09-Aug-2004 22:48:06 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 23982). Structure annealed in 61 s, f = 241.433. Structure annealed in 61 s, f = 389.941. Structure annealed in 63 s, f = 358.608. Structure annealed in 62 s, f = 388.219. Structure annealed in 62 s, f = 333.826. Structure annealed in 61 s, f = 252.355. Structure annealed in 62 s, f = 459.102. Structure annealed in 62 s, f = 321.721. Structure annealed in 63 s, f = 423.408. Structure annealed in 62 s, f = 397.572. Structure annealed in 62 s, f = 410.282. Structure annealed in 63 s, f = 355.207. Structure annealed in 61 s, f = 314.680. Structure annealed in 61 s, f = 283.067. Structure annealed in 61 s, f = 343.647. Structure annealed in 62 s, f = 440.728. Structure annealed in 63 s, f = 391.490. Structure annealed in 63 s, f = 334.165. Structure annealed in 62 s, f = 373.651. Structure annealed in 62 s, f = 475.369. Structure annealed in 61 s, f = 295.358. Structure annealed in 62 s, f = 383.695. Structure annealed in 62 s, f = 321.499. Structure annealed in 64 s, f = 360.439. Structure annealed in 62 s, f = 557.125. Structure annealed in 61 s, f = 307.933. Structure annealed in 62 s, f = 437.060. Structure annealed in 62 s, f = 295.935. Structure annealed in 62 s, f = 335.502. Structure annealed in 63 s, f = 387.330. Structure annealed in 61 s, f = 297.525. Structure annealed in 61 s, f = 325.866. Structure annealed in 60 s, f = 228.150. Structure annealed in 62 s, f = 337.480. Structure annealed in 62 s, f = 365.509. Structure annealed in 62 s, f = 359.964. Structure annealed in 62 s, f = 361.356. Structure annealed in 61 s, f = 268.566. Structure annealed in 61 s, f = 320.413. Structure annealed in 63 s, f = 439.722. Structure annealed in 62 s, f = 471.927. Structure annealed in 63 s, f = 399.361. Structure annealed in 61 s, f = 343.738. Structure annealed in 62 s, f = 374.717. Structure annealed in 62 s, f = 378.548. Structure annealed in 62 s, f = 345.744. Structure annealed in 62 s, f = 383.615. Structure annealed in 62 s, f = 456.598. Structure annealed in 61 s, f = 366.342. Structure annealed in 61 s, f = 280.174. Structure annealed in 61 s, f = 313.728. Structure annealed in 62 s, f = 413.218. Structure annealed in 63 s, f = 347.118. Structure annealed in 63 s, f = 286.765. Structure annealed in 61 s, f = 378.430. Structure annealed in 62 s, f = 296.972. Structure annealed in 62 s, f = 400.079. Structure annealed in 62 s, f = 318.273. Structure annealed in 63 s, f = 399.682. Structure annealed in 63 s, f = 373.282. Structure annealed in 65 s, f = 342.723. Structure annealed in 62 s, f = 393.112. Structure annealed in 61 s, f = 307.474. Structure annealed in 62 s, f = 336.029. Structure annealed in 68 s, f = 299.736. Structure annealed in 62 s, f = 320.137. Structure annealed in 62 s, f = 382.504. Structure annealed in 62 s, f = 404.073. Structure annealed in 75 s, f = 546.731. Structure annealed in 62 s, f = 389.551. Structure annealed in 62 s, f = 332.959. Structure annealed in 77 s, f = 305.722. Structure annealed in 62 s, f = 396.411. Structure annealed in 61 s, f = 336.719. Structure annealed in 62 s, f = 378.030. Structure annealed in 62 s, f = 362.718. Structure annealed in 78 s, f = 355.195. Structure annealed in 80 s, f = 322.674. Structure annealed in 60 s, f = 292.722. Structure annealed in 62 s, f = 377.526. Structure annealed in 62 s, f = 345.734. Structure annealed in 62 s, f = 271.473. Structure annealed in 80 s, f = 342.353. Structure annealed in 82 s, f = 387.254. Structure annealed in 61 s, f = 305.327. Structure annealed in 62 s, f = 349.238. Structure annealed in 63 s, f = 324.158. Structure annealed in 63 s, f = 412.954. Structure annealed in 80 s, f = 220.520. Structure annealed in 62 s, f = 369.889. Structure annealed in 62 s, f = 339.486. Structure annealed in 63 s, f = 459.628. Structure annealed in 83 s, f = 366.070. Structure annealed in 62 s, f = 318.160. Structure annealed in 61 s, f = 413.195. Structure annealed in 61 s, f = 400.079. Structure annealed in 81 s, f = 421.070. Structure annealed in 62 s, f = 341.246. Structure annealed in 61 s, f = 321.713. Structure annealed in 78 s, f = 253.346. 100 structures finished in 1094 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 1 220.52 12 169.8 2.79 128 83.4 0.72 72 1083.6 48.89 2 228.15 14 176.6 2.75 140 84.9 0.73 67 1039.3 39.53 3 241.43 13 177.7 2.56 138 90.2 0.74 60 1193.1 56.04 4 252.35 15 178.6 2.93 135 91.3 0.70 62 1217.5 66.79 5 253.35 15 177.9 2.64 152 100.5 1.16 62 1111.3 98.68 6 268.57 17 180.6 3.01 177 112.3 0.97 76 1296.4 43.17 7 271.47 16 189.3 2.80 149 95.8 0.84 75 1195.8 82.87 8 280.17 19 191.8 2.86 161 98.7 0.93 87 1406.9 77.07 9 283.07 19 186.3 3.44 161 101.5 0.71 69 1334.1 80.86 10 286.76 22 196.9 2.61 202 115.4 0.77 78 1355.0 58.21 11 292.68 18 184.7 3.34 160 106.6 0.81 86 1522.7 81.36 12 295.36 18 195.6 3.52 196 120.7 0.88 82 1321.9 42.23 13 295.93 18 190.7 2.72 186 113.2 0.83 83 1585.0 71.59 14 296.97 15 209.4 2.71 199 118.6 0.91 78 1296.9 59.28 15 297.53 17 199.2 2.58 217 123.5 0.76 76 1326.9 70.75 16 299.74 15 186.4 2.44 184 109.3 0.75 81 1787.8 73.64 17 305.33 19 188.4 3.11 205 122.7 1.19 67 1272.5 66.47 18 305.72 18 205.5 2.93 196 112.0 0.79 82 1448.8 65.69 19 307.47 18 200.5 3.17 187 110.6 0.89 81 1537.4 56.35 20 307.93 18 199.2 2.43 209 121.7 1.19 71 1353.5 70.31 Ave 279.53 17 189.3 2.87 174 106.6 0.86 75 1334.3 65.49 +/- 26.38 2 10.3 0.31 27 12.4 0.15 8 176.6 14.89 Min 220.52 12 169.8 2.43 128 83.4 0.70 60 1039.3 39.53 Max 307.93 22 209.4 3.52 217 