22-Jul-2004 21:47:54 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "at3g51030.seq" read, 124 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID: candid peaks=n15no,c13no,c13noar prot=at3g51030 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13noar prot=at3g51030 ------------------------------------------------------------ Peak list : n15no Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CG2 ILE 19 58.046 11.300 27.000 CB THR 23 31.514 64.700 75.700 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CD1 ILE 56 56.428 8.000 18.000 CA ALA 57 57.398 47.150 57.300 CB ALA 57 57.722 14.500 24.200 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 CG2 VAL 70 63.870 15.300 26.200 HN VAL 83 6.591 6.680 10.150 CG2 VAL 83 62.252 15.300 26.200 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CD1 ILE 89 50.604 8.000 18.000 CG1 VAL 107 63.870 15.300 26.200 CG2 VAL 107 62.575 15.300 26.200 CA THR 118 26.013 56.800 69.100 CB THR 118 26.660 64.700 75.700 CG2 THR 118 62.252 17.500 25.700 CA ILE 119 66.884 55.200 66.600 CB ALA 124 61.605 14.500 24.200 27 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 2965 of 9547 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.00E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 928 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 928 upper limits, 2768 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.5% 3.00-3.99 A: 480 51.7% 4.00-4.99 A: 417 44.9% 5.00-5.99 A: 8 0.9% 6.00- A: 0 0.0% All: 928 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 5897 of 9547 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.94E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2145 upper limits added, 36/29 at lower/upper bound, average 3.73 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 2145 upper limits, 5130 assignments. - candid: caltab Distance constraints: -2.99 A: 246 11.5% 3.00-3.99 A: 1189 55.4% 4.00-4.99 A: 648 30.2% 5.00-5.99 A: 62 2.9% 6.00- A: 0 0.0% All: 2145 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 685 of 9547 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 192 upper limits added, 1/0 at lower/upper bound, average 3.58 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 192 upper limits, 632 assignments. - candid: caltab Distance constraints: -2.99 A: 14 7.3% 3.00-3.99 A: 161 83.9% 4.00-4.99 A: 17 8.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 192 100.0% - candid: distance delete 632 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 928 upper limits, 2768 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 2145 upper limits, 5130 assignments. - candid: distance unique 243 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 192 upper limits, 632 assignments. - candid: distance unique 6 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 358 of 3016 distance constraints, 1197 of 8174 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 358 constraints: 2 unchanged, 356 combined, 0 deleted. - candid: distance select "*, *" 3016 of 3016 distance constraints, 9460 of 9460 assignments selected. - candid: distance multiple 1078 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1938 upper limits, 7210 assignments. - candid: caltab Distance constraints: -2.99 A: 93 4.8% 3.00-3.99 A: 1273 65.7% 4.00-4.99 A: 542 28.0% 5.00-5.99 A: 30 1.5% 6.00- A: 0 0.0% All: 1938 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1938 upper limits, 7210 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39584). Structure annealed in 62 s, f = 243.133. Structure annealed in 61 s, f = 86.9915. Structure annealed in 62 s, f = 184.020. Structure annealed in 61 s, f = 111.997. Structure annealed in 62 s, f = 203.628. Structure annealed in 62 s, f = 151.248. Structure annealed in 62 s, f = 174.572. Structure annealed in 63 s, f = 218.900. Structure annealed in 62 s, f = 189.255. Structure annealed in 62 s, f = 130.963. Structure annealed in 62 s, f = 159.516. Structure annealed in 62 s, f = 164.721. Structure annealed in 60 s, f = 94.8608. Structure annealed in 62 s, f = 139.082. Structure annealed in 62 s, f = 241.909. Structure annealed in 62 s, f = 162.991. Structure annealed in 62 s, f = 216.288. Structure annealed in 62 s, f = 184.753. Structure annealed in 61 s, f = 178.379. Structure annealed in 61 s, f = 77.9725. Structure annealed in 61 s, f = 148.201. Structure annealed in 62 s, f = 146.531. Structure annealed in 61 s, f = 130.092. Structure annealed in 63 s, f = 217.986. Structure annealed in 60 s, f = 105.121. Structure annealed in 62 s, f = 121.041. Structure annealed in 62 s, f = 190.233. Structure annealed in 62 s, f = 155.690. Structure annealed in 60 s, f = 80.8259. Structure annealed in 63 s, f = 187.980. Structure annealed in 61 s, f = 145.711. Structure annealed in 62 s, f = 138.618. Structure annealed in 61 s, f = 156.014. Structure annealed in 62 s, f = 179.465. Structure annealed in 60 s, f = 132.805. Structure annealed in 62 s, f = 194.906. Structure annealed in 61 s, f = 119.023. Structure annealed in 63 s, f = 192.672. Structure annealed in 61 s, f = 139.604. Structure annealed in 62 s, f = 209.172. Structure annealed in 62 s, f = 191.268. Structure annealed in 63 s, f = 222.124. Structure annealed in 61 s, f = 191.823. Structure annealed in 63 s, f = 244.364. Structure annealed in 60 s, f = 152.004. Structure annealed in 62 s, f = 178.616. Structure annealed in 62 s, f = 196.855. Structure annealed in 63 s, f = 182.646. Structure annealed in 62 s, f = 165.283. Structure annealed in 62 s, f = 151.949. Structure annealed in 62 s, f = 213.585. Structure annealed in 61 s, f = 116.582. Structure annealed in 62 s, f = 264.837. Structure annealed in 62 s, f = 128.094. Structure annealed in 60 s, f = 90.1160. Structure annealed in 63 s, f = 207.965. Structure annealed in 61 s, f = 125.483. Structure annealed in 62 s, f = 161.476. Structure annealed in 62 s, f = 191.523. Structure annealed in 62 s, f = 138.312. Structure annealed in 61 s, f = 196.147. Structure annealed in 61 s, f = 121.583. Structure annealed in 61 s, f = 151.139. Structure annealed in 61 s, f = 88.1510. Structure annealed in 61 s, f = 152.806. Structure annealed in 61 s, f = 141.236. Structure annealed in 60 s, f = 132.803. Structure annealed in 62 s, f = 242.223. Structure annealed in 61 s, f = 201.578. Structure annealed in 62 s, f = 205.329. Structure annealed in 61 s, f = 181.538. Structure annealed in 61 s, f = 72.0798. Structure annealed in 62 s, f = 189.444. Structure annealed in 62 s, f = 138.094. Structure annealed in 61 s, f = 160.463. Structure annealed in 61 s, f = 102.367. Structure annealed in 60 s, f = 154.089. Structure annealed in 62 s, f = 135.131. Structure annealed in 61 s, f = 154.744. Structure annealed in 62 s, f = 167.695. Structure annealed in 61 s, f = 177.027. Structure annealed in 62 s, f = 162.805. Structure annealed in 62 s, f = 159.245. Structure annealed in 62 s, f = 193.013. Structure annealed in 60 s, f = 129.502. Structure annealed in 62 s, f = 178.280. Structure annealed in 60 s, f = 81.1537. Structure annealed in 60 s, f = 75.3313. Structure annealed in 62 s, f = 237.546. Structure annealed in 62 s, f = 142.207. Structure annealed in 61 s, f = 204.168. Structure annealed in 62 s, f = 183.070. Structure annealed in 61 s, f = 215.511. Structure annealed in 62 s, f = 188.480. Structure annealed in 61 s, f = 170.689. Structure annealed in 62 s, f = 198.999. Structure annealed in 61 s, f = 133.110. Structure annealed in 62 s, f = 220.418. Structure annealed in 60 s, f = 86.0376. Structure annealed in 53 s, f = 223.642. 