance constraint file "n15no_edit2-cycle5.upl" written, 894 upper limits, 1106 assignments. - candid: caltab Distance constraints: -2.99 A: 61 6.8% 3.00-3.99 A: 524 58.6% 4.00-4.99 A: 308 34.5% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 894 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3249 of 4856 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.38E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2051 upper limits added, 104/17 at lower/upper bound, average 3.31 A. - candid: write upl c13no_edit2-cycle5.upl Distance constraint file "c13no_edit2-cycle5.upl" written, 2051 upper limits, 2388 assignments. - candid: caltab Distance constraints: -2.99 A: 590 28.8% 3.00-3.99 A: 1301 63.4% 4.00-4.99 A: 136 6.6% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 2051 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 279 of 4856 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.53E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 173 upper limits added, 0/0 at lower/upper bound, average 3.72 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 173 upper limits, 211 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.9% 3.00-3.99 A: 125 72.3% 4.00-4.99 A: 43 24.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 173 100.0% - candid: distance delete 211 distance constraints deleted. - candid: read upl n15no_edit2-cycle5.upl append Distance constraint file "n15no_edit2-cycle5.upl" read, 894 upper limits, 1106 assignments. - candid: read upl c13no_edit2-cycle5.upl append Distance constraint file "c13no_edit2-cycle5.upl" read, 2051 upper limits, 2388 assignments. - candid: distance unique 874 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 173 upper limits, 211 assignments. - candid: distance unique 59 duplicate distance constraints deleted. - candid: distance multiple 618 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1567 upper limits, 1982 assignments. - candid: caltab Distance constraints: -2.99 A: 264 16.8% 3.00-3.99 A: 978 62.4% 4.00-4.99 A: 315 20.1% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1567 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, 1567 upper limits, 1982 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 38 s, f = 22.1786. Structure annealed in 38 s, f = 29.1103. Structure annealed in 39 s, f = 9.58607. Structure annealed in 39 s, f = 35.4182. Structure annealed in 40 s, f = 18.2956. Structure annealed in 39 s, f = 11.6532. Structure annealed in 39 s, f = 13.3624. Structure annealed in 39 s, f = 13.9554. Structure annealed in 39 s, f = 16.0065. Structure annealed in 39 s, f = 18.9115. Structure annealed in 39 s, f = 8.50129. Structure annealed in 40 s, f = 16.3886. Structure annealed in 39 s, f = 11.7208. Structure annealed in 39 s, f = 21.0184. Structure annealed in 39 s, f = 10.0127. Structure annealed in 39 s, f = 13.8929. Structure annealed in 38 s, f = 17.5013. Structure annealed in 38 s, f = 12.5995. Structure annealed in 39 s, f = 13.0970. Structure annealed in 39 s, f = 10.0157. Structure annealed in 39 s, f = 16.0987. Structure annealed in 39 s, f = 29.1486. Structure annealed in 39 s, f = 12.8034. Structure annealed in 39 s, f = 14.2191. Structure annealed in 39 s, f = 18.6401. Structure annealed in 39 s, f = 13.3116. Structure annealed in 39 s, f = 63.5348. Structure annealed in 39 s, f = 13.2511. Structure annealed in 39 s, f = 23.6169. Structure annealed in 39 s, f = 16.2959. Structure annealed in 38 s, f = 11.9772. Structure annealed in 39 s, f = 13.3150. Structure annealed in 37 s, f = 18.8602. Structure annealed in 38 s, f = 20.1710. Structure annealed in 39 s, f = 71.9593. Structure annealed in 39 s, f = 10.5870. Structure annealed in 39 s, f = 12.9849. Structure annealed in 39 s, f = 9.22588. Structure annealed in 39 s, f = 10.7193. Structure annealed in 39 s, f = 15.8428. Structure annealed in 39 s, f = 