09-Aug-2004 22:47:40 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_edit,c13noar prot=at3g51030_unfold calculation =ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no_edit,c13noar prot=at3g51030_unfold ------------------------------------------------------------ Peak list : n15no Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CA ALA 57 57.398 47.150 57.300 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 HN VAL 83 6.591 6.680 10.150 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CA ILE 119 66.884 55.200 66.600 14 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_edit Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13no_edit Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CG2 ILE 19 16.636 58.046 41.410 10 CB THR 23 72.924 52.219 41.410 2 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 2334 3 41.410 CG2 ILE 19 2335 3 41.410 CG2 ILE 19 2336 3 41.410 CG2 ILE 19 2337 3 41.410 CG2 ILE 19 2338 3 41.410 CG2 ILE 19 2339 3 41.410 CG2 ILE 19 2340 3 41.410 CG2 ILE 19 2343 3 41.410 CG2 ILE 19 2344 3 41.410 CG2 ILE 19 2379 3 -41.410 CB THR 23 10 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: at3g51030_unfold - peakcheck: read prot at3g51030_unfold unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 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_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 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, 2407 of 7964 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.69E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 844 upper limits added, 0/1 at lower/upper bound, average 3.89 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 844 upper limits, 2132 assignments. - candid: caltab Distance constraints: -2.99 A: 27 3.2% 3.00-3.99 A: 454 53.8% 4.00-4.99 A: 359 42.5% 5.00-5.99 A: 4 0.5% 6.00- A: 0 0.0% All: 844 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4985 of 7964 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 5.13E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2065 upper limits added, 38/32 at lower/upper bound, average 3.74 A. - candid: write upl c13no_edit-cycle1.upl Distance constraint file "c13no_edit-cycle1.upl" written, 2065 upper limits, 4212 assignments. - candid: caltab Distance constraints: -2.99 A: 240 11.6% 3.00-3.99 A: 1132 54.8% 4.00-4.99 A: 625 30.3% 5.00-5.99 A: 67 3.2% 6.00- A: 0 0.0% All: 2065 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 572 of 7964 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.66E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 185 upper limits added, 1/0 at lower/upper bound, average 3.57 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 185 upper limits, 513 assignments. - candid: caltab Distance constraints: -2.99 A: 14 7.6% 3.00-3.99 A: 157 84.9% 4.00-4.99 A: 14 7.6% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 185 100.0% - candid: distance delete 513 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 844 upper limits, 2132 assignments. - candid: read upl c13no_edit-cycle1.upl append Distance constraint file "c13no_edit-cycle1.upl" read, 2065 upper limits, 4212 assignments. - candid: distance unique 305 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 185 upper limits, 513 assignments. - candid: distance unique 9 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 405 of 2780 distance constraints, 1138 of 6472 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 405 constraints: 1 unchanged, 404 combined, 0 deleted. - candid: distance select "*, *" 2780 of 2780 distance constraints, 7723 of 7723 assignments selected. - candid: distance multiple 967 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1813 upper limits, 5932 assignments. - candid: caltab Distance constraints: -2.99 A: 106 5.8% 3.00-3.99 A: 1214 67.0% 4.00-4.99 A: 465 25.6% 5.00-5.99 A: 28 1.5% 6.00- A: 0 0.0% All: 1813 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, 1813 upper limits, 5932 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 42984). Structure annealed in 63 s, f = 324.049. Structure annealed in 62 s, f = 402.495. Structure annealed in 62 s, f = 405.213. Structure annealed in 62 s, f = 442.365. Structure annealed in 62 s, f = 373.524. Structure annealed in 62 s, f = 357.449. Structure annealed in 62 s, f = 459.246. Structure annealed in 61 s, f = 242.052. Structure annealed in 61 s, f = 264.666. Structure annealed in 62 s, f = 320.893. Structure annealed in 62 s, f = 429.534. Structure annealed in 63 s, f = 419.167. Structure annealed in 63 s, f = 339.432. Structure annealed in 62 s, f = 316.370. Structure annealed in 61 s, f = 266.992. Structure annealed in 62 s, f = 346.680. Structure annealed in 63 s, f = 386.162. Structure annealed in 62 s, f = 299.604. Structure annealed in 62 s, f = 406.162. Structure annealed in 62 s, f = 349.307. Structure annealed in 63 s, f = 540.901. Structure annealed in 62 s, f = 389.673. Structure annealed in 62 s, f = 424.222. Structure annealed in 62 s, f = 301.826. Structure annealed in 62 s, f = 458.025. Structure annealed in 61 s, f = 311.846. Structure annealed in 62 s, f = 371.087. Structure annealed in 62 s, f = 418.742. Structure annealed in 62 s, f = 300.802. Structure annealed in 62 s, f = 313.076. Structure annealed in 62 s, f = 359.030. Structure annealed in 61 s, f = 287.727. Structure annealed in 62 s, f = 485.172. Structure annealed in 61 s, f = 347.460. Structure annealed in 63 s, f = 429.339. Structure annealed in 62 s, f = 315.061. Structure annealed in 61 s, f = 440.942. Structure annealed in 62 s, f = 436.746. Structure annealed in 62 s, f = 392.313. Structure annealed in 62 s, f = 389.765. Structure annealed in 62 s, f = 368.943. Structure annealed in 62 s, f = 278.374. Structure annealed in 62 s, f = 356.745. Structure annealed in 62 s, f = 359.125. Structure annealed in 63 s, f = 488.467. Structure annealed in 62 s, f = 326.621. Structure annealed in 62 s, f = 361.958. Structure annealed in 62 s, f = 366.873. Structure annealed in 62 s, f = 432.949. Structure annealed in 61 s, f = 336.996. Structure annealed in 62 s, f = 324.563. Structure annealed in 62 s, f = 369.860. Structure annealed in 62 s, f = 370.249. Structure annealed in 62 s, f = 218.030. Structure annealed in 61 s, f = 392.740. Structure annealed in 62 s, f = 412.663. Structure annealed in 62 s, f = 499.571. Structure annealed in 62 s, f = 380.587. Structure annealed in 62 s, f = 423.241. Structure annealed in 62 s, f = 347.614. Structure annealed in 61 s, f = 331.938. Structure annealed in 61 s, f = 248.060. Structure annealed in 61 s, f = 263.756. Structure annealed in 62 s, f = 367.205. Structure annealed in 61 s, f = 242.283. Structure annealed in 62 s, f = 398.403. Structure annealed in 61 s, f = 355.909. Structure annealed in 62 s, f = 466.701. Structure annealed in 62 s, f = 424.102. Structure annealed in 62 s, f = 310.311. Structure annealed in 61 s, f = 245.259. Structure annealed in 62 s, f = 383.196. Structure annealed in 60 s, f = 212.335. Structure annealed in 62 s, f = 340.192. Structure annealed in 63 s, f = 340.845. Structure annealed in 62 s, f = 465.892. Structure annealed in 61 s, f = 207.102. Structure annealed in 62 s, f = 364.010. Structure annealed in 62 s, f = 427.266. Structure annealed in 62 s, f = 285.094. Structure annealed in 62 s, f = 309.776. Structure annealed in 62 s, f = 504.749. Structure annealed in 62 s, f = 399.469. Structure annealed in 62 s, f = 338.058. Structure annealed in 62 s, f = 443.374. Structure annealed in 62 s, f = 430.422. Structure annealed in 63 s, f = 451.806. Structure annealed in 62 s, f = 409.314. Structure annealed in 62 s, f = 341.308. Structure annealed in 62 s, f = 329.587. Structure annealed in 61 s, f = 336.332. Structure annealed in 61 s, f = 338.340. Structure annealed in 62 s, f = 314.233. Structure annealed in 62 s, f = 306.501. Structure annealed in 62 s, f = 315.814. Structure annealed in 62 s, f = 454.969. Structure annealed in 61 s, f = 356.541. Structure annealed in 47 s, f = 222.259. Structure annealed in 60 s, f = 295.056. Structure annealed in 47 s, f = 305.180. 