100 structures finished in 3094 s (30 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 72.08 5 72.5 2.32 32 34.5 0.41 42 640.8 30.76 2 75.33 5 77.6 2.16 37 32.8 0.54 47 625.3 31.88 3 77.97 5 77.6 2.40 45 35.0 0.54 40 571.2 34.28 4 80.83 5 74.1 2.52 30 31.1 0.61 51 745.0 42.56 5 81.15 6 78.7 2.28 41 36.0 0.44 50 678.4 39.32 6 86.03 5 84.6 2.51 45 41.3 0.46 51 741.6 39.08 7 86.99 4 89.0 2.18 38 35.6 0.45 47 735.0 30.62 8 88.15 5 94.7 2.45 40 37.8 0.67 39 597.0 29.22 9 90.12 6 84.6 2.27 51 41.1 0.62 41 674.1 37.68 10 94.86 8 92.8 3.04 27 30.1 0.63 41 608.4 33.29 11 102.37 5 97.3 2.00 66 46.4 0.54 49 747.2 47.68 12 105.12 4 93.1 2.48 56 45.4 0.68 57 914.2 47.51 13 112.00 9 93.5 2.48 66 46.3 0.64 45 752.5 44.35 14 116.58 5 106.8 2.41 78 55.9 0.60 53 806.1 32.52 15 119.54 7 99.7 2.44 33 36.4 0.64 57 912.1 61.30 16 121.04 4 96.8 2.51 65 45.3 0.75 56 954.1 82.22 17 121.58 5 110.4 2.63 76 53.8 0.58 56 818.5 52.31 18 125.48 6 93.8 3.66 36 33.9 0.58 33 722.3116.30 19 128.09 3 116.6 2.30 81 58.0 0.70 59 960.6 39.55 20 129.50 6 108.4 2.45 49 39.0 0.56 59 1020.4 77.19 Ave 100.74 5 92.1 2.48 50 40.8 0.58 49 761.2 47.48 +/- 19.06 1 12.2 0.34 17 8.0 0.09 7 128.9 21.34 Min 72.08 3 72.5 2.00 27 30.1 0.41 33 571.2 29.22 Max 129.50 9 116.6 3.66 81 58.0 0.75 59 1020.4116.30 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1938 upper limits, 7210 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 444 with multiple volume contributions : 528 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 40 with assignment : 1063 with unique assignment : 552 with multiple assignment : 511 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 934 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1215 with multiple volume contributions : 1016 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 81 with assignment : 2619 with unique assignment : 1521 with multiple assignment : 1098 with reference assignment : 1605 with identical reference assignment : 1014 with compatible reference assignment : 583 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1014 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 2.9 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 70 with multiple volume contributions : 134 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 101 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 : 194 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 2033 of 7153 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.45E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4561 of 7153 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.05E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 559 of 7153 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.80E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 7153 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1953 of 6920 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.13E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 925 upper limits added, 0/1 at lower/upper bound, average 3.87 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 925 upper limits, 1753 assignments. - candid: caltab Distance constraints: -2.99 A: 33 3.6% 3.00-3.99 A: 498 53.8% 4.00-4.99 A: 390 42.2% 5.00-5.99 A: 4 0.4% 6.00- A: 0 0.0% All: 925 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4435 of 6920 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.90E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2125 upper limits added, 76/20 at lower/upper bound, average 3.42 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 2125 upper limits, 3648 assignments. - candid: caltab Distance constraints: -2.99 A: 478 22.5% 3.00-3.99 A: 1386 65.2% 4.00-4.99 A: 229 10.8% 5.00-5.99 A: 32 1.5% 6.00- A: 0 0.0% All: 2125 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 532 of 6920 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.42E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 191 upper limits added, 0/5 at lower/upper bound, average 4.72 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 191 upper limits, 478 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 17 8.9% 4.00-4.99 A: 113 59.2% 5.00-5.99 A: 61 31.9% 6.00- A: 0 0.0% All: 191 100.0% - candid: distance delete 478 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 925 upper limits, 1753 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 2125 upper limits, 3648 assignments. - candid: distance unique 507 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 191 upper limits, 478 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 313 of 2707 distance constraints, 929 of 5237 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 313 constraints: 1 unchanged, 312 combined, 0 deleted. - candid: distance select "*, *" 2707 of 2707 distance constraints, 6161 of 6161 assignments selected. - candid: distance multiple 804 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1903 upper limits, 4911 assignments. - candid: caltab Distance constraints: -2.99 A: 236 12.4% 3.00-3.99 A: 1199 63.0% 4.00-4.99 A: 425 22.3% 5.00-5.99 A: 43 2.3% 6.00- A: 0 0.0% All: 1903 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, 1903 upper limits, 4911 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39584). Structure annealed in 52 s, f = 49.4853. Structure annealed in 53 s, f = 47.9770. Structure annealed in 53 s, f = 43.1228. Structure annealed in 52 s, f = 41.9639. Structure annealed in 52 s, f = 74.9639. Structure annealed in 53 s, f = 72.5746. Structure annealed in 53 s, f = 159.076. Structure annealed in 52 s, f = 45.2846. Structure annealed in 53 s, f = 45.2940. Structure annealed in 52 s, f = 53.9674. Structure annealed in 54 s, f = 135.344. Structure annealed in 54 s, f = 193.886. Structure annealed in 53 s, f = 68.6992. Structure annealed in 53 s, f = 59.3175. Structure annealed in 53 s, f = 47.8388. Structure annealed in 53 s, f = 75.4319. Structure annealed in 53 s, f = 98.5103. Structure annealed in 52 s, f = 47.0045. Structure annealed in 53 s, f = 114.729. Structure annealed in 54 s, f = 193.922. Structure annealed in 52 s, f = 35.6078. Structure annealed in 53 s, f = 55.2991. Structure annealed in 52 s, f = 53.7786. Structure annealed in 53 s, f = 118.203. Structure annealed in 53 s, f = 140.236. Structure annealed in 52 s, f = 40.2963. Structure annealed in 52 s, f = 46.6915. Structure annealed in 52 s, f = 72.8402. Structure annealed in 53 s, f = 121.349. Structure annealed in 54 s, f = 189.635. Structure annealed in 53 s, f = 112.195. Structure annealed in 54 s, f = 164.454. Structure annealed in 52 s, f = 60.0517. Structure annealed in 52 s, f = 52.2934. Structure annealed in 52 s, f = 58.8112. Structure annealed in 54 s, f = 156.085. Structure annealed in 55 s, f = 198.606. Structure annealed in 53 s, f = 48.2599. Structure annealed in 53 s, f = 128.347. Structure annealed in 53 s, f = 71.9415. Structure annealed in 54 s, f = 159.018. Structure annealed in 53 s, f = 58.7995. Structure annealed in 52 s, f = 51.7276. Structure annealed in 52 s, f = 36.2754. Structure annealed in 53 s, f = 155.209. Structure annealed in 53 s, f = 83.1664. Structure annealed in 52 s, f = 47.7855. Structure annealed in 53 s, f = 59.7418. Structure annealed in 54 s, f = 186.548. Structure annealed in 54 s, f = 182.264. Structure annealed in 53 s, f = 131.477. Structure annealed in 53 s, f = 43.1456. Structure annealed in 54 s, f = 157.313. Structure annealed in 54 s, f = 171.957. Structure annealed in 53 s, f = 141.721. Structure annealed in 53 s, f = 47.4480. Structure annealed in 54 s, f = 149.811. Structure annealed in 53 s, f = 116.330. Structure annealed in 53 s, f = 60.1138. Structure annealed in 54 s, f = 130.064. Structure annealed in 52 s, f = 114.280. Structure annealed in 54 s, f = 171.522. Structure annealed in 52 s, f = 38.1362. Structure annealed in 52 s, f = 38.1184. Structure annealed in 54 s, f = 168.429. Structure annealed in 53 s, f = 89.0504. Structure annealed in 53 s, f = 86.5566. Structure annealed in 54 s, f = 196.617. Structure annealed in 52 s, f = 40.0669. Structure annealed in 53 s, f = 112.573. Structure annealed in 54 s, f = 166.075. Structure annealed in 53 s, f = 49.7074. Structure annealed in 53 s, f = 146.740. Structure annealed in 53 s, f = 52.5274. Structure annealed in 53 s, f = 112.364. Structure annealed in 55 s, f = 174.068. Structure annealed in 52 s, f = 47.8712. Structure annealed in 53 s, f = 129.569. Structure annealed in 54 s, f = 155.305. Structure annealed in 53 s, f = 43.8829. Structure annealed in 52 s, f = 50.4093. Structure annealed in 53 s, f = 113.616. Structure annealed in 52 s, f = 44.9127. Structure annealed in 54 s, f = 182.558. Structure annealed in 54 s, f = 198.449. Structure annealed in 54 s, f = 127.359. Structure annealed in 52 s, f = 52.4938. Structure annealed in 52 s, f = 39.7526. Structure annealed in 52 s, f = 48.0006. Structure annealed in 54 s, f = 128.148. Structure annealed in 52 s, f = 39.3202. Structure annealed in 54 s, f = 134.863. Structure annealed in 52 s, f = 49.5180. Structure annealed in 53 s, f = 126.256. Structure annealed in 52 s, f = 47.0722. Structure annealed in 52 s, f = 50.5559. Structure annealed in 54 s, f = 195.728. Structure annealed in 55 s, f = 146.286. Structure annealed in 53 s, f = 143.572. Structure annealed in 50 s, f = 120.413. 