20.4513. Structure annealed in 39 s, f = 12.1334. Structure annealed in 39 s, f = 34.2478. Structure annealed in 39 s, f = 9.02250. Structure annealed in 38 s, f = 10.6361. Structure annealed in 39 s, f = 20.5199. Structure annealed in 39 s, f = 29.1284. Structure annealed in 39 s, f = 10.3715. Structure annealed in 37 s, f = 18.2410. Structure annealed in 38 s, f = 10.6549. Structure annealed in 39 s, f = 17.9757. Structure annealed in 39 s, f = 18.4535. Structure annealed in 39 s, f = 17.1672. Structure annealed in 39 s, f = 24.2984. Structure annealed in 39 s, f = 13.5796. Structure annealed in 40 s, f = 16.2261. Structure annealed in 39 s, f = 13.8696. Structure annealed in 39 s, f = 10.9623. Structure annealed in 38 s, f = 13.8139. Structure annealed in 39 s, f = 16.6825. Structure annealed in 39 s, f = 9.51496. Structure annealed in 38 s, f = 7.98846. Structure annealed in 39 s, f = 18.3844. Structure annealed in 39 s, f = 8.64658. Structure annealed in 38 s, f = 12.8270. Structure annealed in 38 s, f = 9.81372. Structure annealed in 39 s, f = 20.6745. Structure annealed in 39 s, f = 12.6586. Structure annealed in 38 s, f = 11.3846. Structure annealed in 39 s, f = 18.2380. Structure annealed in 39 s, f = 10.7356. Structure annealed in 40 s, f = 17.9972. Structure annealed in 40 s, f = 12.2904. Structure annealed in 38 s, f = 19.6957. Structure annealed in 39 s, f = 15.7314. Structure annealed in 39 s, f = 22.4962. Structure annealed in 39 s, f = 23.7459. Structure annealed in 40 s, f = 10.7943. Structure annealed in 39 s, f = 11.1544. Structure annealed in 39 s, f = 14.1574. Structure annealed in 38 s, f = 9.97791. Structure annealed in 41 s, f = 508.241. Structure annealed in 39 s, f = 17.9354. Structure annealed in 39 s, f = 76.4118. Structure annealed in 39 s, f = 16.6169. Structure annealed in 38 s, f = 11.7602. Structure annealed in 39 s, f = 37.4259. Structure annealed in 38 s, f = 8.78456. Structure annealed in 39 s, f = 17.4574. Structure annealed in 39 s, f = 18.6603. Structure annealed in 39 s, f = 19.1904. Structure annealed in 39 s, f = 14.4703. Structure annealed in 39 s, f = 13.4225. Structure annealed in 39 s, f = 16.0307. Structure annealed in 39 s, f = 9.72941. Structure annealed in 39 s, f = 10.5898. Structure annealed in 38 s, f = 19.0808. Structure annealed in 37 s, f = 14.5721. Structure annealed in 31 s, f = 19.1433. Structure annealed in 32 s, f = 13.5415. 100 structures finished in 271 s (2 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 7.99 132 30.5 0.59 3 9.2 0.30 4 122.2 8.60 2 8.50 129 30.8 0.60 3 10.6 0.32 3 114.3 6.55 3 8.65 126 31.0 0.58 3 11.6 0.31 3 107.1 6.57 4 8.78 127 30.8 0.59 4 10.7 0.29 6 132.9 8.04 5 9.02 123 30.7 0.75 4 11.0 0.31 4 119.7 7.52 6 9.23 124 32.1 0.77 5 10.9 0.30 3 124.2 7.73 7 9.52 126 33.0 0.59 6 9.9 0.28 6 125.9 7.81 8 9.59 130 32.0 0.84 6 11.8 0.33 2 107.4 6.84 9 9.73 143 33.5 0.61 5 12.7 0.28 4 103.9 7.94 10 9.81 138 34.1 0.74 2 10.9 0.26 4 105.7 7.34 11 9.98 128 33.2 0.73 3 11.2 0.28 7 147.5 8.13 12 10.01 140 34.7 0.55 3 10.1 0.28 4 124.8 6.99 13 10.02 144 32.6 0.67 4 11.8 0.27 6 140.1 8.78 14 10.37 133 35.3 0.81 2 9.6 0.27 6 122.0 6.60 15 10.59 134 35.2 0.66 4 11.0 0.24 4 127.1 7.41 16 10.59 131 34.5 0.57 4 11.1 0.31 5 129.3 8.25 17 10.64 153 36.1 0.52 4 11.7 0.26 6 155.2 8.01 18 10.65 141 35.0 0.57 5 12.6 0.28 5 132.9 9.75 19 10.72 147 36.7 0.65 2 11.1 0.27 5 142.1 9.12 20 10.74 125 33.0 0.69 6 12.0 0.35 5 124.2 8.75 Ave 9.76 134 33.2 0.65 4 11.1 0.29 5 125.4 7.84 +/- 0.81 8 1.9 0.09 1 0.9 0.03 1 13.6 0.87 Min 7.99 123 30.5 0.52 2 9.2 0.24 2 103.9 6.55 Max 10.74 153 36.7 0.84 6 12.7 0.35 7 155.2 9.75 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, 1567 upper limits, 1982 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 780 with multiple volume contributions : 183 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 42 with assignment : 1052 with unique assignment : 867 with multiple assignment : 185 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 923 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1925 with multiple volume contributions : 305 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 95 with assignment : 2604 with unique assignment : 2198 with multiple assignment : 406 with reference assignment : 1605 with identical reference assignment : 1323 with compatible reference assignment : 273 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 999 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD1 LEU 40 2.8 QD2 LEU 40 3.9 HN LYS+ 65 3.0 QG2 VAL 107 2.9 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 168 with multiple volume contributions : 32 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 192 with multiple assignment : 30 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1302 of 4772 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.15E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3196 of 4772 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.74E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 274 of 4772 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.44E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4772 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1289 of 4733 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.64E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 894 upper limits added, 0/1 at lower/upper bound, average 3.89 A. - candid: write upl n15no_edit2-cycle6.upl Distance constraint file "n15no_edit2-cycle6.upl" written, 894 upper limits, 1067 assignments. - candid: caltab Distance constraints: -2.99 A: 27 3.0% 3.00-3.99 A: 484 54.1% 4.00-4.99 A: 381 42.6% 5.00-5.99 A: 2 0.2% 6.00- A: 0 0.0% All: 894 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3179 of 4733 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.50E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2058 upper limits added, 52/22 at lower/upper bound, average 3.52 A. - candid: write upl c13no_edit2-cycle6.upl Distance constraint file "c13no_edit2-cycle6.upl" written, 2058 upper limits, 2325 assignments. - candid: caltab Distance constraints: -2.99 A: 367 17.8% 3.00-3.99 A: 1303 63.3% 4.00-4.99 A: 348 16.9% 5.00-5.99 A: 40 1.9% 6.00- A: 0 0.0% All: 2058 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 265 of 4733 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.03E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 0/0 at lower/upper bound, average 4.07 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 177 upper limits, 201 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 68 38.4% 4.00-4.99 A: 108 61.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 201 distance constraints deleted. - candid: read upl n15no_edit2-cycle6.upl append Distance constraint file "n15no_edit2-cycle6.upl" read, 894 upper limits, 1067 assignments. - candid: read upl c13no_edit2-cycle6.upl append Distance constraint file "c13no_edit2-cycle6.upl" read, 2058 upper limits, 2325 assignments. - candid: distance unique 915 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 177 upper limits, 201 assignments. - candid: distance unique 66 duplicate distance constraints deleted. - candid: distance multiple 684 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1464 upper limits, 1774 assignments. - candid: caltab Distance constraints: -2.99 A: 119 8.1% 3.00-3.99 A: 831 56.8% 4.00-4.99 A: 499 34.1% 5.00-5.99 A: 15 1.0% 6.00- A: 0 0.0% All: 1464 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, 1464 upper limits, 1774 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 36 s, f = 2.83901. Structure annealed in 36 s, f = 3.06298. Structure annealed in 37 s, f = 2.35825. Structure annealed in 37 s, f = 5.33755. Structure annealed in 38 s, f = 5.05812. Structure annealed in 38 