123.5 1.19 87 1787.8 98.68 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 : 440 with multiple volume contributions : 525 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 115 with assignment : 988 with unique assignment : 544 with multiple assignment : 444 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 : 859 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.8 HN ALA 34 2.6 HN ASP- 44 4.0 HA PHE 45 3.9 HN ALA 61 3.0 HN ASP- 62 3.8 HN LYS+ 74 4.0 HN LEU 80 3.4 HN LYS+ 102 4.9 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 : 1308 with multiple volume contributions : 899 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 161 with assignment : 2539 with unique assignment : 1639 with multiple assignment : 900 with reference assignment : 1605 with identical reference assignment : 1149 with compatible reference assignment : 453 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 934 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 4.4 QG2 VAL 41 3.0 QG1 ILE 56 2.6 HA ALA 61 3.0 HG LEU 67 3.0 HA THR 77 3.0 QB ALA 84 4.8 QG2 ILE 89 3.2 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 : 79 with multiple volume contributions : 124 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 37 with assignment : 207 with unique assignment : 105 with multiple assignment : 102 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 : 175 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 4.0 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1899 of 6529 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.23E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4180 of 6529 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.26E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 450 of 6529 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.85E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 6529 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1725 of 6102 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.07E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 832 upper limits added, 0/1 at lower/upper bound, average 3.95 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 832 upper limits, 1438 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.3% 3.00-3.99 A: 429 51.6% 4.00-4.99 A: 373 44.8% 5.00-5.99 A: 11 1.3% 6.00- A: 0 0.0% All: 832 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3915 of 6102 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.41E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1999 upper limits added, 63/22 at lower/upper bound, average 3.50 A. - candid: write upl c13no_edit-cycle2.upl Distance constraint file "c13no_edit-cycle2.upl" written, 1999 upper limits, 3076 assignments. - candid: caltab Distance constraints: -2.99 A: 391 19.6% 3.00-3.99 A: 1257 62.9% 4.00-4.99 A: 311 15.6% 5.00-5.99 A: 40 2.0% 6.00- A: 0 0.0% All: 1999 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 462 of 6102 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.86E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/18 at lower/upper bound, average 4.90 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 176 upper limits, 394 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 3.4% 4.00-4.99 A: 89 50.6% 5.00-5.99 A: 81 46.0% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 394 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 832 upper limits, 1438 assignments. - candid: read upl c13no_edit-cycle2.upl append Distance constraint file "c13no_edit-cycle2.upl" read, 1999 upper limits, 3076 assignments. - candid: distance unique 577 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 176 upper limits, 394 assignments. - candid: distance unique 28 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 295 of 2402 distance constraints, 776 of 4243 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 295 constraints: 3 unchanged, 292 combined, 0 deleted. - candid: distance select "*, *" 2402 of 2402 distance constraints, 5011 of 5011 assignments selected. - candid: distance multiple 738 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1664 upper limits, 3981 assignments. - candid: caltab Distance constraints: -2.99 A: 158 9.5% 3.00-3.99 A: 1028 61.8% 4.00-4.99 A: 423 25.4% 5.00-5.99 A: 55 3.3% 6.00- A: 0 0.0% All: 1664 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1664 upper limits, 3981 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 23982). Structure annealed in 50 s, f = 252.527. Structure annealed in 49 s, f = 106.691. Structure annealed in 52 s, f = 238.156. Structure annealed in 51 s, f = 200.150. Structure annealed in 50 s, f = 187.013. Structure annealed in 50 s, f = 190.836. Structure annealed in 50 s, f = 216.869. Structure annealed in 50 s, f = 238.659. Structure annealed in 51 s, f = 246.589. Structure annealed in 50 s, f = 211.607. Structure annealed in 50 s, f = 265.621. Structure annealed in 51 s, f = 213.906. Structure annealed in 49 s, f = 115.046. Structure annealed in 49 s, f = 106.083. Structure annealed in 54 s, f = 187.658. Structure annealed in 51 s, f = 239.951. Structure annealed in 54 s, f = 220.252. Structure annealed in 51 s, f = 213.227. Structure annealed in 50 s, f = 233.089. Structure annealed in 50 s, f = 203.555. Structure annealed in 51 s, f = 232.508. Structure annealed in 51 s, f = 120.729. Structure annealed in 61 s, f = 176.409. Structure annealed in 62 s, f = 219.268. Structure annealed in 50 s, f = 268.794. Structure annealed in 49 s, f = 144.867. Structure annealed in 51 s, f = 184.892. Structure