100 structures finished in 1053 s (10 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 1 207.10 15 155.9 3.53 112 71.2 0.70 70 1038.0 49.21 2 212.34 15 158.6 2.78 129 81.6 0.60 67 1018.1 43.93 3 218.03 12 161.7 2.76 129 86.1 1.11 71 1104.0 53.05 4 222.26 15 167.2 2.78 121 82.1 0.67 64 1136.5 48.87 5 242.05 15 170.8 3.06 151 93.8 0.84 73 1119.4 39.53 6 242.28 15 180.4 2.67 135 89.3 0.91 72 1207.8 67.92 7 245.26 14 174.0 3.51 141 94.6 0.76 75 1156.7 46.78 8 248.05 17 178.9 2.56 130 87.6 0.96 73 1322.7 72.72 9 263.76 12 192.7 3.90 171 101.7 0.70 74 1249.4 74.96 10 264.67 21 175.3 3.97 132 89.4 0.91 61 1067.5 53.83 11 266.99 14 185.6 3.08 167 99.6 0.72 91 1574.3 80.67 12 278.37 16 188.6 2.92 196 118.2 1.14 69 1134.9 67.74 13 285.09 19 201.4 3.23 159 100.5 0.70 86 1421.0 84.86 14 287.73 17 199.1 2.96 184 114.7 0.83 86 1415.8 44.87 15 295.06 17 190.1 4.31 145 97.8 0.80 79 1419.2 77.90 16 299.60 16 188.9 3.34 166 105.8 0.83 80 1619.7 70.82 17 300.80 17 204.9 2.54 186 111.7 0.91 75 1400.9 50.99 18 301.83 22 201.7 2.83 213 122.7 0.88 72 1249.8 44.06 19 305.18 19 200.1 2.88 178 109.1 0.81 78 1585.4 78.92 20 306.50 21 200.9 2.55 192 115.4 0.75 82 1516.9 83.17 Ave 264.65 16 183.9 3.11 157 98.6 0.83 75 1287.9 61.74 +/- 32.45 3 15.2 0.49 28 13.5 0.14 7 189.4 15.11 Min 207.10 12 155.9 2.54 112 71.2 0.60 61 1018.1 39.53 Max 306.50 22 204.9 4.31 213 122.7 1.14 91 1619.7 84.86 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, 1813 upper limits, 5932 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 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 : 9 with one assignment possibility : 92 with multiple assignment possibilities : 873 with given assignment possibilities : 0 with unique volume contribution : 444 with multiple volume contributions : 521 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 116 with assignment : 987 with unique assignment : 548 with multiple assignment : 439 with reference assignment : 129 with identical reference assignment : 114 with compatible reference assignment : 15 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 858 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.6 HN ASP- 44 4.0 HA PHE 45 3.9 HN THR 46 3.0 HN ASP- 62 3.7 HN LYS+ 74 4.0 HN LEU 80 3.4 HN LYS+ 102 3.8 Peaks: selected : 2700 with diagonal assignment : 460 without assignment possibility : 33 with one assignment possibility : 225 with multiple assignment possibilities : 1982 with given assignment possibilities : 0 with unique volume contribution : 1339 with multiple volume contributions : 868 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 167 with assignment : 2533 with unique assignment : 1668 with multiple assignment : 865 with reference assignment : 1605 with identical reference assignment : 1168 with compatible reference assignment : 434 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 928 Atoms with eliminated volume contribution > 2.5: HA ALA 20 3.0 HA HIS 22 3.0 HA ASN 28 2.9 QD2 LEU 40 4.6 QG2 VAL 41 3.0 QG1 ILE 56 2.6 HA ALA 61 3.0 HG LEU 67 2.8 QG1 VAL 83 2.6 QB ALA 84 4.8 QB ALA 88 2.5 QG2 ILE 89 2.9 QG2 VAL 107 3.8 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 76 with multiple volume contributions : 127 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 33 with assignment : 211 with unique assignment : 103 with multiple assignment : 108 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 : 179 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.1 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1883 of 6392 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.26E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4050 of 6392 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.90E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 459 of 6392 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.32E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 6392 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1713 of 5991 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.09E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 834 upper limits added, 0/1 at lower/upper bound, average 3.97 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 834 upper limits, 1428 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.2% 3.00-3.99 A: 421 50.5% 4.00-4.99 A: 381 45.7% 5.00-5.99 A: 14 1.7% 6.00- A: 0 0.0% All: 834 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3824 of 5991 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.27E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2001 upper limits added, 66/21 at lower/upper bound, average 3.47 A. - candid: write upl c13no_edit-cycle2.upl Distance constraint file "c13no_edit-cycle2.upl" written, 2001 upper limits, 2987 assignments. - candid: caltab Distance constraints: -2.99 A: 407 20.3% 3.00-3.99 A: 1273 63.6% 4.00-4.99 A: 283 14.1% 5.00-5.99 A: 38 1.9% 6.00- A: 0 0.0% All: 2001 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 454 of 5991 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/6 at lower/upper bound, average 4.78 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 176 upper limits, 386 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 6.8% 4.00-4.99 A: 98 55.7% 5.00-5.99 A: 66 37.5% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 386 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 834 upper limits, 1428 assignments. - candid: read upl c13no_edit-cycle2.upl append Distance constraint file "c13no_edit-cycle2.upl" read, 2001 upper limits, 2987 assignments. - candid: distance unique 589 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 176 upper limits, 386 assignments. - candid: distance unique 31 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 301 of 2391 distance constraints, 754 of 4126 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 301 constraints: 1 unchanged, 300 combined, 0 deleted. - candid: distance select "*, *" 2391 of 2391 distance constraints, 4878 of 4878 assignments selected. - candid: distance multiple 722 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1669 upper limits, 3896 assignments. - candid: caltab Distance constraints: -2.99 A: 170 10.2% 3.00-3.99 A: 1032 61.8% 4.00-4.99 A: 417 25.0% 5.00-5.99 A: 49 2.9% 6.00- A: 0 0.0% All: 1669 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, 1669 upper limits, 3896 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 42984). Structure annealed in 50 s, f = 177.247. Structure annealed in 50 s, f = 183.116. Structure annealed in 50 s, f = 159.069. Structure annealed in 50 s, f = 192.450. Structure annealed in 50 s, f = 203.420. Structure annealed in 50 s, f = 232.755. Structure annealed in 49 s, f = 113.128. Structure annealed in 50 s, f = 166.374. Structure annealed in 50 s, f = 196.272. Structure annealed in 49 s, f = 94.5085. Structure annealed in 50 s, f = 129.933. Structure annealed in 50 s, f = 183.942. Structure annealed in 50 s, f = 134.693. Structure annealed in 50 s, f = 301.414. Structure annealed in 50 s, f = 283.665. Structure annealed in 50 s, f = 108.540. Structure annealed in 49 s, f = 104.044. Structure annealed in 49 s, f = 128.930. Structure annealed in 50 s, f = 197.507. Structure annealed in 50 s, f = 190.173. Structure annealed in 49 s, f = 164.649. Structure annealed in 51 s, f = 236.465. Structure annealed in 51 s, f = 298.413. Structure annealed in 49 s, f = 151.037. Structure annealed in 50 s, f = 195.282. Structure annealed in 50 s, f = 166.621. Structure annealed in 49 s, f = 121.771. Structure annealed in 49 s, f = 143.066. Structure annealed in 50 s, f = 194.337. Structure annealed in 50 s, f = 121.626. Structure annealed in 50 s, f = 131.319. Structure annealed in 50 s, f = 242.778. Structure annealed in 49 s, f = 120.949. Structure annealed in 50 s, f = 206.755. Structure annealed in 49 s, f = 123.538. Structure annealed in 49 s, f = 183.411. Structure annealed in 50 s, f = 145.779. Structure annealed in 50 s, f = 153.105. Structure annealed in 49 s, f = 198.038. Structure annealed in 49 s, f = 130.885. Structure annealed in 50 s, f = 264.347. Structure annealed in 50 s, f = 99.7763. Structure annealed in 49 s, f = 150.938. Structure annealed in 50 s, f = 217.992. Structure annealed in 50 s, f = 247.004. Structure annealed in 50 s, f = 133.605. Structure annealed in 49 s, f = 97.4608. Structure annealed in 50 s, f = 159.523. Structure annealed in 50 s, f = 255.250. Structure annealed in 49 s, f = 101.709. Structure annealed in 51 s, f = 235.116. Structure annealed in 50 s, f = 182.444. Structure annealed in 50 s, f = 123.238. Structure annealed in 50 s, f = 93.6945. Structure annealed in 49 s, f = 167.359. Structure annealed in 49 s, f = 149.652. Structure annealed in 51 s, f = 284.348. Structure annealed in 50 s, f = 186.814. Structure annealed in 50 s, f = 106.860. Structure annealed in 50 s, f = 230.653. Structure annealed in 49 s, f = 116.124. Structure annealed in 50 s, f = 206.464. Structure annealed in 51 s, f = 251.125. Structure annealed in 50 s, f = 148.002. Structure annealed in 50 s, f = 114.225. Structure annealed in 49 s, f = 162.930. Structure annealed in 50 s, f = 198.082. Structure annealed in 49 s, f = 128.483. Structure annealed in 49 s, f = 129.843. Structure annealed in 50 s, f = 114.330. Structure annealed in 50 s, f = 173.585. Structure annealed in 50 s, f = 204.408. Structure annealed in 50 s, f = 242.005. Structure annealed in 50 s, f = 214.350. Structure annealed in 50 s, f = 186.798. Structure annealed in 50 s, f = 111.370. Structure annealed in 50 s, f = 187.713. Structure annealed in 50 s, f = 204.017. Structure annealed in 50 s, f = 191.588. Structure annealed in 49 s, f = 200.936. Structure annealed in 50 s, f = 191.660. Structure annealed in 49 s, f = 99.3883. Structure annealed in 50 s, f = 236.208. Structure annealed in 50 s, f = 166.382. Structure annealed in 50 s, f = 172.165. Structure annealed in 49 s, f = 135.250. Structure annealed in 50 s, f = 227.453. Structure annealed in 50 s, f = 248.397. Structure annealed in 49 s, f = 105.920. Structure annealed in 49 s, f = 119.820. Structure annealed in 49 s, f = 134.304. Structure annealed in 50 s, f = 230.397. Structure annealed in 49 s, f = 124.874. Structure annealed in 50 s, f = 216.127. Structure annealed in 49 s, f = 162.813. Structure annealed in 50 s, f = 147.146. Structure annealed in 49 s, f = 114.519. Structure annealed in 40 s, f = 118.926. Structure annealed in 49 s, f = 203.175. Structure annealed in 38 s, f = 95.0830. 