12-Aug-2004 11:19:50 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 CYSS 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 2250 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 2250 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 2250 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 *** WARNING: Wrong name "CYS" for residue CYSS 53. Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: ssbond 50-53 Constraints for 1 disulphide bridges added. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 62 s, f = 159.000. Structure annealed in 63 s, f = 208.803. Structure annealed in 62 s, f = 115.888. Structure annealed in 62 s, f = 112.749. Structure annealed in 62 s, f = 148.980. Structure annealed in 62 s, f = 208.894. Structure annealed in 63 s, f = 238.984. Structure annealed in 62 s, f = 82.9870. Structure annealed in 61 s, f = 142.476. Structure annealed in 61 s, f = 169.500. Structure annealed in 62 s, f = 59.9535. Structure annealed in 62 s, f = 226.125. Structure annealed in 61 s, f = 86.2714. Structure annealed in 60 s, f = 62.1958. Structure annealed in 64 s, f = 146.556. Structure annealed in 64 s, f = 145.210. Structure annealed in 62 s, f = 114.988. Structure annealed in 63 s, f = 145.510. Structure annealed in 62 s, f = 176.658. Structure annealed in 62 s, f = 133.717. Structure annealed in 62 s, f = 67.9048. Structure annealed in 63 s, f = 125.815. Structure annealed in 62 s, f = 132.538. Structure annealed in 63 s, f = 222.846. Structure annealed in 61 s, f = 162.510. Structure annealed in 63 s, f = 146.421. Structure annealed in 61 s, f = 144.248. Structure annealed in 62 s, f = 111.781. Structure annealed in 62 s, f = 166.271. Structure annealed in 61 s, f = 101.442. Structure annealed in 61 s, f = 155.267. Structure annealed in 63 s, f = 172.430. Structure annealed in 62 s, f = 105.526. Structure annealed in 64 s, f = 98.7712. Structure annealed in 62 s, f = 144.176. Structure annealed in 63 s, f = 116.941. Structure annealed in 62 s, f = 124.525. Structure annealed in 63 s, f = 140.056. Structure annealed in 62 s, f = 146.839. Structure annealed in 61 s, f = 120.917. Structure annealed in 61 s, f = 80.9883. Structure annealed in 62 s, f = 192.964. Structure annealed in 62 s, f = 120.091. Structure annealed in 61 s, f = 103.621. Structure annealed in 62 s, f = 147.636. Structure annealed in 61 s, f = 159.771. Structure annealed in 61 s, f = 56.2416. Structure annealed in 62 s, f = 133.684. Structure annealed in 62 s, f = 105.722. Structure annealed in 63 s, f = 146.678. Structure annealed in 61 s, f = 123.871. Structure annealed in 62 s, f = 125.061. Structure annealed in 64 s, f = 157.739. Structure annealed in 65 s, f = 159.083. Structure annealed in 61 s, f = 113.365. Structure annealed in 62 s, f = 120.246. Structure annealed in 62 s, f = 189.554. Structure annealed in 61 s, f = 128.598. Structure annealed in 62 s, f = 80.5165. Structure annealed in 62 s, f = 198.519. Structure annealed in 62 s, f = 138.895. Structure annealed in 63 s, f = 250.633. Structure annealed in 62 s, f = 86.9657. Structure annealed in 62 s, f = 128.581. Structure annealed in 63 s, f = 137.823. Structure annealed in 62 s, f = 116.375. Structure annealed in 63 s, f = 133.377. Structure annealed in 62 s, f = 149.749. Structure annealed in 63 s, f = 212.659. Structure annealed in 63 s, f = 165.416. Structure annealed in 64 s, f = 174.116. Structure annealed in 64 s, f = 219.098. Structure annealed in 61 s, f = 111.251. Structure annealed in 62 s, f = 194.031. Structure annealed in 61 s, f = 121.561. Structure annealed in 62 s, f = 95.1921. Structure annealed in 62 s, f = 156.983. Structure annealed in 62 s, f = 175.947. Structure annealed in 62 s, f = 186.086. Structure annealed in 62 s, f = 171.453. Structure annealed in 62 s, f = 97.1199. Structure annealed in 62 s, f = 115.441. Structure annealed in 62 s, f = 96.8600. Structure annealed in 62 s, f = 135.833. Structure annealed in 62 s, f = 167.881. Structure annealed in 61 s, f = 108.941. Structure annealed in 61 s, f = 58.7525. Structure annealed in 61 s, f = 125.628. Structure annealed in 63 s, f = 155.501. Structure annealed in 63 s, f = 86.5290. Structure annealed in 61 s, f = 130.169. Structure annealed in 61 s, f = 154.275. Structure annealed in 62 s, f = 134.543. Structure annealed in 62 s, f = 182.235. Structure annealed in 62 s, f = 103.880. Structure annealed in 61 s, f = 127.285. Structure annealed in 61 s, f = 101.959. Structure annealed in 61 s, f = 104.547. Structure annealed in 48 s, f = 104.896. Structure annealed in 48 s, f = 179.628. 100 structures finished in 373 s (3 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 56.24 6 59.7 2.14 1 0.2 0.22 15 21.4 0.39 37 540.7 30.12 2 58.75 3 62.5 3.10 0 0.0 0.00 17 25.1 0.43 26 393.3 24.12 3 59.95 1 68.5 1.92 0 0.1 0.11 17 29.4 0.60 35 569.2 45.87 4 62.19 4 69.5 2.08 0 0.1 0.12 23 28.8 0.65 34 511.2 28.12 5 67.90 2 75.0 1.75 0 0.0 0.01 33 33.5 0.63 38 609.1 38.24 6 80.52 3 86.2 1.74 0 0.0 0.00 44 40.2 0.59 51 787.4 42.88 7 80.99 2 76.7 2.22 1 0.2 0.22 58 47.2 0.66 44 692.7 39.33 8 82.99 3 75.9 2.35 0 0.0 0.01 34 34.0 0.63 32 642.7 85.19 9 86.27 3 72.6 1.96 1 0.2 0.21 40 37.9 0.75 47 860.4 69.26 10 86.53 2 86.1 3.21 0 0.0 0.05 54 45.9 0.60 39 597.7 31.22 11 86.97 2 87.3 1.66 0 0.1 0.09 41 44.4 0.53 44 755.0 57.54 12 95.19 1 96.7 2.07 0 0.1 0.14 53 43.8 0.38 53 846.7 51.10 13 96.86 4 87.5 2.10 0 0.0 0.00 60 44.4 0.76 54 846.8 35.07 14 97.12 3 96.6 1.89 0 0.1 0.08 70 52.0 0.78 48 733.0 53.67 15 98.77 2 96.4 2.34 0 0.1 0.06 56 44.0 0.62 48 787.6 42.63 16 101.44 3 86.9 2.06 0 0.0 0.04 60 44.4 0.48 52 936.7 56.73 17 101.96 6 94.3 2.18 0 0.2 0.17 46 43.7 0.59 51 770.6 64.33 18 103.62 5 103.0 2.83 0 0.2 0.12 48 43.7 0.42 45 686.8 40.16 19 103.88 4 89.7 1.89 1 0.2 0.23 59 47.3 0.57 49 835.8 59.39 20 104.55 4 99.1 2.24 1 0.2 0.25 72 55.5 0.74 52 761.6 28.03 Ave 85.63 3 83.5 2.19 0 0.1 0.11 45 40.3 0.59 44 708.2 46.15 +/- 16.16 1 12.4 0.41 0 0.1 0.08 17 8.7 0.12 8 135.0 15.49 Min 56.24 1 59.7 1.66 0 0.0 0.00 15 21.4 0.38 26 393.3 24.12 Max 104.55 6 103.0 3.21 1 0.2 0.25 72 55.5 0.78 54 936.7 85.19 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 : 442 with multiple volume contributions : 521 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 38 with assignment : 1056 with unique assignment : 550 with multiple assignment : 506 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 : 86 with assignment : 2613 with unique assignment : 1529 with multiple assignment : 1084 with reference assignment : 1605 with identical reference assignment : 1015 with compatible reference assignment : 582 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1008 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD1 LEU 40 2.7 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 : 66 with multiple volume contributions : 134 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 97 with multiple assignment : 125 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, 2025 of 7104 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.82E+06 set for 2250 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4539 of 7104 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.92E+06 set for 2250 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 540 of 7104 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.44E+07 set for 2250 atoms. - candid: peaks unassign ** Assignment of 7104 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1958 of 6910 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.56E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=1" 921 upper limits added, 0/1 at lower/upper bound, average 3.82 A. - candid: write upl n15no_edit2-cycle2.upl Distance constraint file "n15no_edit2-cycle2.upl" written, 921 upper limits, 1763 assignments. - candid: caltab Distance constraints: -2.99 A: 44 4.8% 3.00-3.99 A: 508 55.2% 4.00-4.99 A: 368 40.0% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 921 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 