annealed in 51 s, f = 246.672. Structure annealed in 65 s, f = 229.635. Structure annealed in 66 s, f = 188.396. Structure annealed in 50 s, f = 186.540. Structure annealed in 49 s, f = 115.888. Structure annealed in 52 s, f = 283.988. Structure annealed in 52 s, f = 272.175. Structure annealed in 65 s, f = 105.865. Structure annealed in 66 s, f = 110.548. Structure annealed in 50 s, f = 150.692. Structure annealed in 50 s, f = 237.748. Structure annealed in 51 s, f = 275.743. Structure annealed in 51 s, f = 294.327. Structure annealed in 66 s, f = 117.501. Structure annealed in 50 s, f = 225.787. Structure annealed in 50 s, f = 186.155. Structure annealed in 68 s, f = 250.077. Structure annealed in 51 s, f = 212.838. Structure annealed in 52 s, f = 298.827. Structure annealed in 49 s, f = 147.152. Structure annealed in 50 s, f = 134.745. Structure annealed in 51 s, f = 206.767. Structure annealed in 51 s, f = 230.869. Structure annealed in 67 s, f = 177.949. Structure annealed in 68 s, f = 210.685. Structure annealed in 50 s, f = 173.117. Structure annealed in 50 s, f = 144.173. Structure annealed in 51 s, f = 279.916. Structure annealed in 51 s, f = 124.996. Structure annealed in 67 s, f = 199.474. Structure annealed in 68 s, f = 126.391. Structure annealed in 50 s, f = 258.420. Structure annealed in 50 s, f = 234.095. Structure annealed in 50 s, f = 150.471. Structure annealed in 52 s, f = 251.205. Structure annealed in 68 s, f = 236.030. Structure annealed in 50 s, f = 198.767. Structure annealed in 49 s, f = 126.356. Structure annealed in 69 s, f = 198.446. Structure annealed in 51 s, f = 189.721. Structure annealed in 52 s, f = 278.946. Structure annealed in 50 s, f = 239.214. Structure annealed in 51 s, f = 220.678. Structure annealed in 51 s, f = 177.273. Structure annealed in 69 s, f = 316.419. Structure annealed in 51 s, f = 204.946. Structure annealed in 69 s, f = 142.083. Structure annealed in 49 s, f = 156.139. Structure annealed in 50 s, f = 198.678. Structure annealed in 52 s, f = 316.509. Structure annealed in 51 s, f = 151.385. Structure annealed in 69 s, f = 216.431. Structure annealed in 69 s, f = 296.168. Structure annealed in 50 s, f = 230.380. Structure annealed in 49 s, f = 144.662. Structure annealed in 51 s, f = 271.455. Structure annealed in 51 s, f = 259.422. Structure annealed in 51 s, f = 226.930. Structure annealed in 50 s, f = 167.881. Structure annealed in 68 s, f = 205.365. Structure annealed in 69 s, f = 170.201. Structure annealed in 51 s, f = 258.384. Structure annealed in 51 s, f = 125.496. Structure annealed in 50 s, f = 254.766. Structure annealed in 50 s, f = 141.032. Structure annealed in 51 s, f = 256.218. Structure annealed in 51 s, f = 151.630. Structure annealed in 67 s, f = 113.462. Structure annealed in 68 s, f = 233.051. Structure annealed in 50 s, f = 196.553. Structure annealed in 49 s, f = 157.409. Structure annealed in 51 s, f = 292.285. Structure annealed in 50 s, f = 123.915. 100 structures finished in 923 s (9 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 1 105.86 30 111.8 2.02 45 41.7 0.65 45 657.6 32.54 2 106.08 25 116.9 1.73 39 41.6 0.70 42 714.0 42.37 3 106.69 31 108.2 2.37 35 40.0 0.76 51 717.0 42.42 4 110.56 26 106.8 1.85 61 46.9 0.61 59 837.7 43.24 5 113.46 24 115.4 1.94 58 46.9 0.78 44 675.8 45.76 6 115.05 28 109.3 2.22 70 54.8 0.75 57 846.7 35.76 7 115.89 24 117.8 1.59 47 44.3 0.56 51 897.7 62.94 8 117.50 29 121.5 1.88 57 46.8 0.65 46 753.1 49.72 9 120.73 24 111.3 2.49 51 46.6 0.66 48 819.7 49.52 10 123.91 31 128.9 1.63 53 50.9 0.62 51 766.9 38.30 11 125.00 27 127.0 1.92 76 52.3 0.80 58 902.2 38.92 12 125.50 30 124.9 2.00 47 46.4 0.88 58 883.5 44.36 13 126.36 34 124.7 1.86 61 47.6 0.75 49 785.9 40.44 14 126.39 26 115.2 2.36 42 41.5 0.62 68 1010.3 54.83 15 134.74 30 134.7 1.92 73 59.3 0.72 51 765.8 43.19 16 141.03 23 124.9 2.02 62 51.4 0.61 63 1130.2 70.76 17 142.08 34 129.2 2.16 69 53.9 0.74 61 963.6 81.65 18 144.17 35 134.8 1.82 61 49.3 0.61 61 919.0 66.74 19 144.66 31 122.9 2.08 67 47.0 0.83 64 1125.4 43.31 20 144.87 39 129.2 2.24 68 59.8 0.95 61 932.1 39.07 Ave 124.53 29 120.8 2.01 57 48.5 0.71 54 855.2 48.29 +/- 13.14 4 8.5 0.24 12 5.4 0.10 7 130.8 12.50 Min 105.86 23 106.8 1.59 35 40.0 0.56 42 657.6 32.54 Max 144.87 39 134.8 2.49 76 59.8 0.95 68 1130.2 81.65 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, 1664 upper limits, 3981 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 : 682 with multiple volume contributions : 283 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 124 with assignment : 979 with unique assignment : 771 with multiple assignment : 208 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 : 850 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 3.0 HN ALA 34 2.6 HN ASP- 44 4.0 HA PHE 45 4.0 HN ALA 61 2.8 HN ASP- 62 4.2 HN LYS+ 74 4.0 HN LEU 80 3.4 HN LYS+ 102 6.0 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 : 1798 with multiple volume contributions : 409 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 172 with assignment : 2528 with unique assignment : 2105 with multiple assignment : 423 with reference assignment : 1605 with identical reference assignment : 1395 with compatible reference assignment : 207 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 923 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 3.0 HA ALA 20 3.0 HA HIS 22 3.0 HA ASN 28 2.8 QD2 LEU 40 3.6 QG2 VAL 41 4.0 QG1 ILE 56 2.9 HA ALA 61 3.0 HG LEU 67 3.0 QB ALA 84 4.5 QG2 ILE 89 2.9 HG3 MET 96 2.7 QD1 LEU 104 2.6 