100 structures finished in 847 s (8 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 93.69 26 103.7 1.58 31 34.8 0.65 44 680.4 34.34 2 94.51 23 106.1 1.70 32 32.3 0.66 49 634.6 34.96 3 95.08 25 100.8 2.05 34 36.4 0.72 48 722.1 37.37 4 97.46 26 101.0 1.76 38 37.5 0.72 48 710.2 41.07 5 99.39 30 108.5 1.70 34 37.6 0.51 51 702.5 37.35 6 99.78 26 107.7 2.05 42 39.9 0.74 36 616.9 38.41 7 101.71 26 109.9 1.99 36 39.4 0.71 43 677.0 35.96 8 104.04 25 112.4 1.70 28 37.9 0.55 47 703.7 39.47 9 105.92 21 115.9 1.93 53 43.1 0.71 42 707.8 40.49 10 106.86 35 114.7 1.83 40 39.8 0.70 48 679.5 35.79 11 108.54 19 111.0 1.63 59 50.5 0.78 59 820.0 55.56 12 111.37 29 112.9 2.43 35 33.6 0.69 44 740.8 37.42 13 113.13 24 112.2 1.91 69 51.7 0.71 48 745.1 65.86 14 114.23 23 108.4 1.98 61 52.6 0.64 65 918.5 38.32 15 114.33 27 128.1 1.78 43 40.0 0.53 40 727.5 48.25 16 114.52 30 121.7 1.63 48 47.7 0.61 48 753.3 43.73 17 116.12 23 115.7 2.29 62 47.0 0.85 57 843.0 49.45 18 118.93 22 115.4 2.19 56 47.6 0.72 52 869.6 41.38 19 119.82 23 110.7 2.60 47 43.3 0.57 56 943.1 45.78 20 120.95 27 118.6 1.92 61 47.9 0.68 51 832.4 62.33 Ave 107.52 26 111.8 1.93 45 42.0 0.67 49 751.4 43.16 +/- 8.70 4 6.5 0.27 12 6.0 0.08 7 88.2 8.76 Min 93.69 19 100.8 1.58 28 32.3 0.51 36 616.9 34.34 Max 120.95 35 128.1 2.60 69 52.6 0.85 65 943.1 65.86 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, 1669 upper limits, 3896 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 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 : 9 with one assignment possibility : 92 with multiple assignment possibilities : 873 with given assignment possibilities : 0 with unique volume contribution : 688 with multiple volume contributions : 277 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 130 with assignment : 973 with unique assignment : 773 with multiple assignment : 200 with reference assignment : 129 with identical reference assignment : 114 with compatible reference assignment : 15 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 844 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 3.0 HN ALA 34 2.7 HN ASP- 44 5.0 HA PHE 45 4.0 HN THR 46 3.0 HN ILE 56 2.7 HN ALA 61 2.8 HN ASP- 62 3.9 HN LYS+ 74 4.0 HN LEU 80 4.3 HA MET 92 3.0 HN LYS+ 102 7.0 Peaks: selected : 2700 with diagonal assignment : 460 without assignment possibility : 33 with one assignment possibility : 225 with multiple assignment possibilities : 1982 with given assignment possibilities : 0 with unique volume contribution : 1829 with multiple volume contributions : 378 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 171 with assignment : 2529 with unique assignment : 2136 with multiple assignment : 393 with reference assignment : 1605 with identical reference assignment : 1394 with compatible reference assignment : 208 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 924 Atoms with eliminated volume contribution > 2.5: HA ALA 20 3.0 HA HIS 22 3.0 HA ASN 28 2.9 QD2 LEU 40 3.9 QG2 VAL 41 4.0 QG1 ILE 56 2.9 HA ALA 61 3.0 HG LEU 67 2.6 QB ALA 84 4.5 QG2 ILE 89 2.9 HG3 MET 96 2.8 QD1 LEU 104 2.9 QG2 VAL 107 3.9 QE LYS+ 112 3.1 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 117 with multiple volume contributions : 86 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 33 with assignment : 211 with unique assignment : 142 with multiple assignment : 69 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 : 179 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.1 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1337 of 4868 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3192 of 4868 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.39E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 339 of 4868 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.63E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4868 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1301 of 4754 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.22E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 814 upper limits added, 0/1 at lower/upper bound, average 3.85 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 814 upper limits, 996 assignments. - candid: caltab Distance constraints: -2.99 A: 32 3.9% 3.00-3.99 A: 454 55.8% 4.00-4.99 A: 325 39.9% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 814 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3126 of 4754 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.70E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1973 upper limits added, 91/18 at lower/upper bound, average 3.37 A. - candid: write upl c13no_edit-cycle3.upl Distance constraint file "c13no_edit-cycle3.upl" written, 1973 upper limits, 2261 assignments. - candid: caltab Distance constraints: -2.99 A: 525 26.6% 3.00-3.99 A: 1240 62.8% 4.00-4.99 A: 180 9.1% 5.00-5.99 A: 27 1.4% 6.00- A: 0 0.0% All: 1973 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 327 of 4754 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 171 upper limits added, 0/6 at lower/upper bound, average 4.78 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 171 upper limits, 254 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 7.0% 4.00-4.99 A: 94 55.0% 5.00-5.99 A: 65 38.0% 6.00- A: 0 0.0% All: 171 100.0% - candid: distance delete 254 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 814 upper limits, 996 assignments. - candid: read upl c13no_edit-cycle3.upl append Distance constraint file "c13no_edit-cycle3.upl" read, 1973 upper limits, 2261 assignments. - candid: distance unique 825 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 171 upper limits, 254 assignments. - candid: distance unique 43 duplicate distance constraints deleted. - candid: distance multiple 586 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1504 upper limits, 1950 assignments. - candid: caltab Distance constraints: -2.99 A: 219 14.6% 3.00-3.99 A: 856 56.9% 4.00-4.99 A: 369 24.5% 5.00-5.99 A: 60 4.0% 6.00- A: 0 0.0% All: 1504 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, 1504 upper limits, 1950 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 42984). Structure annealed in 40 s, f = 117.423. Structure annealed in 40 s, f = 130.597. Structure annealed in 41 s, f = 102.907. Structure annealed in 41 s, f = 152.575. Structure annealed in 40 s, f = 109.149. Structure annealed in 40 s, f = 127.790. Structure annealed in 40 s, f = 110.574. Structure annealed in 40 s, f = 127.034. Structure annealed in 40 s, f = 115.568. Structure annealed in 40 s, f = 107.861. Structure annealed in 41 s, f = 121.443. Structure annealed in 41 s, f = 106.425. Structure annealed in 40 s, f = 108.864. Structure annealed in 40 s, f = 109.455. Structure annealed in 41 s, f = 105.652. Structure annealed in 40 s, f = 113.056. Structure annealed in 41 s, f = 107.655. Structure annealed in 41 s, f = 144.287. Structure annealed in 40 s, f = 110.770. Structure annealed in 40 s, f = 102.492. Structure annealed in 42 s, f = 436.650. Structure annealed in 41 s, f = 115.340. Structure annealed in 40 s, f = 105.610. Structure annealed in 42 s, f = 485.636. Structure annealed in 40 s, f = 115.423. Structure annealed in 40 s, f = 106.917. Structure annealed in 40 s, f = 126.723. Structure annealed in 40 s, f = 113.564. Structure annealed in 40 s, f = 101.108. Structure annealed in 41 s, f = 136.887. Structure annealed in 40 s, f = 136.833. Structure annealed in 41 s, f = 102.207. Structure annealed in 41 s, f = 112.848. Structure annealed in 40 s, f = 103.266. Structure annealed in 42 s, f = 521.710. Structure annealed in 41 s, f = 112.307. Structure annealed in 40 s, f = 105.287. Structure annealed in 40 s, f = 102.191. Structure annealed in 40 s, f = 130.688. Structure annealed in 40 s, f = 113.863. Structure annealed in 40 s, f = 112.226. Structure annealed in 40 s, f = 106.430. Structure annealed in 40 s, f = 148.159. Structure annealed in 42 s, f = 463.287. Structure annealed in 41 s, f = 116.572. Structure annealed in 41 s, f = 146.722. Structure annealed in 40 s, f = 114.742. Structure annealed in 41 s, f = 148.829. Structure annealed