s, f = 8.07660. Structure annealed in 38 s, f = 4.23033. Structure annealed in 38 s, f = 4.33379. Structure annealed in 37 s, f = 2.83017. Structure annealed in 37 s, f = 25.4456. Structure annealed in 37 s, f = 3.23588. Structure annealed in 37 s, f = 4.35335. Structure annealed in 38 s, f = 5.34781. Structure annealed in 38 s, f = 2.55985. Structure annealed in 38 s, f = 7.56434. Structure annealed in 38 s, f = 5.50266. Structure annealed in 36 s, f = 23.1017. Structure annealed in 37 s, f = 9.34785. Structure annealed in 37 s, f = 4.24255. Structure annealed in 37 s, f = 7.36159. Structure annealed in 37 s, f = 5.82097. Structure annealed in 37 s, f = 3.22893. Structure annealed in 38 s, f = 12.9953. Structure annealed in 37 s, f = 3.45658. Structure annealed in 38 s, f = 5.08772. Structure annealed in 37 s, f = 3.92013. Structure annealed in 37 s, f = 6.45488. Structure annealed in 38 s, f = 2.40278. Structure annealed in 38 s, f = 4.89042. Structure annealed in 37 s, f = 4.10351. Structure annealed in 38 s, f = 15.1042. Structure annealed in 38 s, f = 20.4497. Structure annealed in 36 s, f = 7.44594. Structure annealed in 37 s, f = 5.69296. Structure annealed in 37 s, f = 3.70149. Structure annealed in 37 s, f = 4.97915. Structure annealed in 37 s, f = 4.44230. Structure annealed in 38 s, f = 10.9222. Structure annealed in 37 s, f = 18.0952. Structure annealed in 37 s, f = 16.6968. Structure annealed in 37 s, f = 6.81518. Structure annealed in 37 s, f = 3.15118. Structure annealed in 38 s, f = 5.13997. Structure annealed in 38 s, f = 3.93768. Structure annealed in 38 s, f = 3.87440. Structure annealed in 38 s, f = 2.94354. Structure annealed in 38 s, f = 6.98443. Structure annealed in 38 s, f = 7.38330. Structure annealed in 36 s, f = 4.81818. Structure annealed in 36 s, f = 25.6751. Structure annealed in 37 s, f = 1.91526. Structure annealed in 37 s, f = 7.80057. Structure annealed in 37 s, f = 3.28052. Structure annealed in 37 s, f = 11.8464. Structure annealed in 37 s, f = 3.52128. Structure annealed in 37 s, f = 2.09629. Structure annealed in 38 s, f = 4.48490. Structure annealed in 38 s, f = 8.11232. Structure annealed in 38 s, f = 6.37550. Structure annealed in 37 s, f = 7.64864. Structure annealed in 38 s, f = 3.48362. Structure annealed in 38 s, f = 56.0453. Structure annealed in 38 s, f = 7.83944. Structure annealed in 38 s, f = 32.1690. Structure annealed in 36 s, f = 7.53442. Structure annealed in 36 s, f = 5.08695. Structure annealed in 37 s, f = 4.26656. Structure annealed in 37 s, f = 6.89187. Structure annealed in 38 s, f = 42.3196. Structure annealed in 37 s, f = 7.03902. Structure annealed in 37 s, f = 5.57046. Structure annealed in 37 s, f = 6.71901. Structure annealed in 38 s, f = 6.25445. Structure annealed in 37 s, f = 3.52684. Structure annealed in 37 s, f = 4.40709. Structure annealed in 37 s, f = 5.40426. Structure annealed in 37 s, f = 4.29164. Structure annealed in 38 s, f = 2.74563. Structure annealed in 37 s, f = 3.80550. Structure annealed in 37 s, f = 3.77030. Structure annealed in 36 s, f = 23.0807. Structure annealed in 36 s, f = 3.78195. Structure annealed in 37 s, f = 32.3875. Structure annealed in 37 s, f = 4.48881. Structure annealed in 38 s, f = 3.99970. Structure annealed in 38 s, f = 2.41501. Structure annealed in 37 s, f = 3.91498. Structure annealed in 37 s, f = 5.28654. Structure annealed in 37 s, f = 8.12371. Structure annealed in 38 s, f = 6.86496. Structure annealed in 38 s, f = 4.10623. Structure annealed in 37 s, f = 9.77085. Structure annealed in 38 s, f = 7.20017. Structure annealed in 38 s, f = 3.49355. Structure annealed in 38 s, f = 4.35605. Structure annealed in 37 s, f = 7.28273. Structure annealed in 36 s, f = 2.99390. Structure annealed in 35 s, f = 4.62857. Structure annealed in 37 s, f = 13.3998. Structure annealed in 37 s, f = 5.48256. 