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 : 123 with multiple volume contributions : 80 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 32 with assignment : 212 with unique assignment : 147 with multiple assignment : 65 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 : 180 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.2 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1353 of 4911 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.13E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3220 of 4911 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.55E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 338 of 4911 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.05E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4911 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1307 of 4798 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.51E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 811 upper limits added, 0/1 at lower/upper bound, average 3.87 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 811 upper limits, 999 assignments. - candid: caltab Distance constraints: -2.99 A: 28 3.5% 3.00-3.99 A: 450 55.5% 4.00-4.99 A: 330 40.7% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 811 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3161 of 4798 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.88E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1980 upper limits added, 83/20 at lower/upper bound, average 3.40 A. - candid: write upl c13no_edit-cycle3.upl Distance constraint file "c13no_edit-cycle3.upl" written, 1980 upper limits, 2303 assignments. - candid: caltab Distance constraints: -2.99 A: 476 24.0% 3.00-3.99 A: 1266 63.9% 4.00-4.99 A: 206 10.4% 5.00-5.99 A: 32 1.6% 6.00- A: 0 0.0% All: 1980 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 330 of 4798 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.20E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 174 upper limits added, 0/38 at lower/upper bound, average 5.02 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 174 upper limits, 260 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 5 2.9% 4.00-4.99 A: 69 39.7% 5.00-5.99 A: 100 57.5% 6.00- A: 0 0.0% All: 174 100.0% - candid: distance delete 260 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 811 upper limits, 999 assignments. - candid: read upl c13no_edit-cycle3.upl append Distance constraint file "c13no_edit-cycle3.upl" read, 1980 upper limits, 2303 assignments. - candid: distance unique 813 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 174 upper limits, 260 assignments. - candid: distance unique 41 duplicate distance constraints deleted. - candid: distance multiple 598 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1513 upper limits, 2005 assignments. - candid: caltab Distance constraints: -2.99 A: 189 12.5% 3.00-3.99 A: 875 57.8% 4.00-4.99 A: 360 23.8% 5.00-5.99 A: 89 5.9% 6.00- A: 0 0.0% All: 1513 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, 1513 upper limits, 2005 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 23982). Structure annealed in 40 s, f = 148.449. Structure annealed in 41 s, f = 142.989. Structure annealed in 41 s, f = 149.270. Structure annealed in 41 s, f = 124.991. Structure annealed in 41 s, f = 118.647. Structure annealed in 41 s, f = 121.484. Structure annealed in 41 s, f = 119.673. Structure annealed in 41 s, f = 131.991. Structure annealed in 40 s, f = 162.579. Structure annealed in 41 s, f = 139.111. Structure annealed in 43 s, f = 493.606. Structure annealed in 44 s, f = 577.763. Structure annealed in 41 s, f = 148.469. Structure annealed in 41 s, f = 158.064. Structure annealed in 41 s, f = 159.231. Structure annealed in 41 s, f = 117.232. Structure annealed in 41 s, f = 155.454. Structure annealed in 42 s, f = 131.473. Structure annealed in 41 s, f = 149.150. Structure annealed in 41 s, f = 126.635. Structure annealed in 41 s, f = 179.652. Structure annealed in 42 s, f = 165.664. Structure annealed in 41 s, f = 122.005. Structure annealed in 41 s, f = 123.659. Structure annealed in 46 s, f = 163.208. Structure annealed in 40 s, f = 121.565. Structure annealed in 41 s, f = 148.743. Structure annealed in 48 s, f = 493.890. Structure annealed in 41 s, f = 141.306. Structure annealed in 42 s, f = 127.031. Structure annealed in 41 s, f = 131.412. Structure annealed in 43 s, f = 519.670. Structure annealed in 41 s, f = 120.406. Structure annealed in 53 s, f = 486.002. Structure annealed in 42 s, f = 119.846. Structure annealed in 52 s, f = 131.776. Structure annealed in 40 s, f = 138.580. Structure annealed in 41 s, f = 150.605. Structure annealed in 42 s, f = 211.683. Structure annealed in 41 s, f = 151.359. Structure annealed in 53 s, f = 129.172. Structure annealed in 54 s, f = 121.061. Structure annealed in 41 s, f = 156.905. Structure annealed in 41 s, f = 154.066. Structure annealed in 41 s, f = 119.872. Structure annealed in 41 s, f = 136.022. Structure annealed in 55 s, f = 133.652. Structure annealed in 55 s, f = 146.660. Structure annealed in 40 s, f = 120.765. Structure annealed in 41 s, f = 118.118. Structure annealed in 41 s, f = 150.388. Structure annealed in 41 s, f = 117.399. Structure annealed in 42 s, f = 457.260. Structure annealed in 56 s, f = 131.703. Structure annealed in 41 s, f = 137.643. Structure annealed in 57 s, f = 117.848. Structure annealed in 41 s, f = 135.585. Structure annealed in 42 s, f = 139.521. Structure annealed in 40 s, f = 130.306. Structure annealed in 41 