in 40 s, f = 112.995. Structure annealed in 41 s, f = 108.001. Structure annealed in 40 s, f = 113.103. Structure annealed in 40 s, f = 102.990. Structure annealed in 40 s, f = 110.825. Structure annealed in 40 s, f = 103.389. Structure annealed in 40 s, f = 130.313. Structure annealed in 40 s, f = 107.921. Structure annealed in 40 s, f = 102.457. Structure annealed in 42 s, f = 516.738. Structure annealed in 40 s, f = 106.371. Structure annealed in 40 s, f = 100.898. Structure annealed in 40 s, f = 143.028. Structure annealed in 42 s, f = 507.072. Structure annealed in 42 s, f = 514.677. Structure annealed in 40 s, f = 113.072. Structure annealed in 42 s, f = 468.599. Structure annealed in 41 s, f = 103.163. Structure annealed in 40 s, f = 107.925. Structure annealed in 40 s, f = 98.9714. Structure annealed in 40 s, f = 99.6141. Structure annealed in 40 s, f = 109.948. Structure annealed in 42 s, f = 512.883. Structure annealed in 41 s, f = 111.123. Structure annealed in 40 s, f = 113.601. Structure annealed in 39 s, f = 103.596. Structure annealed in 40 s, f = 105.046. Structure annealed in 40 s, f = 102.150. Structure annealed in 41 s, f = 103.991. Structure annealed in 40 s, f = 135.882. Structure annealed in 40 s, f = 125.109. Structure annealed in 41 s, f = 111.814. Structure annealed in 40 s, f = 106.276. Structure annealed in 40 s, f = 152.621. Structure annealed in 41 s, f = 132.628. Structure annealed in 41 s, f = 121.969. Structure annealed in 40 s, f = 117.570. Structure annealed in 40 s, f = 104.062. Structure annealed in 40 s, f = 103.538. Structure annealed in 41 s, f = 112.599. Structure annealed in 41 s, f = 108.044. Structure annealed in 40 s, f = 104.748. Structure annealed in 40 s, f = 113.134. Structure annealed in 40 s, f = 122.403. Structure annealed in 41 s, f = 133.468. Structure annealed in 40 s, f = 108.514. Structure annealed in 40 s, f = 107.434. Structure annealed in 41 s, f = 118.374. Structure annealed in 41 s, f = 107.673. Structure annealed in 34 s, f = 138.906. Structure annealed in 33 s, f = 120.591. Structure annealed in 39 s, f = 119.720. 100 structures finished in 689 s (6 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 98.97 55 110.2 2.54 46 39.1 0.56 36 620.6 42.00 2 99.61 45 109.4 2.71 34 34.7 0.58 45 649.9 40.49 3 100.90 50 110.3 2.45 41 36.5 0.58 49 719.6 40.40 4 101.11 49 108.9 2.44 37 34.6 0.49 40 670.3 42.16 5 102.15 53 113.0 2.69 41 40.9 0.69 43 634.1 39.28 6 102.19 51 113.6 2.64 30 36.4 0.47 34 667.8 42.84 7 102.21 48 107.9 2.43 49 38.1 0.52 41 704.0 40.05 8 102.46 59 115.4 2.74 40 40.4 0.50 44 612.3 42.28 9 102.49 50 106.8 2.78 40 36.3 0.58 47 659.1 42.64 10 102.91 49 114.5 2.01 56 42.3 0.54 43 658.3 39.28 11 102.99 45 110.2 2.77 34 35.2 0.61 41 675.9 40.74 12 103.16 59 119.5 2.51 46 41.8 0.58 41 585.4 41.49 13 103.27 49 115.6 2.28 39 37.0 0.46 43 693.3 41.88 14 103.39 54 110.9 2.69 59 44.7 0.64 46 651.1 40.74 15 103.54 51 111.8 2.56 40 37.4 0.50 38 619.9 39.60 16 103.60 52 109.7 2.45 45 37.8 0.46 47 729.1 42.50 17 103.99 52 115.1 2.74 55 46.0 0.62 46 629.1 38.77 18 104.06 48 108.3 2.35 48 40.4 0.56 41 714.5 41.41 19 104.75 51 111.6 2.27 51 39.9 0.60 48 763.7 43.49 20 105.05 50 110.0 2.65 44 37.0 0.62 42 651.6 47.31 Ave 102.64 51 111.6 2.53 44 38.8 0.56 43 665.5 41.47 +/- 1.51 4 3.1 0.20 7 3.1 0.06 4 43.5 1.87 Min 98.97 45 106.8 2.01 30 34.6 0.46 34 585.4 38.77 Max 105.05 59 119.5 2.78 59 46.0 0.69 49 763.7 47.31 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, 1504 upper limits, 1950 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 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 : 9 with one assignment possibility : 92 with multiple assignment possibilities : 873 with given assignment possibilities : 0 with unique volume contribution : 735 with multiple volume contributions : 230 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 132 with assignment : 971 with unique assignment : 803 with multiple assignment : 168 with reference assignment : 129 with identical reference assignment : 114 with compatible reference assignment : 15 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 842 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 3.0 HN ALA 34 2.8 HN ASP- 44 4.0 HA PHE 45 4.1 HN THR 46 3.0 HN ALA 61 2.9 HN ASP- 62 4.0 HN LEU 73 3.0 HN LYS+ 74 4.0 HN LEU 80 4.1 HA MET 92 2.9 HN LYS+ 102 7.0 Peaks: selected : 2700 with diagonal assignment : 460 without assignment possibility : 33 with one assignment possibility : 225 with multiple assignment possibilities : 1982 with given assignment possibilities : 0 with unique volume contribution : 1876 with multiple volume contributions : 331 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 177 with assignment : 2523 with unique assignment : 2171 with multiple assignment : 352 with reference assignment : 1605 with identical reference assignment : 1402 with compatible reference assignment : 200 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 918 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.6 HA ALA 20 3.0 HA HIS 22 3.0 HA ASN 28 2.9 QD2 LEU 40 4.9 QG2 VAL 41 3.0 QG1 ILE 56 2.9 QD PHE 59 2.9 HA ALA 61 3.0 HG LEU 67 2.7 HA THR 77 3.0 QB ALA 84 4.4 QG2 ILE 89 3.1 HG3 MET 96 3.9 QD1 LEU 104 3.0 QG2 VAL 107 3.8 QE LYS+ 112 3.1 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 135 with multiple volume contributions : 68 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 34 with assignment : 210 with unique assignment : 157 with multiple assignment : 53 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 : 178 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.1 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1291 of 4731 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.70E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3134 of 4731 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.06E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 306 of 4731 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.97E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4731 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1257 of 4623 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.92E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 791 upper limits added, 3/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 791 upper limits, 929 assignments. - candid: caltab Distance constraints: -2.99 A: 55 7.0% 3.00-3.99 A: 466 58.9% 4.00-4.99 A: 269 34.0% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 791 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3076 of 4623 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.26E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1940 upper limits added, 118/14 at lower/upper bound, average 3.27 A. - candid: write upl c13no_edit-cycle4.upl Distance constraint file "c13no_edit-cycle4.upl" written, 1940 upper limits, 2178 assignments. - candid: caltab Distance constraints: -2.99 A: 624 32.2% 3.00-3.99 A: 1180 60.8% 4.00-4.99 A: 111 5.7% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 1940 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 290 of 4623 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.58E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 158 upper limits added, 0/0 at lower/upper bound, average 4.02 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 158 upper limits, 204 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 71 44.9% 4.00-4.99 A: 86 54.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 158 100.0% - candid: distance delete 204 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 791 upper limits, 929 assignments. - candid: read upl c13no_edit-cycle4.upl append Distance constraint file "c13no_edit-cycle4.upl" read, 1940 upper limits, 2178 assignments. - candid: distance unique 840 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 158 upper limits, 204 assignments. - candid: distance unique 47 duplicate distance constraints deleted. - candid: distance multiple 555 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1447 upper limits, 1765 assignments. - candid: caltab Distance constraints: -2.99 A: 287 19.8% 3.00-3.99 A: 864 59.7% 4.00-4.99 A: 290 20.0% 5.00-5.99 A: 6 0.4% 6.00- A: 0 0.0% All: 1447 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, 1447 upper limits, 1765 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 42984). Structure annealed in 38 s, f = 46.5017. Structure annealed in 38 s, f = 41.7980. Structure annealed in 39 s, f = 47.5337. Structure annealed in 38 s, f = 83.5839. Structure annealed in 39 s, f = 39.7700. Structure annealed in 38 s, f = 42.7289. Structure annealed in 39 s, f = 43.5241. Structure annealed in 38 s, f = 106.914. Structure annealed in 38 s, f = 41.4865. Structure annealed in 38 s, f = 43.2370. Structure annealed in 41 s, f = 422.038. Structure annealed in 39 s, f = 43.5007. Structure annealed in 38 s, f = 39.3974. Structure