100 structures finished in 2658 s (26 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 35.61 6 55.0 1.71 8 14.8 0.24 26 365.5 26.25 2 36.28 8 53.8 1.73 9 16.3 0.30 27 402.7 24.57 3 38.12 8 56.6 1.67 12 17.4 0.39 21 357.8 22.43 4 38.14 9 54.3 1.73 11 15.5 0.31 18 333.3 31.67 5 39.32 7 60.1 1.83 8 18.6 0.30 23 351.9 21.90 6 39.75 11 58.7 1.66 10 17.1 0.51 21 348.9 24.38 7 40.07 8 59.8 1.69 13 20.0 0.36 26 383.4 24.53 8 40.30 9 59.2 1.71 8 16.6 0.32 22 354.7 26.56 9 41.96 6 64.1 1.77 16 21.6 0.34 24 391.0 19.22 10 43.12 11 65.6 1.26 13 19.7 0.31 30 470.9 27.89 11 43.15 11 66.7 1.72 16 22.3 0.37 28 407.3 19.43 12 43.88 8 66.3 1.64 15 22.8 0.44 24 324.4 27.73 13 44.91 9 64.3 1.68 11 17.9 0.36 28 405.1 33.80 14 45.28 10 63.9 1.87 12 19.1 0.29 29 435.8 38.84 15 45.29 9 67.0 1.54 19 23.9 0.47 28 437.0 25.31 16 46.69 8 69.4 1.75 22 24.1 0.58 27 391.8 19.47 17 47.00 10 69.1 1.75 22 23.8 0.51 21 340.4 28.70 18 47.07 8 67.3 1.69 15 25.1 0.50 29 391.5 18.94 19 47.45 11 73.0 1.75 16 22.9 0.38 26 376.4 25.14 20 47.79 11 67.1 1.86 11 20.2 0.34 29 388.9 20.15 Ave 42.56 9 63.1 1.70 13 20.0 0.38 25 382.9 25.35 +/- 3.80 2 5.4 0.13 4 3.1 0.09 3 36.6 5.08 Min 35.61 6 53.8 1.26 8 14.8 0.24 18 324.4 18.94 Max 47.79 11 73.0 1.87 22 25.1 0.58 30 470.9 38.84 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, 1903 upper limits, 4911 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 677 with multiple volume contributions : 295 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 45 with assignment : 1058 with unique assignment : 774 with multiple assignment : 284 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 929 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1751 with multiple volume contributions : 480 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 93 with assignment : 2607 with unique assignment : 2046 with multiple assignment : 561 with reference assignment : 1605 with identical reference assignment : 1271 with compatible reference assignment : 326 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1002 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 2.6 QD2 LEU 40 3.0 QD PHE 60 3.2 HN LYS+ 65 3.0 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 107 with multiple volume contributions : 97 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 137 with multiple assignment : 90 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 195 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1438 of 5202 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.50E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3402 of 5202 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.35E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 362 of 5202 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.39E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5202 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1428 of 5157 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.18E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 915 upper limits added, 4/1 at lower/upper bound, average 3.72 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 915 upper limits, 1218 assignments. - candid: caltab Distance constraints: -2.99 A: 68 7.4% 3.00-3.99 A: 549 60.0% 4.00-4.99 A: 297 32.5% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 915 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3379 of 5157 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.27E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2109 upper limits added, 115/14 at lower/upper bound, average 3.29 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 2109 upper limits, 2576 assignments. - candid: caltab Distance constraints: -2.99 A: 640 30.3% 3.00-3.99 A: 1325 62.8% 4.00-4.99 A: 120 5.7% 5.00-5.99 A: 24 1.1% 6.00- A: 0 0.0% All: 2109 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 350 of 5157 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.19E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 183 upper limits added, 0/0 at lower/upper bound, average 4.20 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 183 upper limits, 288 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 54 29.5% 4.00-4.99 A: 127 69.4% 5.00-5.99 A: 1 0.5% 6.00- A: 0 0.0% All: 183 100.0% - candid: distance delete 288 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 915 upper limits, 1218 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 2109 upper limits, 2576 assignments. - candid: distance unique 840 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 183 upper limits, 288 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance multiple 619 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1702 upper limits, 2392 assignments. - candid: caltab Distance constraints: -2.99 A: 303 17.8% 3.00-3.99 A: 1021 60.0% 4.00-4.99 A: 367 21.6% 5.00-5.99 A: 11 0.6% 6.00- A: 0 0.0% All: 1702 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, 1702 upper limits, 2392 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39584). Structure annealed in 42 s, f = 65.4422. Structure annealed in 42 s, f = 63.5884. Structure annealed in 42 s, f = 84.4944. Structure annealed in 42 s, f = 60.7723. Structure annealed in 41 s, f = 63.5036. Structure annealed in 42 s, f = 60.5636. Structure annealed in 41 s, f = 61.0111. Structure annealed in 42 s, f = 61.0945. Structure annealed in 42 s, f = 72.7260. Structure annealed in 42 s, f = 58.3091. Structure annealed in 41 s, f = 94.8191. Structure annealed in 42 s, f = 56.5733. Structure annealed in 41 s, f = 59.8121. Structure annealed in 42 s, f = 67.4332. Structure annealed in 42 s, f = 60.1184. Structure annealed in 42 s, f = 62.6603. Structure annealed in 41 s, f = 61.6937. Structure annealed in 42 s, f = 134.731. Structure annealed in 41 s, f = 59.8614. Structure annealed in 42 s, f = 60.4801. Structure annealed in 41 s, f = 66.9341. Structure annealed in 42 s, f = 60.4191. Structure annealed in 41 s, f = 65.6610. Structure annealed in 42 s, f = 63.1691. Structure annealed in 41 s, f = 61.4644. Structure annealed in 42 s, f = 64.9706. Structure annealed in 41 s, f = 72.9697. Structure annealed in 42 s, f = 61.2425. Structure annealed in 41 s, f = 56.0347. Structure annealed in 42 s, f = 61.6157. Structure annealed in 41 s, f = 70.7678. Structure annealed in 43 s, f = 69.1706. Structure annealed in 41 s, f = 67.7178. Structure annealed in 42 s, f = 58.3659. Structure annealed in 41 s, f = 61.9262. Structure annealed in 42 s, f = 61.6856. Structure annealed in 41 s, f = 67.9198. Structure annealed in 42 s, f = 59.7380. Structure annealed in 41 s, f = 60.8419. Structure annealed in 42 s, f = 64.3136. Structure annealed in 41 s, f = 63.4465. Structure annealed in 42 s, f = 58.5199. Structure annealed in 42 s, f = 66.4936. Structure annealed in 42 s, f = 66.6134. Structure annealed in 42 s, f = 62.5335. Structure annealed in 42 s, f = 62.9435. Structure annealed in 42 s, f = 65.2172. Structure annealed in 42 s, f = 62.4814. Structure annealed in 42 s, f = 60.6356. Structure annealed in 42 s, f = 65.0083. Structure annealed in 41 s, f = 71.7542. Structure annealed in 42 s, f = 66.3479. Structure annealed in 41 s, f = 58.7398. Structure annealed in 42 s, f = 65.0662. Structure