s, f = 118.959. Structure annealed in 41 s, f = 127.937. Structure annealed in 42 s, f = 135.725. Structure annealed in 56 s, f = 137.530. Structure annealed in 56 s, f = 136.621. Structure annealed in 40 s, f = 123.680. Structure annealed in 41 s, f = 136.405. Structure annealed in 42 s, f = 124.354. Structure annealed in 42 s, f = 144.101. Structure annealed in 56 s, f = 140.125. Structure annealed in 57 s, f = 148.063. Structure annealed in 40 s, f = 114.619. Structure annealed in 41 s, f = 129.879. Structure annealed in 42 s, f = 125.008. Structure annealed in 42 s, f = 150.829. Structure annealed in 40 s, f = 126.143. Structure annealed in 41 s, f = 161.576. Structure annealed in 55 s, f = 141.106. Structure annealed in 41 s, f = 133.630. Structure annealed in 42 s, f = 138.702. Structure annealed in 57 s, f = 124.888. Structure annealed in 40 s, f = 124.243. Structure annealed in 41 s, f = 167.427. Structure annealed in 42 s, f = 203.663. Structure annealed in 42 s, f = 152.482. Structure annealed in 56 s, f = 153.753. Structure annealed in 57 s, f = 138.241. Structure annealed in 40 s, f = 157.492. Structure annealed in 41 s, f = 122.236. Structure annealed in 43 s, f = 564.418. Structure annealed in 42 s, f = 133.513. Structure annealed in 57 s, f = 128.005. Structure annealed in 40 s, f = 129.446. Structure annealed in 41 s, f = 140.483. Structure annealed in 59 s, f = 517.120. Structure annealed in 42 s, f = 164.786. Structure annealed in 41 s, f = 113.101. Structure annealed in 41 s, f = 124.034. Structure annealed in 39 s, f = 157.727. Structure annealed in 33 s, f = 111.358. Structure annealed in 36 s, f = 130.641. 100 structures finished in 745 s (7 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 1 111.36 55 118.9 2.26 58 46.9 0.64 53 760.1 31.15 2 113.10 63 120.8 2.42 40 40.9 0.66 51 738.0 32.72 3 114.62 60 121.1 2.52 47 43.5 0.72 49 712.1 30.02 4 117.23 61 121.5 2.24 66 51.3 0.83 55 809.1 35.48 5 117.40 64 122.9 2.45 52 46.5 0.67 49 717.2 41.46 6 117.85 62 126.1 2.12 61 49.5 0.56 63 785.7 33.58 7 118.12 60 122.0 2.62 57 44.7 0.60 52 771.7 40.31 8 118.65 62 126.9 2.29 53 46.0 0.65 38 682.7 41.64 9 118.96 61 125.4 2.88 56 45.0 0.64 52 753.1 41.23 10 119.67 60 121.4 2.75 55 49.0 0.74 61 782.2 39.61 11 119.85 69 123.9 2.55 58 47.4 0.66 59 737.3 31.00 12 119.87 62 124.3 2.55 70 48.9 0.69 52 758.0 40.26 13 120.41 67 127.7 2.46 42 45.9 0.77 54 772.5 41.05 14 120.77 73 130.8 2.42 51 44.7 0.64 52 717.8 33.14 15 121.06 65 124.6 2.97 53 42.9 0.65 50 730.9 37.88 16 121.48 59 124.1 2.79 63 50.7 0.83 56 783.1 35.47 17 121.56 64 125.6 2.35 59 48.5 0.69 46 777.6 40.78 18 122.01 59 123.6 2.28 62 46.3 0.71 54 802.2 39.58 19 122.24 70 131.1 2.02 59 48.5 0.72 49 758.9 39.72 20 123.66 68 129.2 2.31 68 51.3 0.59 60 831.4 37.47 Ave 118.99 63 124.6 2.46 57 46.9 0.68 53 759.1 37.18 +/- 3.05 4 3.3 0.24 8 2.8 0.07 5 35.6 3.88 Min 111.36 55 118.9 2.02 40 40.9 0.56 38 682.7 30.02 Max 123.66 73 131.1 2.97 70 51.3 0.83 63 831.4 41.64 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, 1513 upper limits, 2005 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 : 727 with multiple volume contributions : 238 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 128 with assignment : 975 with unique assignment : 799 with multiple assignment : 176 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 : 846 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 4.0 HN ILE 56 2.6 HN ALA 61 2.9 HN ASP- 62 4.0 HN LEU 73 3.0 HN LYS+ 74 3.0 HN LEU 80 3.2 HA MET 92 3.1 HN MET 96 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 : 1870 with multiple volume contributions : 337 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 183 with assignment : 2517 with unique assignment : 2167 with multiple assignment : 350 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 : 912 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.8 HA ALA 20 3.0 HA HIS 22 3.0 HA ASN 28 2.8 QD2 LEU 40 4.9 QG2 VAL 41 3.0 QG1 ILE 56 2.9 HA ALA 61 3.0 HB2 PHE 72 3.0 HA THR 77 3.0 QB ALA 84 4.6 QG2 ILE 89 2.9 HG3 MET 96 2.9 QD1 LEU 104 3.0 QG2 VAL 107 4.0 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 : 136 with multiple volume contributions : 67 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 31 with assignment : 213 with unique assignment : 159 with multiple assignment : 54 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 : 181 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, 1309 of 4738 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, 3123 of 4738 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.97E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 306 of 4738 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4738 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1261 of 4630 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.62E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 791 upper limits added, 0/1 at lower/upper bound, average 3.80 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 791 upper limits, 933 assignments. - candid: caltab Distance constraints: -2.99 A: 43 5.4% 3.00-3.99 A: 455 57.5% 4.00-4.99 A: 291 36.8% 5.00-5.99 A: 2 0.3% 6.00- A: 0 0.0% All: 791 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3071 of 4630 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.35E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1930 upper limits added, 114/15 at lower/upper bound, average 3.29 A. - candid: write upl c13no_edit-cycle4.upl Distance constraint file "c13no_edit-cycle4.upl" written, 1930 upper