annealed in 38 s, f = 42.4423. Structure annealed in 39 s, f = 58.8603. Structure annealed in 39 s, f = 46.8889. Structure annealed in 39 s, f = 44.3910. Structure annealed in 39 s, f = 41.9931. Structure annealed in 38 s, f = 42.8585. Structure annealed in 39 s, f = 38.7899. Structure annealed in 39 s, f = 42.6764. Structure annealed in 39 s, f = 52.0340. Structure annealed in 38 s, f = 49.6339. Structure annealed in 39 s, f = 45.6878. Structure annealed in 39 s, f = 46.6330. Structure annealed in 38 s, f = 46.5850. Structure annealed in 39 s, f = 42.8506. Structure annealed in 39 s, f = 41.8496. Structure annealed in 38 s, f = 51.0375. Structure annealed in 39 s, f = 76.6774. Structure annealed in 38 s, f = 49.3372. Structure annealed in 39 s, f = 45.2645. Structure annealed in 38 s, f = 42.2684. Structure annealed in 39 s, f = 45.8041. Structure annealed in 39 s, f = 39.2775. Structure annealed in 39 s, f = 41.2548. Structure annealed in 38 s, f = 45.3556. Structure annealed in 38 s, f = 50.2014. Structure annealed in 39 s, f = 50.7724. Structure annealed in 41 s, f = 526.779. Structure annealed in 38 s, f = 45.1824. Structure annealed in 39 s, f = 38.8037. Structure annealed in 39 s, f = 44.1026. Structure annealed in 41 s, f = 573.682. Structure annealed in 39 s, f = 46.1236. Structure annealed in 39 s, f = 43.9749. Structure annealed in 38 s, f = 49.3395. Structure annealed in 39 s, f = 40.0649. Structure annealed in 39 s, f = 55.1338. Structure annealed in 39 s, f = 47.2246. Structure annealed in 39 s, f = 47.6963. Structure annealed in 38 s, f = 53.6472. Structure annealed in 39 s, f = 47.4714. Structure annealed in 41 s, f = 388.773. Structure annealed in 38 s, f = 42.2738. Structure annealed in 38 s, f = 43.1682. Structure annealed in 38 s, f = 40.5331. Structure annealed in 39 s, f = 46.8599. Structure annealed in 39 s, f = 45.3670. Structure annealed in 39 s, f = 48.0960. Structure annealed in 38 s, f = 45.9224. Structure annealed in 38 s, f = 46.0195. Structure annealed in 39 s, f = 50.7804. Structure annealed in 39 s, f = 42.6982. Structure annealed in 39 s, f = 49.4299. Structure annealed in 39 s, f = 48.8307. Structure annealed in 39 s, f = 40.9762. Structure annealed in 39 s, f = 42.2881. Structure annealed in 39 s, f = 48.3786. Structure annealed in 38 s, f = 43.9525. Structure annealed in 39 s, f = 42.2899. Structure annealed in 39 s, f = 44.2100. Structure annealed in 40 s, f = 504.825. Structure annealed in 39 s, f = 45.4829. Structure annealed in 38 s, f = 46.5893. Structure annealed in 39 s, f = 46.1070. Structure annealed in 39 s, f = 79.0673. Structure annealed in 39 s, f = 75.7261. Structure annealed in 39 s, f = 41.5589. Structure annealed in 39 s, f = 44.6557. Structure annealed in 39 s, f = 72.6662. Structure annealed in 38 s, f = 45.8155. Structure annealed in 39 s, f = 131.824. Structure annealed in 39 s, f = 45.5626. Structure annealed in 38 s, f = 72.5864. Structure annealed in 39 s, f = 44.3015. Structure annealed in 38 s, f = 51.0662. Structure annealed in 39 s, f = 43.8439. Structure annealed in 39 s, f = 41.7609. Structure annealed in 39 s, f = 65.6567. Structure annealed in 38 s, f = 43.2192. Structure annealed in 39 s, f = 53.8635. Structure annealed in 38 s, f = 45.7123. Structure annealed in 39 s, f = 45.0675. Structure annealed in 39 s, f = 43.0633. Structure annealed in 39 s, f = 54.5473. Structure annealed in 32 s, f = 41.3198. Structure annealed in 40 s, f = 488.241. Structure annealed in 39 s, f = 44.0898. Structure annealed in 33 s, f = 44.2379. 100 structures finished in 660 s (6 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 38.79 85 71.9 1.34 15 21.4 0.48 22 411.2 40.06 2 38.80 81 69.8 1.49 7 19.6 0.33 22 391.4 41.33 3 39.28 81 71.8 1.47 12 21.3 0.31 24 405.5 40.36 4 39.40 84 70.7 1.39 15 22.2 0.42 27 415.2 41.28 5 39.77 85 73.7 1.47 10 20.5 0.34 25 393.2 40.17 6 40.07 85 73.6 1.49 10 19.9 0.31 25 398.9 34.41 7 40.53 90 75.4 1.33 11 20.8 0.32 29 427.7 35.19 8 40.98 93 73.4 1.63 9 20.1 0.31 25 420.0 40.72 9 41.25 85 73.0 1.65 5 19.2 0.35 29 454.9 41.20 10 41.32 88 74.2 1.29 15 22.6 0.36 25 427.0 37.13 11 41.49 85 72.5 1.62 12 21.3 0.38 29 421.0 42.30 12 41.56 85 75.2 1.67 11 21.5 0.39 24 399.6 38.30 13 41.76 85 75.6 1.50 10 20.0 0.31 23 390.5 39.72 14 41.80 99 73.2 1.38 17 23.2 0.35 28 423.4 39.97 15 41.85 86 73.8 1.46 16 22.9 0.56 28 410.8 39.62 16 41.99 86 75.5 1.37 10 21.7 0.42 22 432.5 38.74 17 42.27 88 76.0 1.73 10 21.0 0.33 25 395.2 36.07 18 42.27 97 79.0 1.37 19 22.6 0.33 27 422.9 36.80 19 42.29 91 78.4 1.33 19 24.9 0.35 23 392.5 39.90 20 42.29 91 77.2 1.63 13 20.5 0.34 22 387.7 37.62 Ave 40.99 88 74.2 1.48 12 21.4 0.36 25 411.0 39.04 +/- 1.18 5 2.3 0.13 4 1.4 0.06 2 17.3 2.14 Min 38.79 81 69.8 1.29 5 19.2 0.31 22 387.7 34.41 Max 42.29 99 79.0 1.73 19 24.9 0.56 29 454.9 42.30 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, 1447 upper limits, 1765 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 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 : 9 with one assignment possibility : 92 with multiple assignment possibilities : 873 with given assignment possibilities : 0 with unique volume contribution : 776 with multiple volume contributions : 189 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 136 with assignment : 967 with unique assignment : 838 with multiple assignment : 129 with reference assignment : 129 with identical reference assignment : 114 with compatible reference assignment : 15 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 838 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.8 HN ASP- 44 5.0 HA PHE 45 4.1 HN THR 46 3.0 HN ILE 56 2.6 HN ALA 61 2.9 HN ASP- 62 3.9 HN LEU 73 3.0 HN LYS+ 74 4.0 HN LEU 80 4.2 HA MET 92 3.1 HN MET 96 3.0 HN LYS+ 102 6.9 Peaks: selected : 2700 with diagonal assignment : 460 without assignment possibility : 33 with one assignment possibility : 225 with multiple assignment possibilities : 1982 with given assignment possibilities : 0 with unique volume contribution : 1925 with multiple volume contributions : 282 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 181 with assignment : 2519 with unique assignment : 2212 with multiple assignment : 307 with reference assignment : 1605 with identical reference assignment : 1406 with compatible reference assignment : 196 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 914 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.7 HA ALA 20 3.0 HA HIS 22 3.0 QD2 LEU 40 4.9 QG2 VAL 41 3.0 QG1 ILE 56 3.0 HA ALA 61 3.0 HA THR 77 3.0 QB ALA 84 4.1 HB ILE 89 2.8 QG2 ILE 89 3.1 HG3 MET 96 2.8 QD1 LEU 104 2.8 QG2 VAL 107 3.9 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 144 with multiple volume contributions : 59 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 34 with assignment : 210 with unique assignment : 164 with multiple assignment : 46 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 : 178 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.0 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1243 of 4607 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.14E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3068 of 4607 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.85E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 296 of 4607 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.11E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4607 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1233 of 4551 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.08E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 787 upper limits added, 0/1 at lower/upper bound, average 3.83 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 787 upper limits, 901 assignments. - candid: caltab Distance constraints: -2.99 A: 33 4.2% 3.00-3.99 A: 449 57.1% 4.00-4.99 A: 302 38.4% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 787 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3033 of 4551 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.85E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1932 upper limits added, 81/20 at lower/upper bound, average 3.39 A. - candid: write upl c13no_edit-cycle5.upl Distance constraint file "c13no_edit-cycle5.upl" written, 1932 upper limits, 2127 assignments. - candid: caltab Distance constraints: -2.99 A: 476 24.6% 3.00-3.99 A: 1227 63.5% 4.00-4.99 A: 197 10.2% 5.00-5.99 A: 32 1.7% 6.00- A: 0 0.0% All: 1932 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 285 of 4551 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.52E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 161 upper limits added, 0/0 at lower/upper bound, average 4.22 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 161 upper limits, 202 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 45 28.0% 4.00-4.99 A: 112 69.6% 5.00-5.99 A: 3 1.9% 6.00- A: 0 0.0% All: 161 100.0% - candid: distance delete 202 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 787 upper limits, 901 assignments. - candid: read upl c13no_edit-cycle5.upl append Distance constraint file "c13no_edit-cycle5.upl" read, 1932 upper limits, 2127 assignments. - candid: distance unique 848 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 161 upper limits, 202 assignments. - candid: distance unique 50 duplicate distance constraints deleted. - candid: distance multiple 585 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1397 upper limits, 1646 assignments. - candid: caltab Distance constraints: -2.99 A: 192 13.7% 3.00-3.99 A: 818 58.6% 4.00-4.99 A: 375 26.8% 5.00-5.99 A: 12 0.9% 6.00- A: 0 0.0% All: 1397 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, 1397 upper limits, 1646 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 42984). Structure annealed in 38 s, f = 23.8474. Structure annealed in 38 s, f = 27.9034. Structure annealed in 38 s, f = 17.7580. Structure annealed in 38 s, f = 16.5869. Structure annealed in 37 s, f = 44.1920. Structure annealed in 37 s, f = 19.0242. Structure annealed in 37 s, f = 17.4956. Structure annealed in 40 s, f = 524.593. Structure annealed in 38 s, f = 21.3775. Structure annealed in 38 s, f = 19.0556. Structure annealed in 37 s, f = 22.2286. Structure annealed in 38 s, f = 24.9319. Structure annealed in 37 s, f = 23.0951. Structure annealed in 38 s, f = 22.4305. Structure annealed in 38 s, f = 20.6524. Structure annealed in 38 s, f = 18.9031. Structure annealed in 38 s, f = 44.8626. Structure annealed in 38 s, f = 42.8841. Structure annealed in 38 s, f = 24.0734. Structure annealed in 40 s, f = 368.842. Structure annealed in 38 s, f = 15.2103. Structure annealed in 38 s, f = 20.3914. Structure annealed in 38 s, f = 21.7997. Structure annealed in 38 s, f = 41.2520. Structure annealed in 37 s, f = 20.9329. Structure annealed in 37 s, f = 17.7498. Structure annealed in 38 s, f = 39.4639. Structure annealed in 38 s, f = 37.8455. Structure annealed in 40 s, f = 433.869. Structure annealed in 38 s, f = 28.0552. Structure annealed in 37 s, f = 17.9991. Structure annealed in 38 s, f = 19.0549. Structure annealed in 38 s, f = 21.5248. Structure annealed in 38 s, f = 18.8921. Structure annealed in 38 s, f = 46.2369. Structure annealed in 38 s, f = 30.6350. Structure annealed in 37 s, f = 21.7499. Structure annealed in 38 s, f = 26.0673. Structure annealed in 38 s, f = 23.6375. Structure annealed in 38 s, f = 19.9628. Structure annealed in 38 s, f = 15.0974. Structure annealed in 38 s, f = 18.2542. Structure annealed in 37 s, f = 23.4473. Structure annealed in 38 s, f = 17.5579. Structure annealed in 38 s, f = 18.7252. Structure annealed in 38 s, f = 20.6497. Structure annealed in 39 s, f = 19.9903. Structure annealed in 38 s, f = 22.1426. Structure annealed in 37 s, f = 19.7568. Structure annealed in 38 s, f = 24.9356. Structure annealed in 38 s, f = 18.4515. Structure annealed in 38 s, f = 25.0832. Structure annealed in 38 s, f = 20.5120. Structure annealed in 37 s, f = 32.2489. Structure annealed in 37 s, f = 20.2354. Structure annealed in 38 s, f = 21.0911. Structure annealed in 38 s, f = 21.7727. Structure annealed in 38 s, f = 82.2414. Structure annealed in 37 s, f = 19.2880. Structure annealed in 38 s, f = 19.9051. Structure annealed in 37 s, f = 20.3221. Structure annealed in 37 s, f = 46.1647. Structure annealed in 38 s, f = 19.5726. Structure annealed in 38 s, f = 18.4923. Structure annealed in 38 s, f = 21.1187. Structure annealed in 38 s, f = 18.5880. Structure annealed in 38 s, f = 19.2995. Structure annealed in 37 s, f = 29.3522. Structure annealed in 38 s, f = 20.1697. Structure annealed in 38 s, f = 17.9451. Structure annealed in 38 s, f = 17.9639. Structure annealed in 38 s, f = 20.5248. Structure annealed in 37 s, f = 22.1399. Structure annealed in 38 s, f = 18.5233. Structure annealed in 38 s, f = 20.4176. Structure annealed in 37 s, f = 17.0916. Structure annealed in 38 s, f = 20.1285. Structure annealed in 38 s, f = 46.8589. Structure annealed in 38 s, f = 18.4846. Structure annealed in 38 s, f = 50.8831. Structure annealed in 38 s, f = 48.4235. Structure annealed in 37 s, f = 19.9877. Structure annealed in 38 s, f = 17.8089. Structure annealed in 39 s, f = 19.2739. Structure annealed in 38 s, f = 21.7340. Structure annealed in 40 s, f = 432.288. Structure annealed in 38 s, f = 19.6524. Structure annealed in 37 s, f = 45.2170. Structure annealed in 38 s, f = 19.0089. Structure annealed in 38 s, f = 33.1662. Structure annealed in 37 s, f = 39.3833. Structure annealed in 38 s, f = 21.1846. Structure annealed in 38 s, f = 19.7913. Structure annealed in 37 s, f = 17.1028. Structure annealed in 37 s, f = 21.1257. Structure annealed in 38 s, f = 18.3297. Structure annealed in 37 s, f = 20.6837. Structure annealed in 38 s, f = 53.6475. Structure annealed in 38 s, f = 17.8158. Structure annealed in 35 s, f = 20.5919. 100 structures finished in 646 s (6 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 15.10 129 34.1 0.54 3 12.3 0.31 6 232.1 39.20 2 15.21 125 35.2 0.70 2 12.1 0.25 8 217.0 32.45 3 16.59 140 36.9 0.62 5 12.4 0.33 9 263.3 37.65 4 17.09 135 38.6 0.77 4 12.4 0.21 9 257.3 33.29 5 17.10 130 37.5 0.92 2 11.7 0.24 9 241.5 32.90 6 17.50 132 37.4 0.88 2 13.7 0.27 9 240.4 38.10 7 17.56 129 37.9 0.77 2 11.5 0.24 9 237.3 34.42 8 17.75 130 37.5 0.65 5 15.0 0.26 11 265.1 37.38 9 17.76 136 37.5 0.76 8 13.5 0.37 10 243.2 36.69 10 17.81 155 39.7 0.84 3 14.3 0.27 9 232.6 37.10 11 17.82 139 39.7 0.76 4 13.9 0.37 12 242.4 31.83 12 17.95 135 36.9 0.78 6 13.6 0.29 13 276.3 35.65 13 17.96 134 36.9 0.74 6 13.1 0.33 9 254.7 38.43 14 18.00 135 40.3 0.71 3 13.3 0.26 11 247.7 33.12 15 18.25 137 40.5 0.91 5 14.2 0.28 10 247.0 31.98 16 18.33 151 40.6 0.67 2 13.8 0.26 9 262.5 38.57 17 18.45 148 39.6 0.76 7 14.8 0.26 9 232.0 38.53 18 18.48 120 36.7 0.87 5 13.7 0.28 9 251.5 35.39 19 18.49 140 38.5 0.87 6 13.7 0.27 11 266.6 35.85 20 18.52 146 41.7 0.76 1 12.8 0.21 13 258.2 31.66 Ave 17.59 136 38.2 0.76 4 13.3 0.28 10 248.4 35.51 +/- 0.95 8 1.9 0.10 2 1.0 0.04 2 14.3 2.53 Min 15.10 120 34.1 0.54 1 11.5 0.21 6 217.0 31.66 Max 18.52 155 41.7 0.92 8 15.0 0.37 13 276.3 39.20 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, 1397 upper limits, 1646 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 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 : 9 with one assignment possibility : 92 with multiple assignment possibilities : 873 with given assignment possibilities : 0 with unique volume contribution : 807 with multiple volume contributions : 158 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 133 with assignment : 970 with unique assignment : 860 with multiple assignment : 110 with reference assignment : 129 with identical reference assignment : 114 with compatible reference assignment : 15 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 841 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.8 HN ASP- 44 4.9 HA PHE 45 4.1 HN THR 46 2.9 HN ILE 56 2.6 HN ALA 61 2.9 HN ASP- 62 3.9 HN LEU 73 3.0 HN LYS+ 74 4.0 HN LEU 80 4.1 HA MET 92 3.2 HN LYS+ 102 6.8 Peaks: selected : 2700 with diagonal assignment : 460 without assignment possibility : 33 with one assignment possibility : 225 with multiple assignment possibilities : 1982 with given assignment possibilities : 0 with unique volume contribution : 1968 with multiple volume contributions : 239 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 176 with assignment : 2524 with unique assignment : 2246 with multiple assignment : 278 with reference assignment : 1605 with identical reference assignment : 1426 with compatible reference assignment : 176 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 919 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.6 HA ALA 20 3.0 HA HIS 22 2.9 QD2 LEU 40 4.0 QG2 VAL 41 3.0 QG1 ILE 56 3.0 HA ALA 61 3.0 HA THR 77 3.0 QB ALA 84 4.0 HB ILE 89 2.8 QG2 ILE 89 3.1 HG3 MET 96 2.8 QD1 LEU 104 2.8 QG2 VAL 107 3.9 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 156 with multiple volume contributions : 47 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 34 with assignment : 210 with unique assignment : 176 with multiple assignment : 34 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 : 178 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.1 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1223 of 4529 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.98E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3025 of 4529 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 281 of 4529 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.66E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4529 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1211 of 4485 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.28E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 