4424 of 6910 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.92E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=2" 2124 upper limits added, 75/20 at lower/upper bound, average 3.42 A. - candid: write upl c13no_edit2-cycle2.upl Distance constraint file "c13no_edit2-cycle2.upl" written, 2124 upper limits, 3636 assignments. - candid: caltab Distance constraints: -2.99 A: 476 22.4% 3.00-3.99 A: 1380 65.0% 4.00-4.99 A: 236 11.1% 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, 528 of 6910 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.07E+07 set for 2250 atoms. - candid: peaks calibrate " ** list=3" 187 upper limits added, 0/0 at lower/upper bound, average 4.49 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 187 upper limits, 474 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 12.3% 4.00-4.99 A: 143 76.5% 5.00-5.99 A: 21 11.2% 6.00- A: 0 0.0% All: 187 100.0% - candid: distance delete 474 distance constraints deleted. - candid: read upl n15no_edit2-cycle2.upl append Distance constraint file "n15no_edit2-cycle2.upl" read, 921 upper limits, 1763 assignments. - candid: read upl c13no_edit2-cycle2.upl append Distance constraint file "c13no_edit2-cycle2.upl" read, 2124 upper limits, 3636 assignments. - candid: distance unique 507 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 187 upper limits, 474 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 307 of 2698 distance constraints, 887 of 5230 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 307 constraints: 3 unchanged, 304 combined, 0 deleted. - candid: distance select "*, *" 2698 of 2698 distance constraints, 6105 of 6105 assignments selected. - candid: distance multiple 801 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1897 upper limits, 4841 assignments. - candid: caltab Distance constraints: -2.99 A: 238 12.5% 3.00-3.99 A: 1219 64.3% 4.00-4.99 A: 416 21.9% 5.00-5.99 A: 24 1.3% 6.00- A: 0 0.0% All: 1897 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, 1897 upper limits, 4841 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "CYS" for residue CYSS 53. Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: ssbond 50-53 Constraints for 1 disulphide bridges added. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 55 s, f = 218.282. Structure annealed in 53 s, f = 73.0190. Structure annealed in 54 s, f = 190.288. Structure annealed in 54 s, f = 165.619. Structure annealed in 53 s, f = 168.982. Structure annealed in 54 s, f = 106.402. Structure annealed in 53 s, f = 33.2211. Structure annealed in 54 s, f = 92.3449. Structure annealed in 53 s, f = 154.453. Structure annealed in 53 s, f = 166.361. Structure annealed in 53 s, f = 97.1034. Structure annealed in 53 s, f = 118.183. Structure annealed in 52 s, f = 34.0513. Structure annealed in 52 s, f = 54.0502. Structure annealed in 54 s, f = 189.246. Structure annealed in 54 s, f = 154.002. Structure annealed in 54 s, f = 95.6257. Structure annealed in 54 s, f = 127.560. Structure annealed in 54 s, f = 135.185. Structure annealed in 54 s, f = 99.5668. Structure annealed in 53 s, f = 96.0141. Structure annealed in 53 s, f = 131.540. Structure annealed in 52 s, f = 31.0055. Structure annealed in 53 s, f = 164.617. Structure annealed in 53 s, f = 144.445. Structure annealed in 53 s, f = 36.3758. Structure annealed in 53 s, f = 42.8514. Structure annealed in 53 s, f = 93.0041. Structure annealed in 52 s, f = 36.1507. Structure annealed in 52 s, f = 74.1299. Structure annealed in 52 s, f = 32.2476. Structure annealed in 53 s, f = 101.076. Structure annealed in 52 s, f = 30.5182. Structure annealed in 53 s, f = 147.490. Structure annealed in 54 s, f = 118.273. Structure annealed in 55 s, f = 113.924. Structure annealed in 54 s, f = 113.283. Structure annealed in 52 s, f = 32.9486. Structure annealed in 55 s, f = 178.686. Structure annealed in 53 s, f = 92.6900. Structure annealed in 54 s, f = 151.429. Structure annealed in 52 s, f = 55.1849. Structure annealed in 54 s, f = 161.020. Structure annealed in 52 s, f = 29.7030. Structure annealed in 52 s, f = 27.8696. Structure annealed in 54 s, f = 133.439. Structure annealed in 52 s, f = 33.6684. Structure annealed in 53 s, f = 51.0588. Structure annealed in 53 s, f = 52.6204. Structure annealed in 53 s, f = 52.2897. Structure annealed in 53 s, f = 81.6281. Structure annealed in 53 s, f = 34.0624. Structure annealed in 53 s, f = 51.6349. Structure annealed in 54 s, f = 186.894. Structure annealed in 53 s, f = 156.525. Structure annealed in 52 s, f = 41.0021. Structure annealed in 52 s, f = 77.2499. Structure annealed in 53 s, f = 114.484. Structure annealed in 53 s, f = 74.8312. Structure annealed in 52 s, f = 52.4742. Structure annealed in 52 s, f = 41.3961. Structure annealed in 53 s, f = 81.2605. Structure annealed in 54 s, f = 90.5801. Structure annealed in 52 s, f = 36.9902. Structure annealed in 53 s, f = 119.296. Structure annealed in 54 s, f = 140.382. Structure annealed in 54 s, f = 103.125. Structure annealed in 53 s, f = 137.723. Structure annealed in 53 s, f = 115.429. Structure annealed in 53 s, f = 43.6246. Structure annealed in 53 s, f = 50.7061. Structure annealed in 53 s, f = 33.8010. Structure annealed in 52 s, f = 106.604. Structure annealed in 52 s, f = 57.1109. Structure annealed in 53 s, f = 130.578. Structure annealed in 53 s, f = 144.053. Structure annealed in 54 s, f = 177.709. Structure annealed in 54 s, f = 140.032. Structure annealed in 53 s, f = 147.202. Structure annealed in 53 s, f = 34.7333. Structure annealed in 53 s, f = 71.0029. Structure annealed in 54 s, f = 168.968. Structure annealed in 54 s, f = 150.775. Structure annealed in 54 s, f = 179.077. Structure annealed in 55 s, f = 202.003. Structure annealed in 53 s, f = 90.5997. Structure annealed in 53 s, f = 32.3619. Structure annealed in 53 s, f = 52.1975. Structure annealed in 54 s, f = 137.587. Structure annealed in 53 s, f = 34.2003. Structure annealed in 53 s, f = 129.374. Structure annealed in 53 s, f = 111.313. Structure annealed in 52 s, f = 45.1800. Structure annealed in 53 s, f = 135.455. Structure annealed in 53 s, f = 106.681. Structure annealed in 52 s, f = 37.1116. Structure annealed in 43 s, f = 137.177. Structure annealed in 53 s, f = 132.414. Structure annealed in 53 s, f = 67.6922. Structure annealed in 42 s, f = 153.100. 100 structures finished in 321 s (3 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 27.87 5 51.6 1.18 0 0.2 0.13 3 17.8 0.31 23 329.3 17.35 2 29.70 7 52.7 1.18 0 0.1 0.13 7 17.4 0.31 20 301.9 15.03 3 30.52 8 51.1 1.40 0 0.2 0.19 5 17.0 0.29 18 275.8 18.58 4 31.01 8 52.8 1.40 1 0.3 0.25 6 15.9 0.30 13 259.0 17.19 5 32.25 7 51.1 1.46 0 0.2 0.13 13 18.9 0.28 23 331.2 19.57 6 32.36 6 54.2 1.24 0 0.1 0.09 9 19.0 0.30 20 304.4 18.59 7 32.95 6 55.0 1.72 1 0.2 0.22 9 20.8 0.41 19 315.2 19.42 8 33.22 8 51.8 1.48 0 0.2 0.18 10 18.4 0.63 20 274.7 19.38 9 33.67 7 54.7 1.69 0 0.2 0.14 11 18.8 0.31 17 285.6 19.80 10 33.80 6 56.8 1.36 0 0.1 0.06 14 20.3 0.31 18 302.9 19.19 11 34.05 5 55.2 1.51 0 0.1 0.14 11 19.3 0.36 22 356.4 19.99 12 34.06 9 56.3 1.38 0 0.1 0.08 9 17.3 0.47 15 257.1 17.04 13 34.20 8 54.6 1.43 0 0.2 0.18 13 19.7 0.36 23 334.0 20.00 14 34.73 10 54.7 1.49 0 0.2 0.16 9 19.4 0.40 21 316.4 20.05 15 36.15 8 61.7 1.18 0 0.3 0.17 9 21.1 0.55 25 339.9 20.61 16 36.38 7 57.7 1.46 0 0.1 0.12 18 21.1 0.50 15 287.0 19.18 17 36.99 8 57.7 1.36 0 0.1 0.09 15 19.3 0.43 19 290.6 19.46 18 37.11 8 59.8 1.74 0 0.1 0.08 12 19.4 0.40 20 328.5 19.79 19 41.00 8 66.4 1.59 0 0.1 0.06 12 19.9 0.41 25 368.2 22.75 20 41.40 8 59.6 1.32 1 0.4 0.26 28 26.2 0.64 26 372.6 18.15 Ave 34.17 7 55.8 1.43 0 0.2 0.14 11 19.4 0.40 20 311.5 19.06 +/- 3.30 1 3.8 0.16 0 0.1 0.06 5 2.1 0.11 3 32.8 1.56 Min 27.87 5 51.1 1.18 0 0.1 0.06 3 15.9 0.28 13 257.1 15.03 Max 41.40 10 66.4 1.74 1 0.4 0.26 28 26.2 0.64 26 372.6 22.75 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, 1897 upper limits, 4841 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 : 670 with multiple volume contributions : 293 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 42 with assignment : 1052 with unique assignment : 770 with multiple assignment : 282 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 : 1742 with multiple volume contributions : 488 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 94 with assignment : 2605 with unique assignment : 2036 with multiple assignment : 569 with reference assignment : 1605 with identical reference assignment : 1272 with compatible reference assignment : 325 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1000 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 HN LYS+ 65 3.0 HZ PHE 72 2.5 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 : 116 with multiple volume contributions : 84 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 17 with assignment : 223 with unique assignment : 145 with multiple assignment : 78 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, 1430 of 5207 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.55E+06 set for 2250 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3427 of 5207 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.35E+06 set for 2250 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 350 of 5207 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.42E+06 set for 2250 atoms. - candid: peaks unassign ** Assignment of 5207 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1419 of 5136 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.31E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=1" 911 upper limits added, 4/1 at lower/upper bound, average 3.72 A. - candid: write upl n15no_edit2-cycle3.upl Distance constraint file "n15no_edit2-cycle3.upl" written, 911 upper limits, 1214 assignments. - candid: caltab Distance constraints: -2.99 A: 66 7.2% 3.00-3.99 A: 545 59.8% 4.00-4.99 A: 299 32.8% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 911 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3389 of 5136 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.23E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=2" 2100 upper limits added, 118/12 at lower/upper bound, average 3.28 A. - candid: write upl c13no_edit2-cycle3.upl Distance constraint file "c13no_edit2-cycle3.upl" written, 2100 upper limits, 2577 assignments. - candid: caltab Distance constraints: -2.99 A: 646 30.8% 3.00-3.99 A: 1316 62.7% 4.00-4.99 A: 113 5.4% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2100 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 328 of 5136 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.51E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=3" 178 upper limits added, 0/0 at lower/upper bound, average 4.01 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 178 upper limits, 265 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 77 43.3% 4.00-4.99 A: 100 56.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 178 100.0% - candid: distance delete 265 distance constraints deleted. - candid: read upl n15no_edit2-cycle3.upl append Distance constraint file "n15no_edit2-cycle3.upl" read, 911 upper limits, 1214 assignments. - candid: read upl c13no_edit2-cycle3.upl append Distance constraint file "c13no_edit2-cycle3.upl" read, 2100 upper limits, 2577 assignments. - candid: distance unique 837 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 178 upper limits, 265 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance multiple 614 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1692 upper limits, 2372 assignments. - candid: caltab Distance constraints: -2.99 A: 306 18.1% 3.00-3.99 A: 1032 61.0% 4.00-4.99 A: 344 20.3% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1692 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 1692 upper limits, 2372 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "CYS" for residue CYSS 53. Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: ssbond 50-53 Constraints for 1 disulphide bridges added. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 42 s, f = 50.2654. Structure annealed in 41 s, f = 52.7859. Structure annealed in 42 s, f = 66.6689. Structure annealed in 42 s, f = 49.3501. Structure annealed in 42 s, f = 45.5028. Structure annealed in 42 s, f = 45.6847. Structure annealed in 42 s, f = 72.3367. Structure annealed in 42 s, f = 62.7695. Structure annealed in 42 s, f = 58.5473. Structure annealed in 42 s, f = 50.2291. Structure annealed in 42 s, f = 56.9970. Structure annealed in 42 s, f = 57.3277. Structure annealed in 42 s, f = 48.8584. Structure annealed in 42 s, f = 48.9961. Structure annealed in 43 s, f = 51.4273. Structure annealed in 43 s, f = 49.4357. Structure annealed in 42 s, f = 55.8066. Structure annealed in 41 s, f = 44.2664. Structure annealed in 42 s, f = 57.3433. Structure annealed in 42 s, f = 86.4725. Structure annealed in 42 s, f = 107.110. Structure annealed in 42 s, f = 55.4095. Structure annealed in 42 s, f = 48.6929. Structure annealed in 42 s, f = 47.2120. Structure annealed in 42 s, f = 50.6096. Structure annealed in 42 s, f = 42.6511. Structure annealed in 42 s, f = 72.2868. Structure annealed in 42 s, f = 48.9475. Structure annealed in 42 s, f = 56.5027. Structure annealed in 41 s, f = 45.2863. Structure annealed in 42 s, f = 51.2150. Structure annealed in 42 s, f = 59.8711. Structure annealed in 42 s, f = 62.5999. Structure annealed in 42 s, f = 47.1528. Structure annealed in 43 s, f = 45.9511. Structure annealed in 43 s, f = 50.5853. Structure annealed in 42 s, f = 49.0914. Structure annealed in 42 s, f = 52.4976. Structure annealed in 42 s, f = 54.6813. Structure annealed in 42 s, f = 69.3657. Structure annealed in 42 s, f = 48.0786. Structure annealed in 42 s, f = 53.5622. Structure annealed in 42 s, f = 50.3342. Structure annealed in 42 s, f = 53.4171. Structure annealed in 42 s, f = 48.7450. Structure annealed in 42 s, f = 50.6475. Structure annealed in 42 s, f = 67.2644. Structure annealed in 42 s, f = 53.0170. Structure annealed in 42 s, f = 70.2915. Structure annealed in 42 s, f = 52.4099. Structure annealed in 42 s, f = 53.0831. Structure annealed in 42 s, f = 80.9036. Structure annealed in 43 s, f = 54.5770. Structure annealed in 43 s, f = 52.5896. Structure annealed in 41 s, f = 61.8667. Structure annealed in 42 s, f = 46.3982. Structure annealed in 42 s, f = 52.1723. Structure annealed in 42 s, f = 52.0764. Structure annealed in 41 s, f = 54.8346. Structure annealed in 42 s, f = 54.0731. Structure annealed in 42 s, f = 109.569. Structure annealed in 42 s, f = 60.4970. Structure annealed in 42 s, f = 49.1344. Structure annealed in 42 s, f = 57.3838. Structure annealed in 42 s, f = 44.9529. Structure annealed in 42 s, f = 49.4398. Structure annealed in 42 s, f = 74.7075. Structure annealed in 42 s, f = 67.5092. Structure annealed in 42 s, f = 50.0355. Structure annealed in 42 s, f = 48.4618. Structure annealed in 42 s, f = 45.7918. Structure annealed in 43 s, f = 49.0553. Structure annealed in 42 s, f = 54.8749. Structure annealed in 42 s, f = 47.6851. Structure annealed in 42 s, f = 55.9312. Structure annealed in 42 s, f = 49.9238. Structure annealed in 42 s, f = 43.4102. Structure annealed in 43 s, f = 117.955. Structure annealed in 42 s, f = 51.6793. Structure annealed in 42 s, f = 62.4766. Structure annealed in 42 s, f = 119.207. Structure annealed in 42 s, f = 41.0988. Structure annealed in 42 s, f = 49.4834. Structure annealed in 42 s, f = 61.9628. Structure annealed in 42 s, f = 48.0820. Structure annealed in 42 s, f = 49.1615. Structure annealed in 42 s, f = 46.5901. Structure annealed in 42 s, f = 45.6245. Structure annealed in 43 s, f = 46.9105. Structure annealed in 43 s, f = 43.5051. Structure annealed in 42 s, f = 65.6352. Structure annealed in 42 s, f = 57.4898. Structure annealed in 42 s, f = 50.3528. Structure annealed in 41 s, f = 51.4829. Structure annealed in 41 s, f = 53.2322. Structure annealed in 34 s, f = 49.3276. Structure annealed in 42 s, f = 61.2223. Structure annealed in 42 s, f = 53.6354. Structure annealed in 34 s, f = 109.250. Structure annealed in 42 s, f = 53.3919. 