annealed in 41 s, f = 60.9067. Structure annealed in 42 s, f = 64.3829. Structure annealed in 41 s, f = 94.3763. Structure annealed in 42 s, f = 60.3786. Structure annealed in 41 s, f = 59.5834. Structure annealed in 42 s, f = 71.3601. Structure annealed in 41 s, f = 58.4592. Structure annealed in 42 s, f = 62.9378. Structure annealed in 41 s, f = 61.1990. Structure annealed in 42 s, f = 59.6243. Structure annealed in 41 s, f = 62.2637. Structure annealed in 42 s, f = 62.1099. Structure annealed in 41 s, f = 61.9379. Structure annealed in 42 s, f = 98.5833. Structure annealed in 41 s, f = 58.4436. Structure annealed in 42 s, f = 59.3231. Structure annealed in 41 s, f = 60.4036. Structure annealed in 43 s, f = 62.3207. Structure annealed in 42 s, f = 73.1368. Structure annealed in 42 s, f = 65.0238. Structure annealed in 42 s, f = 62.2706. Structure annealed in 42 s, f = 63.1593. Structure annealed in 41 s, f = 66.7774. Structure annealed in 42 s, f = 62.3682. Structure annealed in 41 s, f = 59.2514. Structure annealed in 42 s, f = 67.9586. Structure annealed in 41 s, f = 64.0849. Structure annealed in 42 s, f = 57.4046. Structure annealed in 41 s, f = 62.8823. Structure annealed in 42 s, f = 62.3862. Structure annealed in 42 s, f = 61.4949. Structure annealed in 42 s, f = 68.3824. Structure annealed in 42 s, f = 62.5561. Structure annealed in 42 s, f = 64.0690. Structure annealed in 41 s, f = 61.1246. Structure annealed in 43 s, f = 60.8093. Structure annealed in 42 s, f = 66.9839. Structure annealed in 43 s, f = 61.1115. Structure annealed in 42 s, f = 58.2719. Structure annealed in 43 s, f = 67.3975. Structure annealed in 42 s, f = 63.5779. Structure annealed in 42 s, f = 59.8850. Structure annealed in 42 s, f = 62.4937. Structure annealed in 42 s, f = 82.1786. Structure annealed in 42 s, f = 60.8988. Structure annealed in 34 s, f = 54.8637. 100 structures finished in 2103 s (21 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 54.99 25 82.8 1.41 26 29.2 0.36 30 453.3 36.79 2 56.03 28 84.4 1.44 30 29.1 0.39 34 449.6 35.91 3 56.57 26 88.4 1.46 22 28.5 0.39 22 378.7 33.30 4 57.40 31 83.8 1.38 31 30.5 0.43 23 404.7 37.36 5 58.27 31 86.9 1.40 31 29.9 0.57 29 424.9 37.93 6 58.31 27 86.4 1.47 34 30.8 0.49 31 434.2 37.18 7 58.37 30 84.9 1.51 29 29.6 0.44 30 484.8 38.68 8 58.44 30 86.6 1.63 35 33.8 0.50 24 367.1 28.97 9 58.46 32 92.3 1.47 24 28.9 0.47 25 423.3 29.53 10 58.52 32 87.5 1.34 25 28.9 0.64 28 429.5 35.05 11 58.74 32 91.1 1.38 18 32.0 0.46 28 381.1 30.72 12 59.25 31 90.0 1.71 28 31.6 0.42 28 390.8 38.12 13 59.32 36 92.9 1.40 26 28.9 0.37 26 364.0 29.61 14 59.58 22 89.4 1.39 34 32.2 0.49 32 487.2 36.09 15 59.62 25 91.7 1.63 27 32.5 0.62 31 440.9 29.51 16 59.74 31 89.6 1.37 35 30.1 0.60 26 412.3 34.27 17 59.81 30 89.2 1.29 28 31.9 0.50 31 450.3 30.98 18 59.86 31 88.4 1.42 31 31.5 0.43 28 417.3 37.85 19 59.89 33 85.0 1.34 22 30.0 0.43 31 455.6 37.23 20 60.12 37 93.1 1.44 30 30.6 0.42 24 394.5 28.68 Ave 58.57 30 88.2 1.44 28 30.5 0.47 28 422.2 34.19 +/- 1.36 4 3.0 0.10 5 1.4 0.08 3 35.0 3.54 Min 54.99 22 82.8 1.29 18 28.5 0.36 22 364.0 28.68 Max 60.12 37 93.1 1.71 35 33.8 0.64 34 487.2 38.68 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, 1702 upper limits, 2392 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 700 with multiple volume contributions : 272 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 43 with assignment : 1060 with unique assignment : 797 with multiple assignment : 263 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 931 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1795 with multiple volume contributions : 436 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 90 with assignment : 2610 with unique assignment : 2087 with multiple assignment : 523 with reference assignment : 1605 with identical reference assignment : 1284 with compatible reference assignment : 313 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1005 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QB LYS+ 33 3.3 QD PHE 60 3.0 HN LYS+ 65 3.0 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 121 with multiple volume contributions : 83 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 18 with assignment : 226 with unique assignment : 149 with multiple assignment : 77 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 194 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1414 of 5107 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.63E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3362 of 5107 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.18E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 331 of 5107 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.34E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 5107 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1400 of 5053 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.06E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 911 upper limits added, 8/0 at lower/upper bound, average 3.61 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 911 upper limits, 1186 assignments. - candid: caltab Distance constraints: -2.99 A: 97 10.6% 3.00-3.99 A: 574 63.0% 4.00-4.99 A: 239 26.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 911 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3334 of 5053 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.05E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2084 upper limits added, 130/11 at lower/upper bound, average 3.24 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 2084 upper limits, 2506 assignments. - candid: caltab Distance constraints: -2.99 A: 711 34.1% 3.00-3.99 A: 1254 60.2% 4.00-4.99 A: 96 4.6% 5.00-5.99 A: 23 1.1% 6.00- A: 0 0.0% All: 2084 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 319 of 5053 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.84E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 174 upper limits added, 0/0 at lower/upper bound, average 3.78 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 174 upper limits, 248 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.9% 3.00-3.99 A: 112 64.4% 4.00-4.99 A: 57 32.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 174 100.0% - candid: distance delete 248 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 911 upper limits, 1186 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 2084 upper limits, 2506 assignments. - candid: distance unique 869 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 174 upper limits, 248 assignments. - candid: distance unique 47 duplicate distance constraints deleted. - candid: distance multiple 590 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1663 upper limits, 2241 assignments. - candid: caltab Distance constraints: -2.99 A: 366 22.0% 3.00-3.99 A: 1016 61.1% 4.00-4.99 A: 274 16.5% 5.00-5.99 A: 7 0.4% 6.00- A: 0 0.0% All: 1663 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, 1663 upper limits, 2241 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39584). Structure annealed in 41 s, f = 34.8556. Structure annealed in 40 s, f = 60.6378. Structure annealed in 40 s, f = 57.2531. Structure annealed in 41 s, f = 35.6447. Structure annealed in 40 s, f = 50.3093. Structure annealed in 41 s, f = 30.7729. Structure annealed in 41 s, f = 36.3376. Structure annealed in 41 s, f = 36.5095. Structure annealed in 41 s, f = 44.5774. Structure annealed in 41 s, f = 35.3992. Structure annealed in 41 s, f = 60.1345. Structure annealed in 41 s, f = 39.7052. Structure annealed in 40 s, f = 34.9385. Structure annealed in 41 s, f = 34.3203. Structure annealed in 40 s, f = 42.3415. Structure annealed in 41 s, f = 52.9158. Structure annealed in 41 s, f = 46.8684. Structure annealed in 41 s, f = 34.4147. Structure annealed in 41 s, f = 53.6526. Structure annealed in 41 s, f = 41.7961. Structure annealed in 40 s, f = 49.9842. Structure annealed in 41 s, f = 49.4882. Structure annealed in 40 s, f = 37.4618. Structure annealed in 40 s, f = 33.5693. Structure annealed in 40 s, f = 