100 structures finished in 261 s (2 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 1.92 26 8.6 0.34 2 4.8 0.24 1 48.8 5.98 2 2.10 30 9.8 0.28 2 5.6 0.24 1 48.0 5.45 3 2.36 31 9.9 0.41 2 5.4 0.23 1 70.3 5.32 4 2.40 30 9.8 0.49 1 4.8 0.31 2 78.0 6.48 5 2.41 35 11.0 0.39 2 5.9 0.23 1 59.9 5.60 6 2.56 33 10.8 0.39 2 5.6 0.23 2 64.2 6.59 7 2.75 41 11.2 0.28 2 7.3 0.25 1 65.4 5.57 8 2.83 36 11.0 0.34 2 6.4 0.26 2 77.2 6.98 9 2.84 27 10.3 0.45 2 6.3 0.24 3 77.6 6.68 10 2.94 39 11.0 0.53 2 5.7 0.22 1 63.8 5.93 11 2.99 39 11.8 0.32 3 6.6 0.29 0 62.2 3.79 12 3.06 42 11.9 0.31 3 6.5 0.28 1 67.1 5.76 13 3.15 42 11.4 0.39 4 6.8 0.26 2 74.5 9.14 14 3.23 43 12.7 0.43 2 6.8 0.27 0 63.1 4.64 15 3.24 37 11.8 0.58 2 6.4 0.24 1 72.3 5.82 16 3.28 40 12.2 0.41 3 6.9 0.25 1 73.7 8.28 17 3.46 43 11.8 0.46 3 8.1 0.28 2 71.6 5.47 18 3.48 41 12.5 0.53 3 6.5 0.29 0 72.3 4.43 19 3.49 38 12.0 0.49 2 7.4 0.24 2 66.8 5.77 20 3.52 44 12.7 0.57 1 6.1 0.31 5 91.3 7.79 Ave 2.90 37 11.2 0.42 2 6.3 0.26 1 68.4 6.07 +/- 0.47 5 1.1 0.09 1 0.8 0.03 1 9.7 1.24 Min 1.92 26 8.6 0.28 1 4.8 0.22 0 48.0 3.79 Max 3.52 44 12.7 0.58 4 8.1 0.31 5 91.3 9.14 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, 1464 upper limits, 1774 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no_edit2.peaks Peak list "n15no_edit2.peaks" read, 1094 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit2.peaks append Peak list "c13no_edit2.peaks" read, 2699 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 240 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4033 peaks set. - candid:loadlists: peaks select none 0 of 4033 peaks, 0 of 4033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4033 peaks deleted. - candid:loadlists: peaks select "! *, *" 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 957 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 1094 without assignment : 55 with assignment : 1039 with unique assignment : 1039 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 : 910 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 3.0 Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 2222 with multiple volume contributions : 0 eliminated by violation filter : 8 Peaks: selected : 2699 without assignment : 101 with assignment : 2598 with unique assignment : 2598 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1575 with compatible reference assignment : 0 with incompatible reference assignment : 29 with additional reference assignment : 1 with additional assignment : 994 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.7 QD2 LEU 40 3.2 HN LYS+ 65 3.0 QG2 VAL 107 2.7 Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 199 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 240 without assignment : 20 with assignment : 220 with unique assignment : 220 with multiple assignment : 0 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 188 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1094 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.26E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 2699 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.02E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 240 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.44E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4033 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1094 of 4033 assignments selected. - candid: write peaks n15no_edit2-cycle7.peaks Peak list "n15no_edit2-cycle7.peaks" written, 1094 peaks, 1005 assignments. - candid: write peaks n15no_edit2-cycle7-ref.peaks reference Peak list "n15no_edit2-cycle7-ref.peaks" written, 1094 peaks, 129 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 876 upper limits added, 0/2 at lower/upper bound, average 3.96 A. - candid: write upl n15no_edit2-cycle7.upl Distance constraint file "n15no_edit2-cycle7.upl" written, 876 upper limits, 876 