limits, 2163 assignments. - candid: caltab Distance constraints: -2.99 A: 601 31.1% 3.00-3.99 A: 1183 61.3% 4.00-4.99 A: 121 6.3% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 1930 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 298 of 4630 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.69E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 160 upper limits added, 0/0 at lower/upper bound, average 4.14 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 160 upper limits, 214 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 57 35.6% 4.00-4.99 A: 101 63.1% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 160 100.0% - candid: distance delete 214 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 791 upper limits, 933 assignments. - candid: read upl c13no_edit-cycle4.upl append Distance constraint file "c13no_edit-cycle4.upl" read, 1930 upper limits, 2163 assignments. - candid: distance unique 836 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 160 upper limits, 214 assignments. - candid: distance unique 44 duplicate distance constraints deleted. - candid: distance multiple 561 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1440 upper limits, 1764 assignments. - candid: caltab Distance constraints: -2.99 A: 266 18.5% 3.00-3.99 A: 846 58.8% 4.00-4.99 A: 321 22.3% 5.00-5.99 A: 7 0.5% 6.00- A: 0 0.0% All: 1440 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, 1440 upper limits, 1764 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 23982). Structure annealed in 38 s, f = 66.1125. Structure annealed in 39 s, f = 56.8861. Structure annealed in 39 s, f = 39.3299. Structure annealed in 39 s, f = 67.9661. Structure annealed in 39 s, f = 42.8472. Structure annealed in 39 s, f = 67.7119. Structure annealed in 39 s, f = 41.4709. Structure annealed in 39 s, f = 40.0720. Structure annealed in 38 s, f = 40.7437. Structure annealed in 39 s, f = 43.8675. Structure annealed in 39 s, f = 42.7847. Structure annealed in 39 s, f = 39.8462. Structure annealed in 38 s, f = 37.2336. Structure annealed in 38 s, f = 42.6128. Structure annealed in 39 s, f = 50.2506. Structure annealed in 41 s, f = 375.676. Structure annealed in 39 s, f = 39.4760. Structure annealed in 39 s, f = 43.1668. Structure annealed in 39 s, f = 43.1646. Structure annealed in 38 s, f = 41.9822. Structure annealed in 39 s, f = 40.0063. Structure annealed in 39 s, f = 45.5545. Structure annealed in 39 s, f = 43.6985. Structure annealed in 40 s, f = 41.0707. Structure annealed in 38 s, f = 67.4290. Structure annealed in 45 s, f = 44.7563. Structure annealed in 38 s, f = 64.2144. Structure annealed in 39 s, f = 69.1691. Structure annealed in 39 s, f = 42.5077. Structure annealed in 45 s, f = 41.2752. Structure annealed in 38 s, f = 38.9375. Structure annealed in 38 s, f = 71.6703. Structure annealed in 39 s, f = 45.2514. Structure annealed in 39 s, f = 40.3759. Structure annealed in 48 s, f = 44.1374. Structure annealed in 50 s, f = 67.4628. Structure annealed in 39 s, f = 42.1828. Structure annealed in 38 s, f = 46.8441. Structure annealed in 39 s, f = 44.0107. Structure annealed in 39 s, f = 38.0536. Structure annealed in 51 s, f = 38.6711. Structure annealed in 52 s, f = 88.5759. Structure annealed in 39 s, f = 71.2294. Structure annealed in 41 s, f = 432.524. Structure annealed in 39 s, f = 38.7454. Structure annealed in 39 s, f = 48.9569. Structure annealed in 53 s, f = 39.5782. Structure annealed in 53 s, f = 41.2184. Structure annealed in 38 s, f = 74.4926. Structure annealed in 39 s, f = 38.8540. Structure annealed in 39 s, f = 69.6572. Structure annealed in 39 s, f = 52.5086. Structure annealed in 38 s, f = 42.2841. Structure annealed in 38 s, f = 46.8911. Structure annealed in 52 s, f = 44.4830. Structure annealed in 39 s, f = 46.4668. Structure annealed in 39 s, f = 72.6963. Structure annealed in 54 s, f = 43.0540. Structure annealed in 38 s, f = 63.9568. Structure annealed in 39 s, f = 39.7991. Structure annealed in 39 s, f = 38.2248. Structure annealed in 39 s, f = 40.3373. Structure annealed in 52 s, f = 40.3580. Structure annealed in 53 s, f = 48.6236. Structure annealed in 38 s, f = 51.8160. Structure annealed in 38 s, f = 44.3843. Structure annealed in 40 s, f = 39.9317. Structure annealed in 39 s, f = 40.7218. Structure annealed in 53 s, f = 46.3857. Structure annealed in 38 s, f = 41.8827. Structure annealed in 38 s, f = 43.8101. Structure annealed in 53 s, f = 41.8230. Structure annealed in 39 s, f = 42.4658. Structure annealed in 39 s, f = 44.1267. Structure annealed in 38 s, f = 64.6296. Structure annealed in 39 s, f = 46.9890. Structure annealed in 39 s, f = 44.8350. Structure annealed in 53 s, f = 41.4734. Structure annealed in 39 s, f = 43.2436. Structure annealed in 53 s, f = 47.0737. Structure annealed in 38 s, f = 47.6669. Structure annealed in 38 s, f = 38.7320. Structure annealed in 39 s, f = 42.5486. Structure annealed in 41 s, f = 424.773. Structure annealed in 53 s, f = 45.6472. Structure annealed in 54 s, f = 39.3483. Structure annealed in 38 s, f = 40.5973. Structure annealed in 38 s, f = 43.2343. Structure annealed in 39 s, f = 35.8876. Structure annealed in 40 s, f = 43.1355. Structure annealed in 38 s, f = 38.9448. Structure annealed in 53 s, f = 57.1264. Structure annealed in 38 s, f = 63.3336. Structure annealed in 39 s, f = 52.5278. Structure annealed in 54 s, f = 49.7267. Structure annealed in 39 s, f = 42.0679. Structure annealed in 38 s, f = 45.7549. Structure annealed in 38 s, f = 46.5886. Structure annealed in 32 s, f = 50.5338. Structure annealed in 37 s, f = 66.2579. 