38.5605. Structure annealed in 41 s, f = 48.9610. Structure annealed in 41 s, f = 37.7360. Structure annealed in 41 s, f = 50.3900. Structure annealed in 40 s, f = 33.7066. Structure annealed in 41 s, f = 41.2761. Structure annealed in 41 s, f = 33.7991. Structure annealed in 41 s, f = 44.8859. Structure annealed in 41 s, f = 39.9879. Structure annealed in 41 s, f = 63.8690. Structure annealed in 41 s, f = 36.5664. Structure annealed in 41 s, f = 34.1122. Structure annealed in 40 s, f = 41.7029. Structure annealed in 41 s, f = 63.2312. Structure annealed in 40 s, f = 38.3979. Structure annealed in 41 s, f = 36.5851. Structure annealed in 40 s, f = 52.4951. Structure annealed in 41 s, f = 40.7079. Structure annealed in 42 s, f = 384.934. Structure annealed in 41 s, f = 43.5023. Structure annealed in 40 s, f = 41.7769. Structure annealed in 41 s, f = 40.3194. Structure annealed in 41 s, f = 36.3830. Structure annealed in 41 s, f = 29.0055. Structure annealed in 41 s, f = 59.6408. Structure annealed in 41 s, f = 38.2002. Structure annealed in 40 s, f = 37.5159. Structure annealed in 41 s, f = 35.8707. Structure annealed in 40 s, f = 39.1365. Structure annealed in 41 s, f = 37.6706. Structure annealed in 40 s, f = 33.2523. Structure annealed in 41 s, f = 62.8444. Structure annealed in 40 s, f = 31.5892. Structure annealed in 41 s, f = 34.7457. Structure annealed in 40 s, f = 33.3655. Structure annealed in 41 s, f = 59.2956. Structure annealed in 40 s, f = 40.7544. Structure annealed in 41 s, f = 36.8384. Structure annealed in 40 s, f = 44.2363. Structure annealed in 41 s, f = 36.3623. Structure annealed in 40 s, f = 36.8317. Structure annealed in 41 s, f = 34.9539. Structure annealed in 40 s, f = 37.0387. Structure annealed in 41 s, f = 40.5582. Structure annealed in 40 s, f = 35.1024. Structure annealed in 40 s, f = 30.4657. Structure annealed in 40 s, f = 57.9823. Structure annealed in 41 s, f = 38.4056. Structure annealed in 40 s, f = 34.2521. Structure annealed in 41 s, f = 34.1735. Structure annealed in 40 s, f = 34.8989. Structure annealed in 41 s, f = 30.6152. Structure annealed in 40 s, f = 39.6438. Structure annealed in 41 s, f = 36.7479. Structure annealed in 41 s, f = 35.9610. Structure annealed in 41 s, f = 32.5187. Structure annealed in 41 s, f = 34.1219. Structure annealed in 41 s, f = 30.6049. Structure annealed in 40 s, f = 35.8298. Structure annealed in 41 s, f = 32.5388. Structure annealed in 40 s, f = 36.2887. Structure annealed in 41 s, f = 37.3913. Structure annealed in 40 s, f = 43.5138. Structure annealed in 41 s, f = 26.6894. Structure annealed in 38 s, f = 36.6435. Structure annealed in 40 s, f = 35.3216. Structure annealed in 40 s, f = 36.1995. Structure annealed in 40 s, f = 30.5577. Structure annealed in 41 s, f = 32.2363. Structure annealed in 39 s, f = 35.2744. Structure annealed in 39 s, f = 36.2662. Structure annealed in 38 s, f = 43.5746. Structure annealed in 40 s, f = 46.9827. Structure annealed in 38 s, f = 47.8675. Structure annealed in 36 s, f = 36.3309. Structure annealed in 36 s, f = 32.0745. 100 structures finished in 2079 s (20 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 26.69 68 63.6 0.72 6 17.4 0.33 10 241.9 28.43 2 29.01 67 65.3 0.90 7 19.0 0.29 12 241.1 29.59 3 30.47 73 67.0 0.76 8 19.2 0.33 14 259.6 32.16 4 30.56 71 67.1 1.20 11 19.0 0.33 14 279.7 28.53 5 30.60 74 63.0 0.84 12 18.1 0.42 15 252.3 31.76 6 30.62 72 67.5 0.80 13 18.4 0.31 13 248.7 32.37 7 30.77 72 67.5 0.88 8 18.3 0.33 10 253.0 33.11 8 31.59 78 68.5 0.83 13 20.1 0.31 17 284.6 28.03 9 32.07 76 71.1 0.84 10 19.9 0.31 16 283.1 32.17 10 32.24 80 69.2 0.80 9 18.7 0.34 11 282.9 34.50 11 32.52 73 66.6 1.36 11 18.4 0.41 14 272.6 38.52 12 32.54 70 70.6 1.01 11 21.5 0.31 13 270.9 28.81 13 33.25 77 68.9 0.86 13 20.9 0.31 16 323.1 33.84 14 33.37 76 67.9 0.88 16 21.4 0.39 7 269.0 37.71 15 33.57 78 68.1 0.89 14 21.6 0.32 13 288.2 32.60 16 33.71 81 72.6 0.84 12 20.4 0.30 18 286.8 29.12 17 33.80 79 70.4 0.81 14 21.0 0.35 15 293.5 31.99 18 34.11 81 72.6 0.85 11 20.7 0.34 16 284.5 34.75 19 34.12 77 67.5 0.81 17 22.1 0.34 17 270.1 33.96 20 34.17 77 65.2 1.42 14 20.2 0.39 16 286.3 35.92 Ave 31.99 75 68.0 0.91 12 19.8 0.34 14 273.6 32.39 +/- 1.92 4 2.6 0.19 3 1.3 0.04 3 19.5 2.96 Min 26.69 67 63.0 0.72 6 17.4 0.29 7 241.1 28.03 Max 34.17 81 72.6 1.42 17 22.1 0.42 18 323.1 38.52 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1663 upper limits, 2241 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 744 with multiple volume contributions : 228 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 45 with assignment : 1058 with unique assignment : 835 with multiple assignment : 223 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 929 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1846 with multiple volume contributions : 385 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 90 with assignment : 2610 with unique assignment : 2130 with multiple assignment : 480 with reference assignment : 1605 with identical reference assignment : 1294 with compatible reference assignment : 302 with incompatible reference assignment : 9 with additional reference assignment : 0 with additional assignment : 1005 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD2 LEU 40 3.0 HN LYS+ 65 3.0 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 149 with multiple volume contributions : 55 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 176 with multiple assignment : 51 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 195 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1359 of 4954 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.21E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3296 of 4954 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.69E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 299 of 4954 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.69E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4954 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1346 of 4890 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.44E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 906 upper limits added, 4/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 906 upper limits, 1127 assignments. - candid: caltab Distance constraints: -2.99 A: 65 7.2% 3.00-3.99 A: 536 59.2% 4.00-4.99 A: 303 33.4% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 906 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3254 of 4890 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.42E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2059 upper limits added, 100/17 at lower/upper bound, average 3.32 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 2059 upper limits, 2401 assignments. - candid: caltab Distance constraints: -2.99 A: 590 28.7% 3.00-3.99 A: 1299 63.1% 4.00-4.99 A: 146 7.1% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 2059 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 290 of 4890 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.54E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 0/0 at lower/upper bound, average 3.73 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 177 upper limits, 222 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.8% 3.00-3.99 A: 126 71.2% 4.00-4.99 A: 46 26.