100 structures finished in 255 s (2 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 41.10 20 77.3 1.12 0 0.0 0.02 16 24.1 0.36 19 293.1 18.67 2 42.65 22 76.8 1.16 0 0.0 0.01 19 24.8 0.39 20 295.6 16.13 3 43.41 28 77.3 1.30 0 0.0 0.01 20 25.5 0.40 17 272.4 18.77 4 43.50 27 82.2 1.23 0 0.0 0.00 15 22.2 0.37 16 231.9 19.56 5 44.27 27 77.7 1.23 0 0.0 0.00 15 23.2 0.37 23 280.0 16.32 6 44.95 26 82.3 1.17 0 0.0 0.00 16 24.5 0.33 24 297.4 18.63 7 45.29 26 83.4 1.24 0 0.1 0.12 17 26.3 0.33 21 318.5 18.96 8 45.50 23 81.9 1.18 0 0.1 0.13 22 27.0 0.46 24 309.5 16.20 9 45.62 31 82.5 1.22 0 0.1 0.09 16 25.6 0.35 22 293.3 16.57 10 45.68 24 84.2 1.09 0 0.3 0.18 19 25.1 0.28 24 340.7 17.47 11 45.79 22 81.7 1.24 0 0.0 0.00 21 26.4 0.33 21 302.7 19.48 12 45.95 30 86.8 1.23 0 0.1 0.09 22 25.4 0.34 18 272.3 19.93 13 46.40 27 82.6 1.19 0 0.0 0.03 19 25.9 0.50 15 275.1 20.10 14 46.59 27 83.9 1.15 0 0.0 0.00 25 26.5 0.35 19 291.1 16.69 15 46.91 28 82.2 1.13 0 0.0 0.01 21 27.6 0.51 27 317.1 18.63 16 47.15 28 83.8 1.23 0 0.1 0.11 14 25.6 0.39 20 314.0 19.49 17 47.21 24 81.5 1.26 1 0.2 0.21 12 26.5 0.47 22 293.3 20.24 18 47.69 28 87.4 1.21 0 0.0 0.00 21 27.5 0.43 14 252.4 19.23 19 48.08 27 86.7 1.15 1 0.3 0.20 15 27.6 0.49 18 285.4 16.02 20 48.08 29 81.6 1.12 0 0.1 0.09 28 28.4 0.62 21 305.4 16.44 Ave 45.59 26 82.2 1.19 0 0.1 0.07 19 25.8 0.40 20 292.1 18.18 +/- 1.81 3 3.0 0.05 0 0.1 0.07 4 1.5 0.08 3 23.7 1.48 Min 41.10 20 76.8 1.09 0 0.0 0.00 12 22.2 0.28 14 231.9 16.02 Max 48.08 31 87.4 1.30 1 0.3 0.21 28 28.4 0.62 27 340.7 20.24 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 1692 upper limits, 2372 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 : 694 with multiple volume contributions : 269 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 43 with assignment : 1051 with unique assignment : 793 with multiple assignment : 258 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 : 1795 with multiple volume contributions : 435 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 101 with assignment : 2598 with unique assignment : 2078 with multiple assignment : 520 with reference assignment : 1605 with identical reference assignment : 1289 with compatible reference assignment : 308 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 993 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 3.2 QD1 LEU 40 2.9 QD2 LEU 40 3.9 QD PHE 59 2.8 QD PHE 60 2.5 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 : 132 with multiple volume contributions : 68 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 160 with multiple assignment : 62 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, 1392 of 5058 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.40E+06 set for 2250 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3356 of 5058 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.12E+06 set for 2250 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 310 of 5058 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.33E+06 set for 2250 atoms. - candid: peaks unassign ** Assignment of 5058 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1381 of 5013 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.85E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=1" 904 upper limits added, 8/1 at lower/upper bound, average 3.59 A. - candid: write upl n15no_edit2-cycle4.upl Distance constraint file "n15no_edit2-cycle4.upl" written, 904 upper limits, 1169 assignments. - candid: caltab Distance constraints: -2.99 A: 98 10.8% 3.00-3.99 A: 590 65.3% 4.00-4.99 A: 215 23.8% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 904 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3332 of 5013 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.94E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=2" 2077 upper limits added, 137/9 at lower/upper bound, average 3.21 A. - candid: write upl c13no_edit2-cycle4.upl Distance constraint file "c13no_edit2-cycle4.upl" written, 2077 upper limits, 2497 assignments. - candid: caltab Distance constraints: -2.99 A: 741 35.7% 3.00-3.99 A: 1230 59.2% 4.00-4.99 A: 84 4.0% 5.00-5.99 A: 22 1.1% 6.00- A: 0 0.0% All: 2077 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 300 of 5013 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.86E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=3" 174 upper limits added, 0/0 at lower/upper bound, average 3.77 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 174 upper limits, 233 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.9% 3.00-3.99 A: 114 65.5% 4.00-4.99 A: 55 31.6% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 174 100.0% - candid: distance delete 233 distance constraints deleted. - candid: read upl n15no_edit2-cycle4.upl append Distance constraint file "n15no_edit2-cycle4.upl" read, 904 upper limits, 1169 assignments. - candid: read upl c13no_edit2-cycle4.upl append Distance constraint file "c13no_edit2-cycle4.upl" read, 2077 upper limits, 2497 assignments. - candid: distance unique 858 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 174 upper limits, 233 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance multiple 582 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1664 upper limits, 2213 assignments. - candid: caltab Distance constraints: -2.99 A: 380 22.8% 3.00-3.99 A: 1026 61.7% 4.00-4.99 A: 248 14.9% 5.00-5.99 A: 10 0.6% 6.00- A: 0 0.0% All: 1664 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, 1664 upper limits, 2213 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "CYS" for residue CYSS 53. Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: ssbond 50-53 Constraints for 1 disulphide bridges added. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 41 s, f = 35.3626. Structure annealed in 40 s, f = 61.8396. Structure annealed in 41 s, f = 34.1810. Structure annealed in 41 s, f = 35.8266. Structure annealed in 41 s, f = 53.4113. Structure annealed in 41 s, f = 56.9887. Structure annealed in 41 s, f = 33.9543. Structure annealed in 41 s, f = 33.7145. Structure annealed in 41 s, f = 48.1775. Structure annealed in 41 s, f = 39.7382. Structure annealed in 41 s, f = 50.4346. Structure annealed in 41 s, f = 44.6593. Structure annealed in 40 s, f = 48.1693. Structure annealed in 41 s, f = 34.6416. Structure annealed in 41 s, f = 37.8702. Structure annealed in 41 s, f = 34.8143. Structure annealed in 42 s, f = 40.3712. Structure annealed in 42 s, f = 67.0504. Structure annealed in 41 s, f = 30.1703. Structure annealed in 41 s, f = 41.0821. Structure annealed in 41 s, f = 34.2210. Structure annealed in 41 s, f = 33.4914. Structure annealed in 40 s, f = 51.8721. Structure annealed in 41 s, f = 33.1537. Structure annealed in 42 s, f = 89.1966. Structure annealed in 41 s, f = 32.5729. Structure annealed in 41 s, f = 47.4326. Structure annealed in 40 s, f = 37.0904. Structure annealed in 41 s, f = 60.4110. Structure annealed in 41 s, f = 31.9922. Structure annealed in 41 s, f = 38.0894. Structure annealed in 41 s, f = 43.0231. Structure annealed in 41 s, f = 37.5473. Structure annealed in 41 s, f = 40.7979. Structure annealed in 42 s, f = 43.9004. Structure annealed in 42 s, f = 35.2921. Structure annealed in 41 s, f = 38.9546. Structure annealed in 41 s, f = 44.4346. Structure annealed in 41 s, f = 39.9133. Structure annealed in 41 s, f = 41.6561. Structure annealed in 41 s, f = 36.7958. Structure annealed in 41 s, f = 47.4841. Structure annealed in 41 s, f = 41.1925. Structure annealed in 41 s, f = 39.3812. Structure annealed in 41 s, f = 37.1349. Structure annealed in 41 s, f = 60.4512. Structure annealed in 41 s, f = 39.5694. Structure annealed in 41 s, f = 32.4140. Structure annealed in 42 s, f = 34.3684. Structure annealed in 41 s, f = 39.8786. Structure annealed in 42 s, f = 38.1388. Structure annealed in 41 s, f = 40.6219. Structure annealed in 42 s, f = 46.2516. Structure annealed in 42 s, f = 46.2586. Structure annealed in 41 s, f = 48.8892. Structure