100 structures finished in 705 s (7 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 35.89 70 61.9 1.05 12 23.5 0.50 22 404.2 38.30 2 37.23 70 66.1 1.07 15 22.7 0.52 27 424.0 34.20 3 38.05 72 65.2 1.21 12 22.3 0.50 25 424.0 38.58 4 38.22 80 66.5 1.00 17 24.3 0.45 23 425.7 31.41 5 38.67 76 66.2 1.11 14 24.4 0.51 22 426.9 39.32 6 38.73 71 64.9 1.11 17 23.8 0.50 27 456.7 39.47 7 38.75 75 70.0 1.09 13 23.4 0.58 23 421.5 33.82 8 38.85 72 67.3 1.03 16 23.5 0.45 25 434.0 33.00 9 38.94 70 65.1 1.07 16 25.5 0.51 26 429.6 35.83 10 38.94 86 68.6 1.07 17 24.1 0.50 30 436.2 37.58 11 39.33 89 69.5 0.96 15 25.8 0.46 27 403.7 32.07 12 39.35 80 66.4 1.13 17 26.4 0.64 28 453.6 39.22 13 39.48 79 68.6 1.26 18 22.4 0.52 22 428.0 38.28 14 39.58 86 66.9 1.19 14 24.5 0.51 25 440.3 33.75 15 39.80 81 70.0 1.13 12 23.2 0.64 25 427.7 32.86 16 39.85 85 69.6 1.00 14 24.7 0.43 28 439.8 38.29 17 39.93 77 69.3 1.22 13 22.6 0.47 27 435.7 36.42 18 40.01 90 73.1 1.00 11 22.4 0.51 25 404.2 33.84 19 40.07 86 71.0 1.07 11 23.9 0.49 25 417.5 33.59 20 40.34 78 67.8 0.96 16 24.1 0.59 26 434.3 38.75 Ave 39.00 79 67.7 1.09 15 23.9 0.51 25 428.4 35.93 +/- 1.04 6 2.5 0.08 2 1.1 0.06 2 13.9 2.69 Min 35.89 70 61.9 0.96 11 22.3 0.43 22 403.7 31.41 Max 40.34 90 73.1 1.26 18 26.4 0.64 30 456.7 39.47 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, 1440 upper limits, 1764 assignments. - candid:loadlists: read prot at3g51030_unfold.prot unknown=warn Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts. - candid:loadlists: read peaks n15no.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 : 128 with assignment : 975 with unique assignment : 836 with multiple assignment : 139 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 : 846 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 3.0 HN ALA 34 2.8 HN SER 37 2.5 HN ASP- 44 4.0 HA PHE 45 4.0 HN ILE 56 2.5 HN ALA 61 2.9 HN ASP- 62 2.9 HN LEU 73 3.0 HN LYS+ 74 3.0 HN LEU 80 3.1 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 : 1918 with multiple volume contributions : 289 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 178 with assignment : 2522 with unique assignment : 2203 with multiple assignment : 319 with reference assignment : 1605 with identical reference assignment : 1398 with compatible reference assignment : 203 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 917 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.6 HA ALA 20 3.0 HA HIS 22 3.0 QD2 LEU 40 5.0 QG2 VAL 41 3.0 QG1 ILE 56 3.0 HA ALA 61 3.0 QG1 VAL 83 3.0 QB ALA 84 4.2 HB ILE 89 2.7 QG2 ILE 89 2.7 HG3 MET 96 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 : 142 with multiple volume contributions : 61 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 34 with assignment : 210 with unique assignment : 163 with multiple assignment : 47 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, 1261 of 4632 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3077 of 4632 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.84E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 294 of 4632 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4632 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1234 of 4553 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.46E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 790 upper limits added, 0/1 at lower/upper bound, average 3.86 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 790 upper limits, 905 assignments. - candid: caltab Distance constraints: -2.99 A: 28 3.5% 3.00-3.99 A: 441 55.8% 4.00-4.99 A: 318 40.3% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 790 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3035 of 4553 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.73E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1931 upper limits added, 85/18 at lower/upper bound, average 3.37 A. - candid: write upl c13no_edit-cycle5.upl Distance constraint file "c13no_edit-cycle5.upl" written, 1931 upper limits, 2128 assignments. - candid: caltab Distance constraints: -2.99 A: 507 26.3% 3.00-3.99 A: 1220 63.2% 4.00-4.99 A: 177 9.2% 5.00-5.99 A: 27 1.4% 6.00- A: 0 0.0% All: 1931 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 284 of 4553 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.51E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 162 upper limits added, 0/0 at lower/upper bound, average 4.12 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 162 upper limits, 202 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 59 36.4% 4.00-4.99 A: 101 62.3% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 162 100.0% - candid: distance delete 202 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 790 upper limits, 905 assignments. - candid: read upl c13no_edit-cycle5.upl append Distance constraint file "c13no_edit-cycle5.upl" read, 1931 upper limits, 2128 assignments. - candid: distance unique 843 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 162 upper limits, 202 assignments. - candid: distance unique 50 duplicate distance constraints deleted. - candid: distance multiple 587 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1403 upper limits, 1651 assignments. - candid: caltab Distance constraints: -2.99 A: 204 14.5% 3.00-3.99 A: 825 58.8% 4.00-4.99 A: 365 26.0% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1403 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, 1403 upper limits, 1651 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 