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 222 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 906 upper limits, 1127 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 2059 upper limits, 2401 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, 222 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: distance multiple 627 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1589 upper limits, 2024 assignments. - candid: caltab Distance constraints: -2.99 A: 264 16.6% 3.00-3.99 A: 994 62.6% 4.00-4.99 A: 323 20.3% 5.00-5.99 A: 8 0.5% 6.00- A: 0 0.0% All: 1589 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, 1589 upper limits, 2024 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39584). Structure annealed in 37 s, f = 20.4579. Structure annealed in 35 s, f = 13.2852. Structure annealed in 35 s, f = 28.4625. Structure annealed in 34 s, f = 11.4569. Structure annealed in 31 s, f = 16.3348. Structure annealed in 32 s, f = 16.3023. Structure annealed in 31 s, f = 16.2524. Structure annealed in 32 s, f = 20.7235. Structure annealed in 32 s, f = 15.4295. Structure annealed in 32 s, f = 18.5904. Structure annealed in 31 s, f = 19.4507. Structure annealed in 32 s, f = 17.9282. Structure annealed in 31 s, f = 15.3875. Structure annealed in 32 s, f = 12.4516. Structure annealed in 31 s, f = 13.1799. Structure annealed in 32 s, f = 25.9688. Structure annealed in 31 s, f = 13.5067. Structure annealed in 32 s, f = 18.8718. Structure annealed in 31 s, f = 12.8454. Structure annealed in 32 s, f = 29.2464. Structure annealed in 31 s, f = 36.3453. Structure annealed in 32 s, f = 11.7743. Structure annealed in 31 s, f = 34.1756. Structure annealed in 32 s, f = 14.9708. Structure annealed in 31 s, f = 18.7800. Structure annealed in 31 s, f = 16.3110. Structure annealed in 32 s, f = 21.7751. Structure annealed in 31 s, f = 17.9803. Structure annealed in 32 s, f = 20.4600. Structure annealed in 31 s, f = 11.7734. Structure annealed in 32 s, f = 12.7132. Structure annealed in 31 s, f = 12.0503. Structure annealed in 32 s, f = 18.6175. Structure annealed in 31 s, f = 21.1515. Structure annealed in 32 s, f = 13.6448. Structure annealed in 31 s, f = 17.5489. Structure annealed in 32 s, f = 11.8595. Structure annealed in 31 s, f = 16.3162. Structure annealed in 32 s, f = 33.2407. Structure annealed in 31 s, f = 16.9839. Structure annealed in 32 s, f = 17.0933. Structure annealed in 31 s, f = 16.6252. Structure annealed in 32 s, f = 15.2904. Structure annealed in 31 s, f = 17.6721. Structure annealed in 32 s, f = 17.2072. Structure annealed in 32 s, f = 48.4300. Structure annealed in 32 s, f = 16.7642. Structure annealed in 31 s, f = 15.8885. Structure annealed in 32 s, f = 13.8616. Structure annealed in 31 s, f = 14.6979. Structure annealed in 32 s, f = 31.0287. Structure annealed in 31 s, f = 15.9364. Structure annealed in 32 s, f = 18.1574. Structure annealed in 31 s, f = 16.5683. Structure annealed in 32 s, f = 34.6444. Structure annealed in 31 s, f = 17.9987. Structure annealed in 32 s, f = 14.9634. Structure annealed in 31 s, f = 15.7159. Structure annealed in 32 s, f = 14.3068. Structure annealed in 31 s, f = 15.4274. Structure annealed in 32 s, f = 11.7986. Structure annealed in 31 s, f = 15.0297. Structure annealed in 32 s, f = 16.6563. Structure annealed in 32 s, f = 14.2140. Structure annealed in 32 s, f = 15.7606. Structure annealed in 31 s, f = 18.1251. Structure annealed in 32 s, f = 11.6944. Structure annealed in 32 s, f = 13.8682. Structure annealed in 32 s, f = 17.1946. Structure annealed in 31 s, f = 13.9832. Structure annealed in 32 s, f = 20.0983. Structure annealed in 31 s, f = 14.8165. Structure annealed in 32 s, f = 20.1383. Structure annealed in 31 s, f = 14.3684. Structure annealed in 32 s, f = 37.9971. Structure annealed in 32 s, f = 80.0359. Structure annealed in 32 s, f = 21.5416. Structure annealed in 31 s, f = 14.7729. Structure annealed in 32 s, f = 18.8230. Structure annealed in 33 s, f = 17.2957. Structure annealed in 34 s, f = 27.4286. Structure annealed in 38 s, f = 18.3851. Structure annealed in 39 s, f = 18.5109. Structure annealed in 39 s, f = 16.7946. Structure annealed in 39 s, f = 11.5535. Structure annealed in 38 s, f = 14.1869. Structure annealed in 39 s, f = 16.7584. Structure annealed in 39 s, f = 16.8041. Structure annealed in 39 s, f = 19.6722. Structure annealed in 39 s, f = 32.3175. Structure annealed in 39 s, f = 15.2325. Structure annealed in 38 s, f = 16.3904. Structure annealed in 40 s, f = 19.3012. Structure annealed in 38 s, f = 34.5211. Structure annealed in 39 s, f = 16.8174. Structure annealed in 38 s, f = 20.7191. Structure annealed in 39 s, f = 15.5404. Structure annealed in 39 s, f = 15.5367. Structure annealed in 39 s, f = 16.1825. Structure annealed in 34 s, f = 66.4880. 100 structures finished in 2911 s (29 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.46 104 27.1 0.60 3 10.8 0.27 10 193.7 30.83 2 11.55 119 30.7 0.78 3 9.4 0.22 9 184.7 27.60 3 11.69 121 30.2 0.67 2 11.3 0.28 9 188.7 30.32 4 11.77 120 31.4 0.72 3 10.4 0.22 8 192.7 29.89 5 11.77 120 31.0 0.78 3 11.0 0.23 6 179.9 31.08 6 11.80 102 27.6 0.72 6 10.3 0.26 6 192.3 30.05 7 11.86 119 31.0 0.69 2 10.6 0.22 7 188.9 27.41 8 12.05 105 30.3 0.73 3 11.7 0.26 6 182.9 27.56 9 12.45 116 31.4 0.56 3 10.9 0.24 6 194.0 34.56 10 12.71 126 33.8 0.60 4 11.8 0.27 7 192.2 28.03 11 12.85 130 35.3 0.60 2 10.9 0.21 5 196.8 28.43 12 13.18 109 30.7 0.60 3 11.4 0.34 7 189.0 31.38 13 13.29 125 33.2 0.73 5 12.3 0.35 5 178.6 31.53 14 13.51 104 30.2 0.71 3 12.0 0.29 5 203.3 33.12 15 13.64 137 34.7 0.56 8 13.7 0.29 6 198.3 28.08 16 13.86 143 36.5 0.73 4 11.8 0.23 6 201.4 26.72 17 13.87 142 35.3 0.66 4 13.0 0.22 10 213.4 29.87 18 13.98 128 34.8 0.58 7 11.8 0.29 9 220.6 28.99 19 14.19 120 33.5 0.87 7 13.9 0.29 7 211.0 27.75 20 14.21 121 31.9 0.61 4 12.6 0.32 8 214.4 31.80 Ave 12.78 121 32.0 0.67 4 11.6 0.27 7 195.8 29.75 +/- 0.96 12 2.5 0.08 2 1.1 0.04 2 11.4 2.05 Min 11.46 102 27.1 0.56 2 9.4 0.21 5 178.6 26.72 Max 14.21 143 36.5 0.87 8 13.9 0.35 10 220.6 34.56 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, 1589 upper limits, 2024 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 787 with multiple volume contributions : 185 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 43 with assignment : 1060 with unique assignment : 876 with multiple assignment : 184 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 931 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1926 with multiple volume contributions : 305 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 92 with assignment : 2608 with unique assignment : 2205 with multiple assignment : 403 with reference assignment : 1605 with identical reference assignment : 1325 with compatible reference assignment : 272 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1003 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QD1 LEU 40 2.9 QD2 LEU 40 3.9 QD PHE 59 3.3 HN LYS+ 65 3.0 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 163 with multiple volume contributions : 41 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 17 with assignment : 227 with unique assignment : 189 with multiple assignment : 38 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 195 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1305 of 4785 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3196 of 4785 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.45E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 284 of 4785 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.68E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4785 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1292 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.57E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 905 upper limits added, 0/1 at lower/upper bound, average 3.90 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 905 upper limits, 1072 assignments. - candid: caltab Distance constraints: -2.99 A: 27 3.0% 3.00-3.99 A: 484 53.5% 4.00-4.99 A: 389 43.0% 5.00-5.99 A: 5 0.6% 6.00- A: 0 0.0% All: 905 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3172 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.50E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2060 upper limits added, 52/22 at lower/upper bound, average 3.52 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 2060 upper limits, 2320 assignments. - candid: caltab Distance constraints: -2.99 A: 369 17.9% 3.00-3.99 A: 1302 63.2% 4.00-4.99 A: 349 16.9% 5.00-5.99 A: 40 1.9% 6.00- A: 0 0.0% All: 2060 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 276 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.70E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 182 upper limits added, 0/0 at lower/upper bound, average 4.05 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 182 upper limits, 213 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 74 40.7% 4.00-4.99 A: 107 58.