797 upper limits added, 0/1 at lower/upper bound, average 4.06 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 797 upper limits, 889 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 376 47.2% 4.00-4.99 A: 379 47.6% 5.00-5.99 A: 29 3.6% 6.00- A: 0 0.0% All: 797 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2999 of 4485 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.31E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1958 upper limits added, 41/24 at lower/upper bound, average 3.63 A. - candid: write upl c13no_edit-cycle6.upl Distance constraint file "c13no_edit-cycle6.upl" written, 1958 upper limits, 2119 assignments. - candid: caltab Distance constraints: -2.99 A: 280 14.3% 3.00-3.99 A: 1169 59.7% 4.00-4.99 A: 456 23.3% 5.00-5.99 A: 53 2.7% 6.00- A: 0 0.0% All: 1958 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 275 of 4485 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.02E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 164 upper limits added, 0/0 at lower/upper bound, average 4.43 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 164 upper limits, 195 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 25 15.2% 4.00-4.99 A: 126 76.8% 5.00-5.99 A: 12 7.3% 6.00- A: 0 0.0% All: 164 100.0% - candid: distance delete 195 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 797 upper limits, 889 assignments. - candid: read upl c13no_edit-cycle6.upl append Distance constraint file "c13no_edit-cycle6.upl" read, 1958 upper limits, 2119 assignments. - candid: distance unique 885 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 164 upper limits, 195 assignments. - candid: distance unique 53 duplicate distance constraints deleted. - candid: distance multiple 661 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1320 upper limits, 1516 assignments. - candid: caltab Distance constraints: -2.99 A: 75 5.7% 3.00-3.99 A: 670 50.8% 4.00-4.99 A: 528 40.0% 5.00-5.99 A: 47 3.6% 6.00- A: 0 0.0% All: 1320 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, 1320 upper limits, 1516 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 42984). Structure annealed in 37 s, f = 11.0499. Structure annealed in 37 s, f = 9.05131. Structure annealed in 37 s, f = 16.4811. Structure annealed in 37 s, f = 23.8066. Structure annealed in 36 s, f = 9.47219. Structure annealed in 37 s, f = 8.97946. Structure annealed in 37 s, f = 11.6446. Structure annealed in 36 s, f = 14.2718. Structure annealed in 37 s, f = 33.4115. Structure annealed in 37 s, f = 9.56830. Structure annealed in 37 s, f = 11.9366. Structure annealed in 37 s, f = 10.6900. Structure annealed in 36 s, f = 27.3656. Structure annealed in 36 s, f = 10.8105. Structure annealed in 36 s, f = 8.38249. Structure annealed in 37 s, f = 9.51406. Structure annealed in 37 s, f = 11.1298. Structure annealed in 37 s, f = 21.0936. Structure annealed in 37 s, f = 10.5665. Structure annealed in 36 s, f = 10.2262. Structure annealed in 36 s, f = 11.2029. Structure annealed in 37 s, f = 9.55923. Structure annealed in 37 s, f = 11.9205. Structure annealed in 37 s, f = 11.5542. Structure annealed in 36 s, f = 8.50735. Structure annealed in 37 s, f = 12.8050. Structure annealed in 37 s, f = 15.4990. Structure annealed in 37 s, f = 21.9234. Structure annealed in 37 s, f = 13.8468. Structure annealed in 37 s, f = 13.9555. Structure annealed in 36 s, f = 14.7536. Structure annealed in 36 s, f = 11.2485. Structure annealed in 37 s, f = 14.8471. Structure annealed in 37 s, f = 11.1439. Structure annealed in 37 s, f = 9.18924. Structure annealed in 37 s, f = 11.9932. Structure annealed in 36 s, f = 12.5452. Structure annealed in 36 s, f = 10.6824. Structure annealed in 36 s, f = 9.38307. Structure annealed in 37 s, f = 11.1955. Structure annealed in 37 s, f = 15.0800. Structure annealed in 37 s, f = 8.97056. Structure annealed in 36 s, f = 9.88264. Structure annealed in 37 s, f = 10.0957. Structure annealed in 37 s, f = 12.0173. Structure annealed in 36 s, f = 25.5356. Structure annealed in 37 s, f = 11.3809. Structure annealed in 37 s, f = 18.8710. Structure annealed in 36 s, f = 12.0808. Structure annealed in 37 s, f = 11.9442. Structure annealed in 37 s, f = 11.8853. Structure annealed in 37 s, f = 41.3628. Structure annealed in 37 s, f = 25.3640. Structure annealed in 37 s, f = 9.58457. Structure annealed in 36 s, f = 16.0785. Structure annealed in 36 s, f = 10.2590. Structure annealed in 37 s, f = 80.5950. Structure annealed in 37 s, f = 49.8340. Structure annealed in 37 s, f = 10.3195. Structure annealed in 37 s, f = 14.9512. Structure annealed in 36 s, f = 15.2464. Structure annealed in 36 s, f = 10.5451. Structure annealed in 36 s, f = 9.73237. Structure annealed in 36 s, f = 13.3030. Structure annealed in 37 s, f = 11.2423. Structure annealed in 39 s, f = 296.106. Structure annealed in 37 s, f = 13.4651. Structure annealed in 37 s, f = 40.2917. Structure annealed in 37 s, f = 11.3859. Structure annealed in 37 s, f = 10.0968. Structure annealed in 37 s, f = 26.9888. Structure annealed in 37 s, f = 21.2188. Structure annealed in 37 s, f = 10.8381. Structure annealed in 36 s, f = 15.3641. Structure annealed in 36 s, f = 18.6482. Structure annealed in 37 s, f = 12.0108. Structure annealed in 37 s, f = 13.9177. Structure annealed in 39 s, f = 354.414. Structure annealed in 36 s, f = 11.2840. Structure annealed in 38 s, f = 328.795. Structure annealed in 39 s, f = 298.661. Structure annealed in 37 s, f = 10.6869. Structure annealed in 37 s, f = 10.7826. Structure annealed in 37 s, f = 9.96365. Structure annealed in 36 s, f = 10.2238. Structure annealed in 37 s, f = 13.1362. Structure annealed in 37 s, f = 19.2971. Structure annealed in 37 s, f = 27.5443. Structure annealed in 37 s, f = 13.7970. Structure annealed in 38 s, f = 11.3926. Structure annealed in 38 s, f = 388.900. Structure annealed in 37 s, f = 11.0784. Structure annealed in 36 s, f = 11.1184. Structure annealed in 37 s, f = 9.54123. Structure annealed in 36 s, f = 25.9766. Structure annealed in 37 s, f = 8.34767. Structure annealed in 36 s, f = 21.2420. Structure annealed in 36 s, f = 38.3434. Structure annealed in 30 s, f = 18.0727. Structure annealed in 31 s, f = 10.2221. 100 structures finished in 624 s (6 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 8.35 59 17.7 0.57 1 6.9 0.22 8 191.9 27.46 2 8.38 68 17.6 0.54 1 7.7 0.20 5 187.6 31.29 3 8.51 56 17.6 0.54 2 7.0 0.25 8 197.9 28.46 4 8.97 61 17.6 0.59 2 7.3 0.28 7 204.5 29.04 5 8.98 64 18.0 0.58 3 7.7 0.25 8 213.3 28.48 6 9.05 68 18.6 0.56 2 7.1 0.31 8 182.3 31.92 7 9.19 62 18.1 0.60 2 8.7 0.25 6 192.0 30.96 8 9.38 68 19.8 0.76 0 7.0 0.18 7 186.4 29.58 9 9.57 72 20.7 0.59 1 8.3 0.29 7 201.3 28.79 10 9.51 71 19.3 0.56 3 8.9 0.25 6 181.1 32.40 11 9.54 73 20.0 0.65 1 7.8 0.29 9 208.2 28.27 12 9.56 71 19.5 0.59 1 8.3 0.23 6 204.5 31.75 13 9.57 63 18.3 0.60 2 7.7 0.25 7 204.3 33.20 14 9.58 79 20.4 0.54 2 9.2 0.25 7 205.9 32.28 15 9.73 78 20.2 0.58 2 8.9 0.25 9 192.2 28.96 16 9.88 63 19.6 0.57 3 8.6 0.27 5 182.4 33.26 17 9.96 77 20.9 0.55 1 8.8 0.22 3 204.2 31.57 18 10.10 84 22.2 0.57 1 10.0 0.23 4 195.1 32.19 19 10.10 75 21.2 0.57 3 8.7 0.24 7 195.3 28.39 20 10.22 73 21.0 0.56 2 9.3 0.32 8 213.3 31.24 Ave 9.41 69 19.4 0.58 2 8.2 0.25 7 197.2 30.47 +/- 0.54 7 1.4 0.05 1 0.9 0.03 2 9.8 1.82 Min 8.35 56 17.6 0.54 0 6.9 0.18 3 181.1 27.46 Max 10.22 84 22.2 0.76 3 10.0 0.32 9 213.3 33.26 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, 1320 upper limits, 1516 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1103 peaks, 129 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13no_edit.peaks append Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 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 : 9 with one assignment possibility : 92 with multiple assignment possibilities : 873 with given assignment possibilities : 0 with unique volume contribution : 953 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 1103 without assignment : 141 with assignment : 962 with unique assignment : 962 with multiple assignment : 0 with reference assignment : 129 with identical reference assignment : 129 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 833 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 3.0 HA GLN 30 2.6 HN ALA 34 3.4 HN ASP- 44 4.2 HA PHE 45 4.0 HN ILE 56 2.6 HN ALA 61 2.9 HN LEU 73 4.5 HN LEU 80 3.9 HA MET 92 3.6 HN LYS+ 102 6.5 Peaks: selected : 2700 with diagonal assignment : 460 without assignment possibility : 33 with one assignment possibility : 225 with multiple assignment possibilities : 1982 with given assignment possibilities : 0 with unique volume contribution : 2198 with multiple volume contributions : 0 eliminated by violation filter : 9 Peaks: selected : 2700 without assignment : 186 with assignment : 2514 with unique assignment : 2514 with multiple assignment : 0 with reference assignment : 1605 with