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.2% 3.00-3.99 A: 447 51.0% 4.00-4.99 A: 399 45.5% 5.00-5.99 A: 11 1.3% 6.00- A: 0 0.0% All: 876 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 2699 of 4033 assignments selected. - candid: write peaks c13no_edit2-cycle7.peaks Peak list "c13no_edit2-cycle7.peaks" written, 2699 peaks, 2503 assignments. - candid: write peaks c13no_edit2-cycle7-ref.peaks reference Peak list "c13no_edit2-cycle7-ref.peaks" written, 2699 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.57E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2038 upper limits added, 48/23 at lower/upper bound, average 3.54 A. - candid: write upl c13no_edit2-cycle7.upl Distance constraint file "c13no_edit2-cycle7.upl" written, 2038 upper limits, 2038 assignments. - candid: caltab Distance constraints: -2.99 A: 355 17.4% 3.00-3.99 A: 1276 62.6% 4.00-4.99 A: 364 17.9% 5.00-5.99 A: 43 2.1% 6.00- A: 0 0.0% All: 2038 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 240 of 4033 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 240 peaks, 208 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 240 peaks, 32 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.82E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/0 at lower/upper bound, average 4.04 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 176 upper limits, 176 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 71 40.3% 4.00-4.99 A: 104 59.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 176 distance constraints deleted. - candid: read upl n15no_edit2-cycle7.upl append Distance constraint file "n15no_edit2-cycle7.upl" read, 876 upper limits, 876 assignments. - candid: read upl c13no_edit2-cycle7.upl append Distance constraint file "c13no_edit2-cycle7.upl" read, 2038 upper limits, 2038 assignments. - candid: distance unique 1061 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 176 upper limits, 176 assignments. - candid: distance unique 78 duplicate distance constraints deleted. - candid: distance multiple 604 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1347 upper limits, 1347 assignments. - candid: caltab Distance constraints: -2.99 A: 105 7.8% 3.00-3.99 A: 747 55.5% 4.00-4.99 A: 473 35.1% 5.00-5.99 A: 22 1.6% 6.00- A: 0 0.0% All: 1347 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, 1347 upper limits, 1347 assignments. - CANDID:ANNEAL: read aco at3g51030.aco Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42984). Structure annealed in 34 s, f = 5.46238. Structure annealed in 34 s, f = 5.47628. Structure annealed in 35 s, f = 5.70001. Structure annealed in 35 s, f = 6.51645. Structure annealed in 35 s, f = 9.75187. Structure annealed in 35 s, f = 10.6318. Structure annealed in 36 s, f = 4.19643. Structure annealed in 36 s, f = 6.54784. Structure annealed in 35 s, f = 16.1791. Structure annealed in 35 s, f = 4.05564. Structure annealed in 35 s, f = 4.53540. Structure annealed in 36 s, f = 21.6509. Structure annealed in 35 s, f = 5.03887. Structure annealed in 36 s, f = 42.7203. Structure annealed in 36 s, f = 31.5299. Structure annealed in 35 s, f = 5.35135. Structure annealed in 34 s, f = 4.18344. Structure annealed in 34 s, f = 3.44730. Structure annealed in 35 s, f = 5.59264. Structure annealed in 35 s, f = 3.26062. Structure annealed in 35 s, f = 11.9630. Structure annealed in 35 s, f = 4.45201. Structure annealed in 36 s, f = 5.58768. Structure annealed in 35 s, f = 3.45466. Structure annealed in 35 s, f = 3.29648. Structure annealed in 35 s, f = 4.88028. Structure annealed in 35 s, f = 5.52354. Structure annealed in 36 s, f = 4.59038. Structure annealed in 36 s, f = 16.9149. Structure annealed in 36 s, f = 3.05482. Structure annealed in 36 s, f = 5.54586. Structure annealed in 35 s, f = 5.44911. Structure annealed in 34 s, f = 12.8134. Structure annealed in 35 s, f = 27.3156. Structure annealed in 35 s, f = 