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 182 100.0% - candid: distance delete 213 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 905 upper limits, 1072 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 2060 upper limits, 2320 assignments. - candid: distance unique 918 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 182 upper limits, 213 assignments. - candid: distance unique 66 duplicate distance constraints deleted. - candid: distance multiple 683 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1480 upper limits, 1786 assignments. - candid: caltab Distance constraints: -2.99 A: 120 8.1% 3.00-3.99 A: 835 56.4% 4.00-4.99 A: 509 34.4% 5.00-5.99 A: 16 1.1% 6.00- A: 0 0.0% All: 1480 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, 1480 upper limits, 1786 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39584). Structure annealed in 38 s, f = 7.19997. Structure annealed in 37 s, f = 8.08107. Structure annealed in 37 s, f = 5.46737. Structure annealed in 38 s, f = 5.60632. Structure annealed in 37 s, f = 9.76487. Structure annealed in 38 s, f = 13.3386. Structure annealed in 35 s, f = 6.19915. Structure annealed in 37 s, f = 6.67559. Structure annealed in 37 s, f = 6.72524. Structure annealed in 37 s, f = 5.23126. Structure annealed in 38 s, f = 6.68666. Structure annealed in 37 s, f = 7.12733. Structure annealed in 36 s, f = 5.92448. Structure annealed in 38 s, f = 398.332. Structure annealed in 32 s, f = 5.70953. Structure annealed in 30 s, f = 8.67581. Structure annealed in 30 s, f = 6.03681. Structure annealed in 30 s, f = 9.16782. Structure annealed in 30 s, f = 8.29820. Structure annealed in 30 s, f = 11.1038. Structure annealed in 31 s, f = 7.24515. Structure annealed in 31 s, f = 8.91156. Structure annealed in 30 s, f = 11.1812. Structure annealed in 31 s, f = 5.76606. Structure annealed in 30 s, f = 5.73338. Structure annealed in 31 s, f = 7.53331. Structure annealed in 30 s, f = 7.46458. Structure annealed in 31 s, f = 6.92117. Structure annealed in 30 s, f = 10.4057. Structure annealed in 31 s, f = 7.16800. Structure annealed in 30 s, f = 4.50982. Structure annealed in 31 s, f = 7.14456. Structure annealed in 30 s, f = 7.70095. Structure annealed in 31 s, f = 5.84417. Structure annealed in 30 s, f = 5.97193. Structure annealed in 31 s, f = 11.1492. Structure annealed in 30 s, f = 8.06858. Structure annealed in 31 s, f = 7.37761. Structure annealed in 30 s, f = 6.51711. Structure annealed in 30 s, f = 8.95839. Structure annealed in 30 s, f = 7.20227. Structure annealed in 31 s, f = 5.16643. Structure annealed in 31 s, f = 22.2312. Structure annealed in 35 s, f = 7.42661. Structure annealed in 37 s, f = 7.50783. Structure annealed in 38 s, f = 8.86148. Structure annealed in 37 s, f = 10.3612. Structure annealed in 37 s, f = 8.54026. Structure annealed in 37 s, f = 8.20280. Structure annealed in 36 s, f = 10.0215. Structure annealed in 37 s, f = 7.88402. Structure annealed in 38 s, f = 8.86045. Structure annealed in 37 s, f = 5.28120. Structure annealed in 38 s, f = 7.58818. Structure annealed in 37 s, f = 5.07982. Structure annealed in 38 s, f = 5.98796. Structure annealed in 37 s, f = 60.6721. Structure annealed in 37 s, f = 12.0851. Structure annealed in 34 s, f = 9.15906. Structure annealed in 35 s, f = 5.16000. Structure annealed in 34 s, f = 7.62773. Structure annealed in 35 s, f = 6.92652. Structure annealed in 34 s, f = 6.48237. Structure annealed in 32 s, f = 5.45260. Structure annealed in 30 s, f = 5.36266. Structure annealed in 31 s, f = 7.61387. Structure annealed in 30 s, f = 4.36668. Structure annealed in 31 s, f = 6.44271. Structure annealed in 30 s, f = 7.67228. Structure annealed in 31 s, f = 8.66946. Structure annealed in 30 s, f = 7.63386. Structure annealed in 30 s, f = 6.83013. Structure annealed in 30 s, f = 5.48804. Structure annealed in 30 s, f = 6.43026. Structure annealed in 30 s, f = 8.79904. Structure annealed in 30 s, f = 7.58786. Structure annealed in 30 s, f = 5.78632. Structure annealed in 30 s, f = 11.2474. Structure annealed in 30 s, f = 9.32168. Structure annealed in 30 s, f = 5.74803. Structure annealed in 30 s, f = 8.61976. Structure annealed in 30 s, f = 8.34785. Structure annealed in 30 s, f = 6.42174. Structure annealed in 30 s, f = 7.86090. Structure annealed in 30 s, f = 6.52936. Structure annealed in 31 s, f = 6.24696. Structure annealed in 30 s, f = 4.58281. Structure annealed in 31 s, f = 7.07886. Structure annealed in 30 s, f = 7.15251. Structure annealed in 30 s, f = 8.21262. Structure annealed in 30 s, f = 6.91195. Structure annealed in 33 s, f = 9.43174. Structure annealed in 33 s, f = 7.70212. Structure annealed in 38 s, f = 6.04542. Structure annealed in 37 s, f = 6.88433. Structure annealed in 37 s, f = 15.9382. Structure annealed in 38 s, f = 7.39195. Structure annealed in 37 s, f = 6.33455. Structure annealed in 38 s, f = 10.1611. Structure annealed in 30 s, f = 5.34519. 100 structures finished in 2604 s (26 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.37 31 10.6 0.48 0 5.4 0.16 4 119.9 25.38 2 4.51 28 9.9 0.36 1 5.9 0.21 7 143.9 25.39 3 4.58 37 11.5 0.40 0 4.9 0.17 5 130.8 26.44 4 5.08 44 13.1 0.43 1 6.8 0.22 5 130.7 26.15 5 5.16 38 11.3 0.38 2 6.1 0.22 5 118.5 27.56 6 5.17 41 11.7 0.35 2 6.6 0.26 7 137.6 26.88 7 5.23 44 12.5 0.55 2 6.1 0.29 6 125.5 25.51 8 5.28 48 13.8 0.42 0 6.5 0.17 5 139.0 27.50 9 5.35 42 13.4 0.57 0 7.3 0.20 4 121.5 25.03 10 5.36 43 13.6 0.41 0 6.2 0.17 4 128.9 27.23 11 5.45 39 12.3 0.63 1 6.9 0.22 6 140.8 26.32 12 5.47 39 12.4 0.54 2 7.3 0.22 4 145.3 25.51 13 5.49 50 12.2 0.33 4 8.5 0.24 5 130.2 26.08 14 5.61 48 12.7 0.41 2 6.6 0.22 7 143.4 26.28 15 5.71 55 14.4 0.50 0 7.4 0.20 5 133.8 27.02 16 5.73 45 13.9 0.47 2 7.2 0.23 5 126.6 27.52 17 5.75 45 13.8 0.46 0 7.4 0.20 4 153.2 26.87 18 5.77 47 13.5 0.70 1 7.7 0.24 5 138.9 27.30 19 5.79 40 13.8 0.42 0 5.9 0.17 6 138.6 26.32 20 5.84 39 13.6 0.41 0 7.2 0.19 6 157.9 27.54 Ave 5.33 42 12.7 0.46 1 6.7 0.21 5 135.2 26.49 +/- 0.42 6 1.2 0.09 1 0.8 0.03 1 10.3 0.81 Min 4.37 28 9.9 0.33 0 4.9 0.16 4 118.5 25.03 Max 5.84 55 14.4 0.70 4 8.5 0.29 7 157.9 27.56 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, 1480 upper limits, 1786 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030.prot unknown=warn append Chemical shift list "at3g51030.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 244 peaks, 32 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1103 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 47 with multiple assignment possibilities : 925 with given assignment possibilities : 0 with unique volume contribution : 968 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 1103 without assignment : 62 with assignment : 1041 with unique assignment : 1041 with multiple assignment : 0 with reference assignment : 129 with identical reference assignment : 128 with compatible reference assignment : 0 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 912 Atoms with eliminated volume contribution > 2.5: HN LYS+ 99 2.8 HN LYS+ 102 2.6 Peaks: selected : 2700 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 113 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 2219 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 2700 without assignment : 103 with assignment : 2597 with unique assignment : 2597 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1575 with compatible reference assignment : 0 with incompatible reference assignment : 29 with additional reference assignment : 1 with additional assignment : 993 Atoms with eliminated volume contribution > 2.5: HA HIS 22 2.8 QD2 LEU 40 3.4 HB2 PRO 52 2.6 HN LYS+ 65 3.0 HA LEU 73 2.6 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 184 with given assignment possibilities : 0 with unique volume contribution : 203 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 