identical reference assignment : 1586 with compatible reference assignment : 0 with incompatible reference assignment : 19 with additional reference assignment : 0 with additional assignment : 909 Atoms with eliminated volume contribution > 2.5: HA ALA 20 3.0 HA HIS 22 2.9 HA ASN 28 2.6 QD2 LEU 40 4.6 QG1 ILE 56 2.9 HA ALA 61 2.6 QD1 LEU 73 3.0 HA THR 77 2.7 QB ALA 84 3.4 HB ILE 89 2.7 QG2 ILE 89 2.7 HG3 MET 96 2.8 QD1 LEU 104 2.7 QG2 VAL 107 3.9 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 203 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 34 with assignment : 210 with unique assignment : 210 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 : 178 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 2.6 QE PHE 95 2.6 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1103 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.70E+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 1.01E+07 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 5.37E+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, 917 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 1.47E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 788 upper limits added, 0/2 at lower/upper bound, average 4.15 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 788 upper limits, 788 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 334 42.4% 4.00-4.99 A: 384 48.7% 5.00-5.99 A: 57 7.2% 6.00- A: 0 0.0% All: 788 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2700 of 4047 assignments selected. - candid: write peaks c13no_edit-cycle7.peaks Peak list "c13no_edit-cycle7.peaks" written, 2700 peaks, 2407 assignments. - candid: write peaks c13no_edit-cycle7-ref.peaks reference Peak list "c13no_edit-cycle7-ref.peaks" written, 2700 peaks, 1605 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.67E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1947 upper limits added, 39/27 at lower/upper bound, average 3.68 A. - candid: write upl c13no_edit-cycle7.upl Distance constraint file "c13no_edit-cycle7.upl" written, 1947 upper limits, 1947 assignments. - candid: caltab Distance constraints: -2.99 A: 258 13.3% 3.00-3.99 A: 1112 57.1% 4.00-4.99 A: 519 26.7% 5.00-5.99 A: 58 3.0% 6.00- A: 0 0.0% All: 1947 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, 192 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 9.69E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 160 upper limits added, 0/0 at lower/upper bound, average 4.38 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 160 upper limits, 160 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 31 19.4% 4.00-4.99 A: 121 75.6% 5.00-5.99 A: 7 4.4% 6.00- A: 0 0.0% All: 160 100.0% - candid: distance delete 160 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 788 upper limits, 788 assignments. - candid: read upl c13no_edit-cycle7.upl append Distance constraint file "c13no_edit-cycle7.upl" read, 1947 upper limits, 1947 assignments. - candid: distance unique 963 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 160 upper limits, 160 assignments. - candid: distance unique 62 duplicate distance constraints deleted. - candid: distance multiple 634 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1236 upper limits, 1236 assignments. - candid: caltab Distance constraints: -2.99 A: 67 5.4% 3.00-3.99 A: 592 47.9% 4.00-4.99 A: 515 41.7% 5.00-5.99 A: 62 5.0% 6.00- A: 0 0.0% All: 1236 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, 1236 upper limits, 1236 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 42984). Structure annealed in 36 s, f = 7.77056. Structure annealed in 35 s, f = 13.8370. Structure annealed in 36 s, f = 11.9089. Structure annealed in 36 s, f = 10.1938. Structure annealed in 37 s, f = 303.306. Structure annealed in 35 s, f = 7.67545. Structure annealed in 35 s, f = 10.7875. Structure annealed in 35 s, f = 7.76140. Structure annealed in 36 s, f = 16.0201. Structure annealed in 36 s, f = 9.57321. Structure annealed in 35 s, f = 38.3849. Structure annealed in 35 s, f = 8.83565. Structure annealed in 35 s, f = 16.8536. Structure annealed in 35 s, f = 9.19438. Structure annealed in 35 s, f = 11.2516. Structure annealed in 36 s, f = 11.6808. Structure annealed in 35 s, f = 9.70158. Structure annealed in 35 s, f = 11.8434. Structure annealed in 35 s, f = 15.5711. Structure annealed in 35 s, f = 8.75634. Structure annealed in 36 s, f = 8.70801. Structure annealed in 35 s, f = 8.02986. Structure annealed in 36 s, f = 8.63910. Structure annealed in 35 s, f = 8.03758. Structure annealed in 35 s, f = 8.74138. Structure annealed in 34 s, f = 9.81126. Structure annealed in 35 s, f = 6.94289. Structure annealed in 36 s, f = 9.71603. Structure annealed in 35 s, f = 10.0416. Structure annealed in 36 s, f = 22.6164. Structure annealed in 35 s, f = 19.3444. Structure annealed in 35 s, f = 7.94236. Structure annealed in 35 s, f = 8.38071. Structure annealed in 35 s, f = 7.89027. Structure annealed in 36 s, f = 10.0176. Structure annealed in 36 s, f = 13.6077. Structure annealed in 35 s, f = 10.1629. Structure annealed in 36 s, f = 52.1549. Structure annealed in 35 s, f = 9.08971. Structure annealed in 36 s, f = 10.3406. Structure annealed in 35 s, f = 12.9396. Structure annealed in 36 s, f = 9.49853. Structure annealed in 35 s, f = 8.08124. Structure annealed in 36 s, f = 7.05387. Structure annealed in 35 s, f = 11.5229. Structure annealed in 35 s, f = 9.55720. Structure annealed in 35 s, f = 16.5174. Structure annealed in 36 s, f = 11.3874. Structure annealed in 35 s, f = 35.6349. Structure annealed in 35 s, f = 8.62702. Structure annealed in 35 s, f = 9.33448. Structure annealed in 35 s, f = 8.27238. Structure annealed in 35 s, f = 14.0615. Structure annealed in 36 s, f = 8.60246. Structure annealed in 35 s, f = 10.0636. Structure annealed in 36 s, f = 9.01944. Structure annealed in 36 s, f = 9.89877. Structure annealed in 38 s, f = 404.077. Structure annealed in 35 s, f = 8.49793. Structure annealed in 35 s, f = 8.44863. Structure annealed in 34 s, f = 8.93635. Structure annealed in 35 s, f = 7.52085. Structure annealed in 35 s, f = 8.05310. Structure annealed in 35 s, f = 16.1103. Structure annealed in 35 s, f = 7.31550. Structure annealed in 36 s, f = 8.42866. Structure annealed in 35 s, f = 7.71060. Structure annealed in 36 s, f = 8.47862. Structure annealed in 35 s, f = 13.7128. Structure annealed in 35 s, f = 13.5897. Structure annealed in 35 s, f = 6.69058. Structure annealed in 35 s, f = 11.0098. Structure annealed in 35 s, f = 8.79105. Structure annealed in 35 s, f = 8.96494. Structure annealed in 35 s, f = 9.62801. Structure annealed in 35 s, f = 10.9064. Structure annealed in 35 s, f = 10.7219. Structure annealed in 35 s, f = 9.12919. Structure annealed in 34 s, f = 8.70076. Structure annealed in 35 s, f = 21.4420. Structure annealed in 35 s, f = 12.4575. Structure annealed in 35 s, f = 9.49812. Structure annealed in 36 s, f = 22.7224. Structure annealed in 35 s, f = 8.83658. Structure annealed in 35 s, f = 7.65755. Structure annealed in 35 s, f = 7.26774. Structure annealed in 35 s, f = 9.41010. Structure annealed in 35 s, f = 7.59408. Structure annealed in 35 s, f = 7.46118. Structure annealed in 35 s, f = 25.6714. Structure annealed in 35 s, f = 28.0641. Structure annealed in 35 s, f = 8.59597. Structure annealed in 36 s, f = 8.69117. Structure annealed in 36 s, f = 14.0484. Structure annealed in 35 s, f = 6.67361. Structure annealed in 35 s, f = 9.78153. Structure annealed in 35 s, f = 8.59650. Structure annealed in 34 s, f = 13.6915. Structure annealed in 35 s, f = 7.96601. Structure annealed in 35 s, f = 12.0958. 100 structures finished in 603 s (6 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 6.67 49 14.7 0.59 0 5.0 0.19 5 151.3 27.13 2 6.69 44 13.6 0.58 0 4.8 0.14 6 173.2 26.06 3 6.94 47 13.3 0.58 1 5.8 0.23 5 143.4 30.91 4 7.05 53 14.1 0.58 0 5.9 0.18 4 157.8 29.62 5 7.27 53 15.6 0.57 1 5.6 0.20 6 181.8 28.70 6 7.32 56 15.5 0.57 1 7.0 0.24 8 179.5 27.24 7 7.46 54 15.1 0.57 0 6.5 0.17 5 171.1 30.08 8 7.52 56 15.6 0.58 0 5.8 0.17 5 179.0 30.38 9 7.59 55 15.7 0.58 0 6.2 0.18 5 179.1 31.49 10 7.66 49 16.2 0.58 1 6.8 0.29 7 186.5 26.68 11 7.68 58 15.6 0.58 1 6.2 0.26 6 170.1 31.44 12 7.71 58 15.1 0.58 1 7.0 0.22 5 177.4 31.31 13 7.76 61 15.7 0.58 1 6.3 0.21 5 170.9 32.73 14 7.77 59 16.8 0.58 0 7.0 0.18 7 174.6 27.43 15 7.89 57 15.3 0.59 0 6.6 0.19 7 185.7 31.60 16 7.94 58 15.9 0.58 0 6.8 0.20 5 185.6 30.73 17 7.97 50 14.9 0.67 1 6.2 0.29 6 161.0 30.88 18 8.03 57 16.8 0.66 1 6.2 0.22 6 164.5 31.32 19 8.04 62 17.5 0.67 0 6.5 0.19 5 172.8 27.63 20 8.05 60 16.5 0.58 1 7.1 0.24 3 171.8 32.26 Ave 7.55 55 15.5 0.59 1 6.3 0.21 6 171.8 29.78 +/- 0.42 5 1.0 0.03 1 0.6 0.04 1 11.2 2.01 Min 6.67 44 13.3 0.57 0 4.8 0.14 3 143.4 26.06 Max 8.05 62 17.5 0.67 1 7.1 0.29 8 186.5 32.73 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Aug-2004 00:16:49