3.64337. Structure annealed in 35 s, f = 5.90634. Structure annealed in 35 s, f = 5.69363. Structure annealed in 35 s, f = 14.5308. Structure annealed in 35 s, f = 16.3256. Structure annealed in 35 s, f = 4.18268. Structure annealed in 36 s, f = 5.08651. Structure annealed in 36 s, f = 5.49174. Structure annealed in 35 s, f = 4.94389. Structure annealed in 36 s, f = 7.29371. Structure annealed in 36 s, f = 7.25812. Structure annealed in 36 s, f = 33.5115. Structure annealed in 36 s, f = 4.53427. Structure annealed in 36 s, f = 4.87811. Structure annealed in 34 s, f = 3.90757. Structure annealed in 35 s, f = 7.06256. Structure annealed in 35 s, f = 7.36911. Structure annealed in 36 s, f = 10.5296. Structure annealed in 35 s, f = 5.82620. Structure annealed in 35 s, f = 5.13333. Structure annealed in 36 s, f = 19.6170. Structure annealed in 35 s, f = 5.11998. Structure annealed in 36 s, f = 6.45109. Structure annealed in 35 s, f = 3.22502. Structure annealed in 36 s, f = 5.80774. Structure annealed in 35 s, f = 3.35168. Structure annealed in 36 s, f = 10.8898. Structure annealed in 35 s, f = 5.29928. Structure annealed in 36 s, f = 6.07559. Structure annealed in 36 s, f = 4.25195. Structure annealed in 35 s, f = 13.5556. Structure annealed in 34 s, f = 6.95948. Structure annealed in 35 s, f = 5.11292. Structure annealed in 35 s, f = 14.7110. Structure annealed in 35 s, f = 5.99039. Structure annealed in 35 s, f = 5.02848. Structure annealed in 35 s, f = 4.12181. Structure annealed in 35 s, f = 5.61320. Structure annealed in 35 s, f = 7.22350. Structure annealed in 36 s, f = 7.55323. Structure annealed in 36 s, f = 4.87694. Structure annealed in 35 s, f = 4.30759. Structure annealed in 35 s, f = 10.1244. Structure annealed in 35 s, f = 6.26710. Structure annealed in 35 s, f = 4.16295. Structure annealed in 36 s, f = 7.31785. Structure annealed in 34 s, f = 12.4986. Structure annealed in 34 s, f = 4.33566. Structure annealed in 35 s, f = 36.7745. Structure annealed in 35 s, f = 9.42915. Structure annealed in 35 s, f = 4.97234. Structure annealed in 35 s, f = 2.94695. Structure annealed in 35 s, f = 3.45190. Structure annealed in 35 s, f = 3.53570. Structure annealed in 35 s, f = 6.21313. Structure annealed in 36 s, f = 7.82597. Structure annealed in 35 s, f = 5.71570. Structure annealed in 35 s, f = 5.99779. Structure annealed in 35 s, f = 3.64016. Structure annealed in 35 s, f = 3.66096. Structure annealed in 35 s, f = 3.63888. Structure annealed in 35 s, f = 7.93660. Structure annealed in 34 s, f = 4.05944. Structure annealed in 34 s, f = 2.69428. Structure annealed in 35 s, f = 7.20185. Structure annealed in 35 s, f = 5.75500. 100 structures finished in 247 s (2 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 2.69 33 11.0 0.51 2 5.1 0.24 1 72.7 5.81 2 2.95 37 11.2 0.46 1 5.0 0.21 1 70.0 6.39 3 3.05 38 11.9 0.47 2 5.7 0.22 0 76.9 4.83 4 3.23 36 11.1 0.54 2 6.3 0.21 3 86.0 7.72 5 3.26 35 12.1 0.54 3 5.8 0.26 0 64.7 4.97 6 3.30 33 11.3 0.54 3 6.0 0.29 0 82.6 4.71 7 3.35 48 12.0 0.50 2 7.7 0.24 4 89.0 7.10 8 3.45 40 12.1 0.46 1 6.3 0.21 3 93.6 5.92 9 3.45 39 12.5 0.61 2 4.8 0.25 2 65.7 6.80 10 3.45 42 12.3 0.50 5 6.3 0.23 1 77.1 5.48 11 3.54 34 11.7 0.54 3 6.7 0.29 3 98.1 5.98 12 3.64 40 12.9 0.57 2 5.6 0.21 1 78.5 5.10 13 3.64 48 13.7 0.46 3 6.3 0.22 2 82.2 8.09 14 3.64 36 12.0 0.54 1 5.9 0.21 2 76.8 6.76 15 3.66 47 12.6 0.52 1 6.3 0.21 0 80.9 4.83 16 3.91 48 14.0 0.46 2 6.5 0.29 0 95.6 4.96 17 4.06 42 13.2 0.54 4 6.6 0.30 3 98.6 5.62 18 4.06 45 14.2 0.71 0 5.5 0.20 2 83.1 7.06 19 4.12 44 14.2 0.63 3 6.6 0.24 1 65.3 5.83 20 4.16 51 14.1 0.58 1 6.7 0.29 1 90.3 6.57 Ave 3.53 41 12.5 0.53 2 6.1 0.24 2 81.4 6.03 +/- 0.39 5 1.0 0.06 1 0.7 0.03 1 10.4 0.98 Min 2.69 33 11.0 0.46 0 4.8 0.20 0 64.7 4.71 Max 4.16 51 14.2 0.71 5 7.7 0.30 4 98.6 8.09 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Aug-2004 17:15:48