annealed in 41 s, f = 56.4899. Structure annealed in 41 s, f = 40.9104. Structure annealed in 40 s, f = 36.4281. Structure annealed in 41 s, f = 93.3367. Structure annealed in 42 s, f = 44.6962. Structure annealed in 40 s, f = 40.5021. Structure annealed in 42 s, f = 64.0948. Structure annealed in 41 s, f = 33.9031. Structure annealed in 42 s, f = 38.0057. Structure annealed in 40 s, f = 30.8220. Structure annealed in 41 s, f = 58.4623. Structure annealed in 41 s, f = 35.1636. Structure annealed in 41 s, f = 34.6436. Structure annealed in 41 s, f = 35.1898. Structure annealed in 41 s, f = 38.0383. Structure annealed in 42 s, f = 38.7794. Structure annealed in 41 s, f = 36.0643. Structure annealed in 41 s, f = 32.0124. Structure annealed in 41 s, f = 41.5202. Structure annealed in 41 s, f = 37.5977. Structure annealed in 40 s, f = 28.4734. Structure annealed in 41 s, f = 38.8510. Structure annealed in 41 s, f = 34.6961. Structure annealed in 42 s, f = 37.9460. Structure annealed in 41 s, f = 42.0594. Structure annealed in 41 s, f = 55.6864. Structure annealed in 41 s, f = 34.9537. Structure annealed in 41 s, f = 43.8990. Structure annealed in 41 s, f = 58.8089. Structure annealed in 41 s, f = 46.6435. Structure annealed in 41 s, f = 31.2610. Structure annealed in 41 s, f = 54.8131. Structure annealed in 41 s, f = 32.1150. Structure annealed in 42 s, f = 49.6384. Structure annealed in 41 s, f = 41.9123. Structure annealed in 41 s, f = 42.3626. Structure annealed in 41 s, f = 53.2765. Structure annealed in 40 s, f = 35.1625. Structure annealed in 41 s, f = 39.7354. Structure annealed in 41 s, f = 56.3701. Structure annealed in 41 s, f = 42.9463. Structure annealed in 41 s, f = 55.2288. Structure annealed in 41 s, f = 44.8508. Structure annealed in 33 s, f = 35.9155. Structure annealed in 33 s, f = 40.9962. 100 structures finished in 249 s (2 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 28.47 79 71.2 0.87 0 0.0 0.00 5 19.0 0.30 13 216.4 13.28 2 30.17 81 73.5 0.76 0 0.0 0.00 10 19.5 0.29 13 212.8 11.60 3 30.82 89 72.8 0.78 0 0.0 0.00 10 21.3 0.34 13 209.9 11.43 4 31.26 89 74.5 0.81 0 0.2 0.14 9 18.8 0.31 11 206.6 12.05 5 31.99 89 74.7 0.80 0 0.1 0.14 9 23.7 0.39 14 215.0 10.34 6 32.01 93 76.7 0.87 0 0.0 0.00 7 19.2 0.30 14 218.6 14.55 7 32.11 101 78.3 0.70 0 0.0 0.02 5 19.7 0.30 10 205.6 10.11 8 32.41 92 76.4 0.73 0 0.0 0.02 8 20.2 0.49 12 207.5 13.43 9 32.57 95 76.8 0.80 0 0.2 0.13 9 20.8 0.43 14 232.3 10.95 10 33.15 87 77.2 0.96 0 0.2 0.16 6 19.9 0.29 14 250.5 15.15 11 33.49 90 75.7 0.94 0 0.2 0.15 11 21.1 0.34 9 209.0 9.75 12 33.71 91 78.7 0.94 0 0.0 0.00 12 20.1 0.29 9 194.3 11.85 13 33.90 88 76.3 1.05 0 0.2 0.18 6 20.3 0.30 16 230.0 9.53 14 33.95 95 79.1 0.71 0 0.2 0.19 14 20.6 0.31 16 250.4 14.17 15 34.18 84 77.5 0.83 0 0.0 0.00 16 22.7 0.35 13 189.8 13.40 16 34.22 88 78.4 0.97 0 0.0 0.00 11 22.0 0.31 16 224.6 8.26 17 34.37 85 76.2 0.97 0 0.1 0.13 18 24.4 0.34 12 216.3 12.51 18 34.64 90 77.2 1.12 0 0.0 0.00 10 18.3 0.28 13 226.4 10.06 19 34.64 88 78.2 0.99 0 0.0 0.00 7 18.8 0.38 14 234.7 15.14 20 34.70 88 76.9 1.23 0 0.0 0.02 6 21.7 0.31 14 243.8 12.29 Ave 32.84 89 76.3 0.89 0 0.1 0.06 9 20.6 0.33 13 219.7 11.99 +/- 1.65 5 2.0 0.14 0 0.1 0.07 3 1.6 0.05 2 16.4 1.92 Min 28.47 79 71.2 0.70 0 0.0 0.00 5 18.3 0.28 9 189.8 8.26 Max 34.70 101 79.1 1.23 0 0.2 0.19 18 24.4 0.49 16 250.5 15.15 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, 1664 upper limits, 2213 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 : 742 with multiple volume contributions : 221 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 45 with assignment : 1049 with unique assignment : 831 with multiple assignment : 218 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 : 920 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.9 HN LYS+ 102 4.0 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 : 1844 with multiple volume contributions : 386 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 96 with assignment : 2603 with unique assignment : 2121 with multiple assignment : 482 with reference assignment : 1605 with identical reference assignment : 1296 with compatible reference assignment : 300 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 998 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.9 QB LYS+ 33 3.0 QD1 LEU 40 2.8 QD2 LEU 40 5.0 QD PHE 59 2.9 QD PHE 60 2.7 HN LYS+ 65 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 : 153 with multiple volume contributions : 47 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 179 with multiple assignment : 43 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, 1347 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.92E+06 set for 2250 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3288 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.67E+06 set for 2250 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 288 of 4923 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.63E+06 set for 2250 atoms. - candid: peaks unassign ** Assignment of 4923 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 4866 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.11E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=1" 894 upper limits added, 4/1 at lower/upper bound, average 3.70 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: 68 7.6% 3.00-3.99 A: 543 60.7% 4.00-4.99 A: 282 31.5% 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, 3257 of 4866 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.36E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=2" 2052 upper limits added, 109/17 at lower/upper bound, average 3.31 A. - candid: write upl c13no_edit2-cycle5.upl Distance constraint file "c13no_edit2-cycle5.upl" written, 2052 upper limits, 2397 assignments. - candid: caltab Distance constraints: -2.99 A: 602 29.3% 3.00-3.99 A: 1294 63.1% 4.00-4.99 A: 132 6.4% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 2052 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 281 of 4866 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.78E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 0/0 at lower/upper bound, average 3.76 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 177 upper limits, 217 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.8% 3.00-3.99 A: 116 65.5% 4.00-4.99 A: 56 31.6% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 217 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, 2052 upper limits, 2397 assignments. - candid: distance unique 868 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 177 upper limits, 217 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: distance multiple 619 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1578 upper limits, 2002 assignments. - candid: caltab Distance constraints: -2.99 A: 279 17.7% 3.00-3.99 A: 986 62.5% 4.00-4.99 A: 304 19.3% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1578 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, 1578 upper limits, 2002 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "CYS" for residue CYSS 53. Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: ssbond 50-53 Constraints for 1 disulphide bridges added. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 39 s, f = 15.8516. Structure annealed in 39 s, f = 12.1988. Structure annealed in 39 s, f = 39.6030. Structure annealed in 39 s, f = 15.7268. Structure annealed in 39 s, f = 13.4623. Structure annealed in 40 s, f = 11.9734. Structure annealed in 39 s, f = 11.3276. Structure annealed in 39 s, f = 13.6157. Structure annealed in 39 s, f = 13.8489. Structure annealed in 39 s, f = 10.8469. Structure annealed in 39 s, f = 15.6254. Structure annealed in 39 s, f = 9.44903. Structure annealed in 39 s, f = 13.6116. Structure annealed in 39 s, f = 21.8710. Structure annealed in 39 s, f = 23.9231. Structure annealed in 39 s, f = 9.58572. Structure annealed in 40 s, f = 8.02267. Structure annealed in 40 s, f = 24.6564. Structure annealed in 39 s, f = 15.4849. Structure annealed in 39 s, f = 12.0325. Structure annealed in 39 s, f = 14.2295. Structure annealed in 39 s, f = 9.83551. Structure annealed in 39 s, f = 9.24371. Structure annealed in 39 s, f = 10.6117. Structure annealed in 40 s, f = 14.1543. Structure annealed in 39 s, f = 33.1424. Structure annealed in 39 s, f = 11.5093. Structure annealed in 39 s, f = 13.1627. Structure annealed in 39 s, f = 19.2980. Structure annealed in 39 s, f = 21.9772. Structure annealed in 40 s, f = 20.7412. Structure annealed in 39 s, f = 39.2855. Structure annealed in 40 s, f = 9.41787. Structure annealed in 40 s, f = 11.1443. Structure annealed in 40 s, f = 20.8510. Structure annealed in 40 s, f = 14.4709. Structure annealed in 39 s, f = 9.21154. Structure annealed in 39 s, f = 8.59169. Structure annealed in 39 s, f = 42.7769. Structure annealed in 39 s, f = 10.7920. Structure annealed in 40 s, f = 13.8884. Structure annealed in 39 s, f = 15.7075. Structure annealed in 39 s, f = 24.4545. Structure annealed in 39 s, f = 13.0178. Structure annealed in 39 s, f = 22.9659. Structure annealed in 39 s, f = 10.0512. Structure annealed in 39 s, f = 10.3885. Structure annealed in 39 s, f = 9.76163. Structure annealed in 39 s, f = 10.3098. Structure annealed in 39 s, f = 31.6979. Structure annealed in 40 s, f = 12.2474. Structure annealed in 40 s, f = 23.2160. Structure annealed in 40 s, f = 12.9593. Structure annealed in 40 s, f = 15.6133. Structure annealed in 39 s, f = 12.6858. Structure annealed in 39 s, f = 9.67379. Structure annealed in 39 s, f = 12.7551. Structure annealed in 39 s, f = 15.1313. Structure annealed in 39 s, f = 9.64530. Structure annealed in 40 s, f = 9.90003. Structure annealed in 38 s, f = 10.6898. Structure annealed in 39 s, f = 10.9614. Structure annealed in 39 s, f = 15.1769. Structure annealed in 39 s, f = 10.3347. Structure annealed in 39 s, f = 16.6723. Structure annealed in 39 s, f = 10.7047. Structure annealed in 39 s, f = 15.4292. Structure annealed in 39 s, f = 17.8897. Structure annealed in 39 s, f = 8.98639. Structure annealed in 39 s, f = 28.6766. Structure annealed in 40 s, f = 14.4848. Structure annealed in 40 s, f = 16.2142. Structure annealed in 39 s, f = 15.3547. Structure annealed in 39 s, f = 15.5885. Structure annealed in 38 s, f = 13.8078. Structure annealed in 39 s, f = 21.1634. Structure annealed in 40 s, f = 32.7134. Structure annealed in 39 s, f = 20.7756. Structure annealed in 39 s, f = 24.2109. Structure annealed in 39 s, f = 13.5641. Structure annealed in 39 s, f = 11.6600. Structure annealed in 39 s, f = 8.55358. Structure annealed in 40 s, f = 15.3658. Structure annealed in 39 s, f = 13.8758. Structure annealed in 39 s, f = 8.83797. Structure annealed in 39 s, f = 8.62857. Structure annealed in 40 s, f = 21.7234. Structure annealed in 39 s, f = 10.9488. Structure annealed in 40 s, f = 14.7121. Structure annealed in 40 s, f = 25.8530. Structure annealed in 39 s, f = 14.4524. Structure annealed in 39 s, f = 11.7679. Structure annealed in 39 s, f = 14.3620. Structure annealed in 38 s, f = 17.6066. Structure annealed in 43 s, f = 12.7614. Structure annealed in 39 s, f = 18.3372. Structure annealed in 39 s, f = 32.7452. Structure annealed in 42 s, f = 10.3421. Structure annealed in 40 s, f = 10.0845. Structure annealed in 40 s, f = 10.5993. 100 structures finished in 242 s (2 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 8.02 119 29.6 0.52 0 0.2 0.11 1 11.2 0.26 1 108.0 5.29 2 8.55 114 28.8 0.61 0 0.0 0.00 4 11.5 0.33 4 108.4 8.99 3 8.59 110 28.5 0.83 0 0.1 0.04 3 12.1 0.27 5 113.6 9.89 4 8.63 116 29.4 0.68 0 0.1 0.11 1 9.5 0.23 3 101.1 6.48 5 8.84 114 29.2 0.78 0 0.0 0.00 4 12.1 0.24 3 108.4 9.47 6 8.99 127 31.9 0.81 0 0.0 0.04 5 10.7 0.29 4 101.0 8.00 7 9.21 129 30.9 0.49 0 0.0 0.03 3 12.6 0.23 6 140.9 8.16 8 9.24 127 32.2 0.50 0 0.3 0.19 1 11.4 0.25 4 120.4 8.79 9 9.42 134 32.3 0.52 0 0.3 0.18 3 12.2 0.21 5 112.4 6.55 10 9.45 121 31.4 0.79 0 0.1 0.05 4 10.9 0.23 3 108.2 8.20 11 9.59 133 32.3 0.43 0 0.0 0.00 4 13.0 0.31 3 124.9 10.59 12 9.65 127 32.7 0.79 0 0.1 0.10 0 11.6 0.18 3 91.3 6.17 13 9.67 141 33.6 0.53 0 0.1 0.11 3 12.0 0.26 3 120.6 8.23 14 9.76 128 31.9 0.78 0 0.0 0.02 3 11.9 0.23 5 125.2 7.91 15 9.84 120 31.1 0.81 0 0.1 0.08 2 12.1 0.25 2 105.4 9.46 16 9.90 128 32.9 0.64 0 0.0 0.00 4 12.6 0.34 2 111.0 6.97 17 10.05 112 31.4 0.90 0 0.1 0.09 3 11.4 0.26 7 143.2 7.43 18 10.08 125 31.3 0.57 0 0.1 0.09 2 12.2 0.36 8 135.4 8.18 19 10.31 128 33.5 0.56 0 0.2 0.19 6 12.2 0.28 6 104.9 6.49 20 10.33 127 33.0 0.70 0 0.1 0.08 4 12.8 0.28 5 126.9 8.72 Ave 9.41 124 31.4 0.66 0 0.1 0.07 3 11.8 0.26 4 115.6 8.00 +/- 0.62 8 1.5 0.14 0 0.1 0.06 1 0.8 0.04 2 13.5 1.33 Min 8.02 110 28.5 0.43 0 0.0 0.00 0 9.5 0.18 1 91.3 5.29 Max 10.33 141 33.6 0.90 0 0.3 0.19 6 13.0 0.36 8 143.2 10.59 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, 1578 upper limits, 2002 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 : 782 with multiple volume contributions : 181 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 44 with assignment : 1050 with unique assignment : 870 with multiple assignment : 180 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 : 921 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.9 HN LYS+ 102 3.9 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 : 1928 with multiple volume contributions : 302 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 93 with assignment : 2606 with unique assignment : 2198 with multiple assignment : 408 with reference assignment : 1605 with identical reference assignment : 1322 with compatible reference assignment : 274 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 1001 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.9 QD1 LEU 40 2.8 QD2 LEU 40 4.9 QD PHE 59 2.8 HN LYS+ 65 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 : 166 with multiple volume contributions : 34 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 189 with multiple assignment : 33 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, 1293 of 4762 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 2250 atoms. - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3193 of 4762 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.54E+06 set for 2250 atoms. - candid: peaks select " ** list=3" 240 of 4033 peaks, 276 of 4762 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.39E+07 set for 2250 atoms. - candid: peaks unassign ** Assignment of 4762 peaks deleted. - candid: peaks select ** 4033 of 4033 peaks, 4033 of 4033 assignments selected. - candid: peaks select " ** list=1" 1094 of 4033 peaks, 1281 of 4722 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.62E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=1" 897 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, 897 upper limits, 1062 assignments. - candid: caltab Distance constraints: -2.99 A: 27 3.0% 3.00-3.99 A: 481 53.6% 4.00-4.99 A: 387 43.1% 5.00-5.99 A: 2 0.2% 6.00- A: 0 0.0% All: 897 100.0% - candid: peaks select " ** list=2" 2699 of 4033 peaks, 3171 of 4722 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.47E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=2" 2059 upper limits added, 53/22 at lower/upper bound, average 3.52 A. - candid: write upl c13no_edit2-cycle6.upl Distance constraint file "c13no_edit2-cycle6.upl" written, 2059 upper limits, 2318 assignments. - candid: caltab Distance constraints: -2.99 A: 374 18.2% 3.00-3.99 A: 1300 63.1% 4.00-4.99 A: 345 16.8% 5.00-5.99 A: 40 1.9% 6.00- A: 0 0.0% All: 2059 100.0% - candid: peaks select " ** list=3" 240 of 4033 peaks, 270 of 4722 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.35E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=3" 179 upper limits added, 0/0 at lower/upper bound, average 3.99 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 179 upper limits, 208 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 81 45.3% 4.00-4.99 A: 97 54.