244 without assignment : 22 with assignment : 222 with unique assignment : 222 with multiple assignment : 0 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1103 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2700 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.86E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 244 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.79E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4047 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1103 of 4047 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1103 peaks, 1014 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1103 peaks, 129 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 885 upper limits added, 0/1 at lower/upper bound, average 3.96 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 885 upper limits, 885 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 449 50.7% 4.00-4.99 A: 402 45.4% 5.00-5.99 A: 14 1.6% 6.00- A: 0 0.0% All: 885 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2700 of 4047 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 2700 peaks, 2507 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 2700 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.70E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2042 upper limits added, 45/23 at lower/upper bound, average 3.56 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 2042 upper limits, 2042 assignments. - candid: caltab Distance constraints: -2.99 A: 339 16.6% 3.00-3.99 A: 1274 62.4% 4.00-4.99 A: 383 18.8% 5.00-5.99 A: 46 2.3% 6.00- A: 0 0.0% All: 2042 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 244 of 4047 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 244 peaks, 211 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 244 peaks, 32 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.67E+06 set for 2252 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-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 885 upper limits, 885 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 2042 upper limits, 2042 assignments. - candid: distance unique 1057 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 617 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1356 upper limits, 1356 assignments. - candid: caltab Distance constraints: -2.99 A: 102 7.5% 3.00-3.99 A: 736 54.3% 4.00-4.99 A: 496 36.6% 5.00-5.99 A: 22 1.6% 6.00- A: 0 0.0% All: 1356 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 1356 upper limits, 1356 assignments. - CANDID:ANNEAL: read aco at3g51030.aco *** WARNING: Wrong name "HIST" for residue HIS 122. Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39584). Structure annealed in 36 s, f = 6.71354. Structure annealed in 35 s, f = 6.83015. Structure annealed in 35 s, f = 7.52738. Structure annealed in 35 s, f = 8.14979. Structure annealed in 36 s, f = 8.64893. Structure annealed in 35 s, f = 67.9897. Structure annealed in 35 s, f = 5.67847. Structure annealed in 36 s, f = 14.5215. Structure annealed in 35 s, f = 6.22401. Structure annealed in 36 s, f = 9.74432. Structure annealed in 35 s, f = 7.12465. Structure annealed in 35 s, f = 5.90791. Structure annealed in 35 s, f = 5.85351. Structure annealed in 36 s, f = 5.13534. Structure annealed in 35 s, f = 6.09075. Structure annealed in 35 s, f = 9.28412. Structure annealed in 35 s, f = 8.98515. Structure annealed in 36 s, f = 10.2284. Structure annealed in 35 s, f = 10.5766. Structure annealed in 36 s, f = 6.84065. Structure annealed in 36 s, f = 9.80172. Structure annealed in 36 s, f = 6.84118. Structure annealed in 35 s, f = 6.27957. Structure annealed in 36 s, f = 7.10011. Structure annealed in 35 s, f = 7.89435. Structure annealed in 36 s, f = 10.9637. Structure annealed in 35 s, f = 7.18638. Structure annealed in 36 s, f = 5.63038. Structure annealed in 35 s, f = 5.38842. Structure annealed in 35 s, f = 7.67709. Structure annealed in 35 s, f = 5.26189. Structure annealed in 36 s, f = 11.0268. Structure annealed in 33 s, f = 30.9735. Structure annealed in 35 s, f = 6.62669. Structure annealed in 34 s, f = 6.93185. Structure annealed in 37 s, f = 9.32494. Structure annealed in 35 s, f = 5.57063. Structure annealed in 36 s, f = 9.79389. Structure annealed in 35 s, f = 7.40115. Structure annealed in 36 s, f = 8.48877. Structure annealed in 35 s, f = 13.7329. Structure annealed in 36 s, f = 6.55417. Structure annealed in 35 s, f = 7.72776. Structure annealed in 36 s, f = 9.38032. Structure annealed in 35 s, f = 6.54727. Structure annealed in 36 s, f = 9.15800. Structure annealed in 35 s, f = 28.3752. Structure annealed in 36 s, f = 9.24456. Structure annealed in 34 s, f = 20.0708. Structure annealed in 36 s, f = 7.36347. Structure annealed in 35 s, f = 10.7248. Structure annealed in 36 s, f = 9.89345. Structure annealed in 35 s, f = 7.21800. Structure annealed in 36 s, f = 6.87332. Structure annealed in 35 s, f = 6.75409. Structure annealed in 36 s, f = 6.55282. Structure annealed in 35 s, f = 5.35421. Structure annealed in 36 s, f = 18.7559. Structure annealed in 35 s, f = 5.69205. Structure annealed in 36 s, f = 22.0496. Structure annealed in 35 s, f = 7.19302. Structure annealed in 36 s, f = 7.34534. Structure annealed in 35 s, f = 5.07323. Structure annealed in 35 s, f = 6.85309. Structure annealed in 36 s, f = 6.27449. Structure annealed in 35 s, f = 8.60455. Structure annealed in 35 s, f = 10.1828. Structure annealed in 35 s, f = 8.06417. Structure annealed in 36 s, f = 8.40879. Structure annealed in 35 s, f = 8.03438. Structure annealed in 35 s, f = 8.00982. Structure annealed in 35 s, f = 10.6132. Structure annealed in 36 s, f = 8.29543. Structure annealed in 35 s, f = 7.48856. Structure annealed in 35 s, f = 6.52284. Structure annealed in 35 s, f = 9.28812. Structure annealed in 36 s, f = 7.32734. Structure annealed in 35 s, f = 5.24913. Structure annealed in 36 s, f = 20.3378. Structure annealed in 35 s, f = 50.9382. Structure annealed in 36 s, f = 5.79325. Structure annealed in 35 s, f = 18.9351. Structure annealed in 36 s, f = 7.46190. Structure annealed in 35 s, f = 8.44829. Structure annealed in 36 s, f = 17.2756. Structure annealed in 35 s, f = 7.43168. Structure annealed in 36 s, f = 18.7556. Structure annealed in 35 s, f = 8.04059. Structure annealed in 36 s, f = 8.90088. Structure annealed in 35 s, f = 8.93588. Structure annealed in 35 s, f = 4.92435. Structure annealed in 35 s, f = 28.3562. Structure annealed in 35 s, f = 42.9063. Structure annealed in 35 s, f = 9.45315. Structure annealed in 35 s, f = 7.32736. Structure annealed in 35 s, f = 5.28701. Structure annealed in 33 s, f = 8.68574. Structure annealed in 36 s, f = 10.2059. Structure annealed in 36 s, f = 8.65572. Structure annealed in 29 s, f = 7.50337. 100 structures finished in 1799 s (17 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.92 39 11.9 0.48 3 6.7 0.28 5 123.4 24.41 2 5.07 47 14.0 0.39 0 5.5 0.18 3 129.6 25.86 3 5.14 45 12.5 0.34 3 6.7 0.25 6 145.6 24.42 4 5.25 47 13.5 0.37 2 6.2 0.22 5 140.0 24.82 5 5.26 40 12.5 0.77 2 6.0 0.31 4 121.9 25.03 6 5.29 49 14.1 0.47 2 6.3 0.22 4 117.2 23.85 7 5.35 46 13.4 0.38 3 6.9 0.31 5 150.9 24.86 8 5.39 38 10.7 0.45 1 5.7 0.21 3 139.5 28.69 9 5.57 52 14.5 0.41 2 5.5 0.31 5 141.0 24.65 10 5.63 44 13.5 0.64 2 7.0 0.24 6 140.3 25.63 11 5.68 39 13.5 0.65 3 6.7 0.32 4 127.6 24.65 12 5.69 43 11.7 0.33 1 6.2 0.32 4 133.9 28.44 13 5.79 40 11.5 0.55 2 6.0 0.31 4 140.3 28.22 14 5.85 51 14.9 0.56 0 6.9 0.19 4 132.9 24.55 15 5.91 45 14.7 0.52 1 6.5 0.29 3 129.2 24.18 16 6.09 46 14.6 0.54 3 7.9 0.26 4 119.3 24.91 17 6.22 45 11.8 0.66 3 6.4 0.31 4 141.9 29.38 18 6.27 52 15.2 0.56 0 7.0 0.20 4 149.3 26.56 19 6.28 41 12.3 0.55 1 7.1 0.28 3 148.5 28.47 20 6.52 52 16.1 0.55 3 7.5 0.33 4 136.8 24.68 Ave 5.66 45 13.3 0.51 2 6.5 0.27 4 135.5 25.81 +/- 0.44 4 1.4 0.11 1 0.6 0.05 1 9.8 1.74 Min 4.92 38 10.7 0.33 0 5.5 0.18 3 117.2 23.85 Max 6.52 52 16.1 0.77 3 7.9 0.33 6 150.9 29.38 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 23-Jul-2004 02:41:10