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 179 100.0% - candid: distance delete 208 distance constraints deleted. - candid: read upl n15no_edit2-cycle6.upl append Distance constraint file "n15no_edit2-cycle6.upl" read, 897 upper limits, 1062 assignments. - candid: read upl c13no_edit2-cycle6.upl append Distance constraint file "c13no_edit2-cycle6.upl" read, 2059 upper limits, 2318 assignments. - candid: distance unique 919 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 179 upper limits, 208 assignments. - candid: distance unique 64 duplicate distance constraints deleted. - candid: distance multiple 683 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1469 upper limits, 1764 assignments. - candid: caltab Distance constraints: -2.99 A: 122 8.3% 3.00-3.99 A: 839 57.1% 4.00-4.99 A: 494 33.6% 5.00-5.99 A: 14 1.0% 6.00- A: 0 0.0% All: 1469 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, 1469 upper limits, 1764 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "CYS" for residue CYSS 53. Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: ssbond 50-53 Constraints for 1 disulphide bridges added. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 38 s, f = 25.1997. Structure annealed in 37 s, f = 11.4604. Structure annealed in 38 s, f = 2.81945. Structure annealed in 38 s, f = 2.25193. Structure annealed in 38 s, f = 8.18970. Structure annealed in 38 s, f = 4.75231. Structure annealed in 38 s, f = 8.64608. Structure annealed in 38 s, f = 2.65467. Structure annealed in 37 s, f = 3.01500. Structure annealed in 38 s, f = 2.49539. Structure annealed in 37 s, f = 3.36059. Structure annealed in 37 s, f = 8.55370. Structure annealed in 37 s, f = 3.23074. Structure annealed in 37 s, f = 2.18735. Structure annealed in 38 s, f = 5.33114. Structure annealed in 38 s, f = 3.71231. Structure annealed in 38 s, f = 3.87680. Structure annealed in 39 s, f = 3.32148. Structure annealed in 37 s, f = 4.16676. Structure annealed in 38 s, f = 4.10989. Structure annealed in 38 s, f = 26.6484. Structure annealed in 37 s, f = 4.96379. Structure annealed in 37 s, f = 16.3149. Structure annealed in 37 s, f = 5.39529. Structure annealed in 38 s, f = 5.26406. Structure annealed in 37 s, f = 3.17466. Structure annealed in 38 s, f = 3.31958. Structure annealed in 37 s, f = 3.31080. Structure annealed in 38 s, f = 4.42146. Structure annealed in 38 s, f = 3.30256. Structure annealed in 37 s, f = 6.52433. Structure annealed in 37 s, f = 4.34229. Structure annealed in 37 s, f = 2.70847. Structure annealed in 38 s, f = 6.46229. Structure annealed in 39 s, f = 6.21705. Structure annealed in 38 s, f = 39.4152. Structure annealed in 37 s, f = 3.68259. Structure annealed in 37 s, f = 4.93764. Structure annealed in 37 s, f = 2.06821. Structure annealed in 38 s, f = 2.69194. Structure annealed in 38 s, f = 6.07612. Structure annealed in 37 s, f = 5.00068. Structure annealed in 38 s, f = 3.99758. Structure annealed in 38 s, f = 14.1207. Structure annealed in 38 s, f = 6.52551. Structure annealed in 37 s, f = 3.43376. Structure annealed in 37 s, f = 2.47399. Structure annealed in 38 s, f = 4.13794. Structure annealed in 38 s, f = 5.14917. Structure annealed in 38 s, f = 5.08019. Structure annealed in 38 s, f = 39.6793. Structure annealed in 38 s, f = 3.25199. Structure annealed in 39 s, f = 2.56217. Structure annealed in 39 s, f = 19.0750. Structure annealed in 37 s, f = 2.91127. Structure annealed in 37 s, f = 2.39296. Structure annealed in 37 s, f = 3.59437. Structure annealed in 38 s, f = 2.76480. Structure annealed in 37 s, f = 8.92777. Structure annealed in 37 s, f = 14.6108. Structure annealed in 37 s, f = 3.63898. Structure annealed in 37 s, f = 3.31459. Structure annealed in 37 s, f = 15.2857. Structure annealed in 37 s, f = 2.80552. Structure annealed in 38 s, f = 3.08101. Structure annealed in 38 s, f = 10.9039. Structure annealed in 38 s, f = 5.72112. Structure annealed in 38 s, f = 9.96800. Structure annealed in 38 s, f = 7.26266. Structure annealed in 37 s, f = 8.13266. Structure annealed in 38 s, f = 8.30555. Structure annealed in 38 s, f = 2.66630. Structure annealed in 37 s, f = 6.55451. Structure annealed in 37 s, f = 1.86083. Structure annealed in 37 s, f = 5.12263. Structure annealed in 37 s, f = 4.12431. Structure annealed in 40 s, f = 4.48754. Structure annealed in 38 s, f = 15.4094. Structure annealed in 37 s, f = 3.69504. Structure annealed in 39 s, f = 8.32838. Structure annealed in 39 s, f = 4.18411. Structure annealed in 37 s, f = 2.49786. Structure annealed in 37 s, f = 4.41397. Structure annealed in 37 s, f = 2.36477. Structure annealed in 38 s, f = 6.21837. Structure annealed in 37 s, f = 10.2671. Structure annealed in 38 s, f = 7.39512. Structure annealed in 38 s, f = 21.3637. Structure annealed in 39 s, f = 26.8418. Structure annealed in 38 s, f = 13.1569. Structure annealed in 38 s, f = 4.98868. Structure annealed in 38 s, f = 2.71986. Structure annealed in 37 s, f = 3.51012. Structure annealed in 38 s, f = 21.4847. Structure annealed in 37 s, f = 2.78610. Structure annealed in 37 s, f = 2.82012. Structure annealed in 30 s, f = 5.06682. Structure annealed in 30 s, f = 3.10446. Structure annealed in 44 s, f = 7.59123. Structure annealed in 44 s, f = 5.42904. 100 structures finished in 235 s (2 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.86 29 9.3 0.41 0 0.1 0.05 0 5.7 0.17 0 42.3 2.58 2 2.07 34 9.6 0.36 1 0.3 0.26 0 5.3 0.20 1 44.0 6.82 3 2.19 35 10.6 0.28 0 0.2 0.17 0 5.9 0.20 1 56.6 5.32 4 2.26 34 9.0 0.36 0 0.0 0.00 1 6.7 0.20 0 44.6 3.19 5 2.36 38 10.0 0.38 0 0.3 0.18 2 5.1 0.25 0 57.4 4.73 6 2.39 37 10.3 0.41 0 0.1 0.06 1 5.4 0.29 0 49.5 3.43 7 2.47 35 10.1 0.44 0 0.1 0.05 1 6.1 0.23 0 67.3 4.36 8 2.50 38 11.0 0.44 0 0.1 0.11 0 5.5 0.20 0 65.0 4.02 9 2.50 39 10.0 0.43 0 0.2 0.17 0 6.3 0.18 1 68.6 8.01 10 2.56 37 10.0 0.41 0 0.2 0.20 1 6.0 0.29 2 58.9 5.40 11 2.65 42 11.6 0.40 0 0.2 0.20 0 6.2 0.18 2 72.9 5.69 12 2.67 44 11.3 0.58 0 0.1 0.10 0 5.7 0.15 1 63.4 6.87 13 2.69 34 10.4 0.57 1 0.2 0.22 0 5.8 0.18 2 63.1 6.28 14 2.71 45 11.2 0.34 0 0.0 0.05 1 6.0 0.21 2 82.6 5.18 15 2.72 41 11.5 0.40 0 0.0 0.04 1 6.0 0.29 0 69.1 3.40 16 2.76 34 9.9 0.52 0 0.0 0.03 1 5.6 0.20 2 74.1 6.05 17 2.79 40 11.6 0.37 0 0.3 0.19 1 7.1 0.27 0 63.3 4.76 18 2.81 51 12.4 0.41 0 0.1 0.08 1 6.5 0.21 0 73.3 4.77 19 2.82 42 10.8 0.33 1 0.2 0.22 0 6.7 0.18 4 75.9 8.61 20 2.82 38 11.6 0.43 0 0.0 0.00 1 5.7 0.20 0 68.0 4.92 Ave 2.53 38 10.6 0.41 0 0.1 0.12 1 6.0 0.21 1 63.0 5.22 +/- 0.26 5 0.9 0.07 0 0.1 0.08 1 0.5 0.04 1 10.9 1.54 Min 1.86 29 9.0 0.28 0 0.0 0.00 0 5.1 0.15 0 42.3 2.58 Max 2.82 51 12.4 0.58 1 0.3 0.26 2 7.1 0.29 4 82.6 8.61 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, 1469 upper limits, 1764 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 : 53 with assignment : 1041 with unique assignment : 1041 with multiple assignment : 0 with reference assignment : 129 with identical reference assignment : 128 with compatible reference assignment : 0 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 912 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 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 : 108 with assignment : 2591 with unique assignment : 2591 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1573 with compatible reference assignment : 0 with incompatible reference assignment : 31 with additional reference assignment : 1 with additional assignment : 987 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.5 QD2 LEU 40 3.5 HN LYS+ 65 3.0 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 : 200 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 18 with assignment : 222 with unique assignment : 222 with multiple assignment : 0 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - 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 1.35E+07 set for 2250 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 4.93E+06 set for 2250 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 2.28E+07 set for 2250 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, 1018 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 2250 atoms. - candid: peaks calibrate " ** list=1" 889 upper limits added, 0/1 at lower/upper bound, average 3.98 A. - candid: write upl n15no_edit2-cycle7.upl Distance constraint file "n15no_edit2-cycle7.upl" written, 889 upper limits, 889 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.1% 3.00-3.99 A: 442 49.7% 4.00-4.99 A: 418 47.0% 5.00-5.99 A: 10 1.1% 6.00- A: 0 0.0% All: 889 100.0% - 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, 2501 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 3.69E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=2" 2036 upper limits added, 45/23 at lower/upper bound, average 3.55 A. - candid: write upl c13no_edit2-cycle7.upl Distance constraint file "c13no_edit2-cycle7.upl" written, 2036 upper limits, 2036 assignments. - candid: caltab Distance constraints: -2.99 A: 339 16.7% 3.00-3.99 A: 1272 62.5% 4.00-4.99 A: 379 18.6% 5.00-5.99 A: 46 2.3% 6.00- A: 0 0.0% All: 2036 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, 211 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 5.76E+06 set for 2250 atoms. - candid: peaks calibrate " ** list=3" 179 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, 179 upper limits, 179 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 74 41.3% 4.00-4.99 A: 104 58.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 179 100.0% - candid: distance delete 179 distance constraints deleted. - candid: read upl n15no_edit2-cycle7.upl append Distance constraint file "n15no_edit2-cycle7.upl" read, 889 upper limits, 889 assignments. - candid: read upl c13no_edit2-cycle7.upl append Distance constraint file "c13no_edit2-cycle7.upl" read, 2036 upper limits, 2036 assignments. - candid: distance unique 1060 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 179 upper limits, 179 assignments. - candid: distance unique 76 duplicate distance constraints deleted. - candid: distance multiple 613 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1355 upper limits, 1355 assignments. - candid: caltab Distance constraints: -2.99 A: 101 7.5% 3.00-3.99 A: 740 54.6% 4.00-4.99 A: 495 36.5% 5.00-5.99 A: 19 1.4% 6.00- A: 0 0.0% All: 1355 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, 1355 upper limits, 1355 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "CYS" for residue CYSS 53. Angle constraint file "at3g51030.aco" read, 169 constraints for 169 angles. - CANDID:ANNEAL: ssbond 50-53 Constraints for 1 disulphide bridges added. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 36 s, f = 13.3557. Structure annealed in 35 s, f = 8.52714. Structure annealed in 35 s, f = 9.51711. Structure annealed in 35 s, f = 3.83983. Structure annealed in 35 s, f = 9.10485. Structure annealed in 35 s, f = 5.28669. Structure annealed in 36 s, f = 3.78294. Structure annealed in 36 s, f = 16.2080. Structure annealed in 36 s, f = 6.61228. Structure annealed in 35 s, f = 4.98828. Structure annealed in 35 s, f = 11.2218. Structure annealed in 35 s, f = 4.11006. Structure annealed in 36 s, f = 3.22235. Structure annealed in 35 s, f = 3.03252. Structure annealed in 36 s, f = 2.86682. Structure annealed in 36 s, f = 6.36020. Structure annealed in 36 s, f = 26.6481. Structure annealed in 36 s, f = 3.01877. Structure annealed in 35 s, f = 6.17339. Structure annealed in 35 s, f = 4.84294. Structure annealed in 35 s, f = 4.43434. Structure annealed in 35 s, f = 3.38742. Structure annealed in 35 s, f = 5.77936. Structure annealed in 36 s, f = 10.3867. Structure annealed in 36 s, f = 3.16807. Structure annealed in 36 s, f = 4.30638. Structure annealed in 35 s, f = 10.9208. Structure annealed in 35 s, f = 6.13740. Structure annealed in 35 s, f = 23.0630. Structure annealed in 35 s, f = 5.13076. Structure annealed in 35 s, f = 5.87703. Structure annealed in 36 s, f = 28.3474. Structure annealed in 36 s, f = 23.0208. Structure annealed in 36 s, f = 12.5334. Structure annealed in 36 s, f = 6.75970. Structure annealed in 37 s, f = 20.4386. Structure annealed in 35 s, f = 3.56824. Structure annealed in 35 s, f = 20.6339. Structure annealed in 36 s, f = 22.9792. Structure annealed in 36 s, f = 5.26169. Structure annealed in 36 s, f = 7.93471. Structure annealed in 36 s, f = 18.4753. Structure annealed in 36 s, f = 9.16562. Structure annealed in 35 s, f = 5.47802. Structure annealed in 36 s, f = 11.5358. Structure annealed in 36 s, f = 13.1067. Structure annealed in 35 s, f = 5.12056. Structure annealed in 35 s, f = 4.25490. Structure annealed in 35 s, f = 49.5163. Structure annealed in 35 s, f = 5.87710. Structure annealed in 35 s, f = 3.53776. Structure annealed in 36 s, f = 5.77847. Structure annealed in 36 s, f = 3.23119. Structure annealed in 36 s, f = 7.07484. Structure annealed in 35 s, f = 4.83397. Structure annealed in 35 s, f = 16.0065. Structure annealed in 34 s, f = 9.99831. Structure annealed in 35 s, f = 7.96753. Structure annealed in 35 s, f = 4.75475. Structure annealed in 36 s, f = 10.9298. Structure annealed in 35 s, f = 4.57496. Structure annealed in 35 s, f = 22.9319. Structure annealed in 36 s, f = 6.12381. Structure annealed in 36 s, f = 3.41978. Structure annealed in 36 s, f = 15.4412. Structure annealed in 35 s, f = 9.27696. Structure annealed in 36 s, f = 4.82228. Structure annealed in 35 s, f = 3.60818. Structure annealed in 35 s, f = 8.67582. Structure annealed in 35 s, f = 6.45732. Structure annealed in 37 s, f = 19.6760. Structure annealed in 36 s, f = 4.97789. Structure annealed in 36 s, f = 8.71523. Structure annealed in 35 s, f = 5.09368. Structure annealed in 36 s, f = 4.80883. Structure annealed in 35 s, f = 7.13149. Structure annealed in 36 s, f = 10.8463. Structure annealed in 35 s, f = 4.64115. Structure annealed in 37 s, f = 3.10441. Structure annealed in 36 s, f = 11.6319. Structure annealed in 36 s, f = 11.4899. Structure annealed in 35 s, f = 6.41951. Structure annealed in 36 s, f = 2.95825. Structure annealed in 36 s, f = 9.11279. Structure annealed in 36 s, f = 3.72844. Structure annealed in 36 s, f = 4.16642. Structure annealed in 35 s, f = 4.00189. Structure annealed in 35 s, f = 9.65858. Structure annealed in 37 s, f = 11.7281. Structure annealed in 37 s, f = 44.1820. Structure annealed in 35 s, f = 6.22384. Structure annealed in 36 s, f = 3.72215. Structure annealed in 35 s, f = 5.04781. Structure annealed in 35 s, f = 6.84397. Structure annealed in 35 s, f = 7.27041. Structure annealed in 35 s, f = 14.4915. Structure annealed in 41 s, f = 8.40644. Structure annealed in 35 s, f = 4.74111. Structure annealed in 42 s, f = 7.76293. Structure annealed in 35 s, f = 7.88297. 100 structures finished in 223 s (2 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 2.87 38 10.9 0.34 0 0.0 0.00 1 6.6 0.25 0 63.6 3.51 2 2.96 48 11.9 0.70 0 0.1 0.10 0 4.7 0.16 0 66.8 3.68 3 3.02 42 12.8 0.41 1 0.3 0.25 0 6.4 0.17 2 71.8 6.06 4 3.03 44 12.0 0.40 0 0.2 0.15 1 6.2 0.28 0 63.5 3.85 5 3.10 44 12.2 0.43 0 0.2 0.16 0 6.3 0.17 0 90.1 4.66 6 3.17 47 12.5 0.35 1 0.3 0.24 1 6.6 0.30 1 65.7 6.27 7 3.22 38 12.0 0.41 0 0.1 0.10 2 5.5 0.32 1 62.0 6.39 8 3.23 45 12.8 0.44 1 0.3 0.25 0 5.6 0.19 1 64.4 5.80 9 3.39 39 12.3 0.61 0 0.1 0.07 1 6.8 0.31 0 66.0 3.96 10 3.42 44 12.4 0.69 0 0.1 0.11 1 6.0 0.30 0 65.9 4.02 11 3.54 47 12.9 0.49 1 0.3 0.30 0 7.2 0.18 2 80.2 6.82 12 3.57 51 13.8 0.44 0 0.0 0.02 1 7.0 0.22 0 75.1 4.09 13 3.61 57 14.2 0.41 1 0.3 0.31 1 6.5 0.30 1 79.9 5.28 14 3.72 47 13.9 0.48 1 0.3 0.29 1 7.1 0.21 2 76.0 5.96 15 3.73 63 15.3 0.43 0 0.1 0.09 0 6.5 0.17 0 92.0 4.54 16 3.78 43 13.0 0.58 0 0.0 0.00 1 6.8 0.24 0 71.6 4.64 17 3.84 56 14.0 0.37 1 0.2 0.22 0 8.3 0.17 1 98.5 5.42 18 4.00 48 13.8 0.41 1 0.2 0.22 1 7.3 0.25 1 86.2 5.21 19 4.11 40 13.1 0.64 0 0.0 0.00 2 6.0 0.30 0 66.7 4.78 20 4.17 50 14.6 0.52 1 0.3 0.28 0 7.1 0.19 1 77.6 5.22 Ave 3.47 47 13.0 0.48 0 0.2 0.16 1 6.5 0.23 1 74.2 5.01 +/- 0.38 6 1.0 0.11 0 0.1 0.11 1 0.8 0.06 1 10.5 0.96 Min 2.87 38 10.9 0.34 0 0.0 0.00 0 4.7 0.16 0 62.0 3.51 Max 4.17 63 15.3 0.70 1 0.3 0.31 2 8.3 0.32 2 98.5 6.82 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 12-Aug-2004 11:58:13