23982). Structure annealed in 38 s, f = 22.7676. Structure annealed in 38 s, f = 45.3214. Structure annealed in 38 s, f = 28.7682. Structure annealed in 38 s, f = 30.9297. Structure annealed in 38 s, f = 27.5813. Structure annealed in 38 s, f = 29.8316. Structure annealed in 40 s, f = 414.275. Structure annealed in 38 s, f = 42.1136. Structure annealed in 38 s, f = 23.3502. Structure annealed in 39 s, f = 75.1512. Structure annealed in 38 s, f = 19.1745. Structure annealed in 38 s, f = 70.3609. Structure annealed in 38 s, f = 27.3834. Structure annealed in 38 s, f = 23.3320. Structure annealed in 37 s, f = 22.1336. Structure annealed in 38 s, f = 22.3204. Structure annealed in 38 s, f = 25.5590. Structure annealed in 38 s, f = 37.5635. Structure annealed in 39 s, f = 469.932. Structure annealed in 39 s, f = 28.0712. Structure annealed in 38 s, f = 27.1637. Structure annealed in 38 s, f = 32.5661. Structure annealed in 39 s, f = 29.1526. Structure annealed in 40 s, f = 24.2094. Structure annealed in 37 s, f = 29.3985. Structure annealed in 37 s, f = 21.4983. Structure annealed in 45 s, f = 24.5380. Structure annealed in 38 s, f = 22.9264. Structure annealed in 39 s, f = 50.8394. Structure annealed in 46 s, f = 54.8246. Structure annealed in 37 s, f = 58.9088. Structure annealed in 37 s, f = 23.0459. Structure annealed in 38 s, f = 26.6080. Structure annealed in 39 s, f = 34.6306. Structure annealed in 48 s, f = 28.3679. Structure annealed in 49 s, f = 27.9578. Structure annealed in 38 s, f = 23.3726. Structure annealed in 38 s, f = 25.7113. Structure annealed in 38 s, f = 19.9162. Structure annealed in 38 s, f = 25.4225. Structure annealed in 50 s, f = 25.7972. Structure annealed in 51 s, f = 47.4696. Structure annealed in 38 s, f = 25.8322. Structure annealed in 37 s, f = 21.5258. Structure annealed in 38 s, f = 29.0983. Structure annealed in 39 s, f = 29.0699. Structure annealed in 52 s, f = 25.6969. Structure annealed in 53 s, f = 40.9479. Structure annealed in 37 s, f = 26.5259. Structure annealed in 38 s, f = 28.8355. Structure annealed in 38 s, f = 22.1952. Structure annealed in 38 s, f = 22.5584. Structure annealed in 37 s, f = 24.5302. Structure annealed in 38 s, f = 26.4199. Structure annealed in 38 s, f = 24.2147. Structure annealed in 38 s, f = 26.9040. Structure annealed in 52 s, f = 29.4562. Structure annealed in 53 s, f = 58.9569. Structure annealed in 38 s, f = 21.8761. Structure annealed in 38 s, f = 27.8230. Structure annealed in 41 s, f = 473.763. Structure annealed in 39 s, f = 23.3215. Structure annealed in 52 s, f = 23.4138. Structure annealed in 53 s, f = 23.3256. Structure annealed in 37 s, f = 25.6013. Structure annealed in 37 s, f = 24.2308. Structure annealed in 38 s, f = 21.5655. Structure annealed in 39 s, f = 26.1017. Structure annealed in 53 s, f = 41.0158. Structure annealed in 37 s, f = 22.8792. Structure annealed in 38 s, f = 33.4729. Structure annealed in 53 s, f = 25.9273. Structure annealed in 39 s, f = 21.8175. Structure annealed in 38 s, f = 31.4847. Structure annealed in 37 s, f = 26.5249. Structure annealed in 38 s, f = 31.3800. Structure annealed in 38 s, f = 26.5047. Structure annealed in 39 s, f = 35.1166. Structure annealed in 53 s, f = 24.2845. Structure annealed in 53 s, f = 27.5720. Structure annealed in 37 s, f = 28.8561. Structure annealed in 38 s, f = 36.4124. Structure annealed in 38 s, f = 24.8254. Structure annealed in 39 s, f = 31.8349. Structure annealed in 52 s, f = 26.8840. Structure annealed in 37 s, f = 45.6656. Structure annealed in 53 s, f = 23.6641. Structure annealed in 37 s, f = 39.4306. Structure annealed in 38 s, f = 28.2921. Structure annealed in 39 s, f = 26.3421. Structure annealed in 38 s, f = 25.5619. Structure annealed in 38 s, f = 22.0699. Structure annealed in 53 s, f = 23.1053. Structure annealed in 38 s, f = 37.6645. Structure annealed in 39 s, f = 26.2129. Structure annealed in 53 s, f = 59.2656. Structure annealed in 37 s, f = 49.0738. Structure annealed in 37 s, f = 25.2512. Structure annealed in 38 s, f = 26.1819. Structure annealed in 38 s, f = 33.5245. 100 structures finished in 696 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 19.17 158 42.4 0.62 11 16.6 0.38 20 329.3 30.77 2 19.92 154 39.8 0.56 11 18.6 0.40 18 332.7 36.29 3 21.50 162 43.8 0.76 11 18.7 0.35 21 347.3 31.44 4 21.53 155 43.4 0.73 11 18.5 0.48 16 330.2 32.13 5 21.57 157 42.5 1.03 11 18.9 0.40 15 338.9 29.93 6 21.82 145 41.9 1.22 10 18.1 0.39 18 333.9 35.87 7 21.88 159 43.5 0.72 11 20.1 0.38 19 357.2 29.26 8 22.07 164 43.0 0.88 10 19.5 0.38 16 346.1 35.72 9 22.13 154 42.4 1.08 10 16.3 0.35 12 322.5 37.29 10 22.20 153 42.2 1.23 9 18.5 0.50 18 327.6 37.37 11 22.32 157 41.6 0.99 14 18.8 0.38 17 342.1 38.44 12 22.56 150 43.7 0.76 11 19.8 0.42 18 346.0 30.52 13 22.77 167 45.3 0.83 9 20.8 0.31 16 334.5 36.78 14 22.88 156 42.2 1.07 12 19.1 0.43 12 344.5 37.64 15 22.93 150 43.5 0.99 12 20.2 0.44 19 355.1 29.13 16 23.05 172 48.0 0.99 9 19.7 0.31 24 363.5 29.21 17 23.10 170 44.9 0.82 15 20.7 0.43 20 338.4 36.43 18 23.32 172 45.1 0.78 12 20.6 0.39 23 372.6 36.68 19 23.33 161 44.2 0.70 13 20.8 0.40 24 363.9 36.21 20 23.33 158 44.7 0.61 14 19.6 0.43 26 359.7 36.59 Ave 22.17 159 43.4 0.87 11 19.2 0.40 19 344.3 34.18 +/- 1.07 7 1.7 0.19 2 1.2 0.05 4 13.6 3.29 Min 19.17 145 39.8 0.56 9 16.3 0.31 12 322.5 29.13 Max 23.33 172 48.0 1.23 15 20.8 0.50 26 372.6 38.44 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, 1403 upper limits, 1651 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 : 819 with multiple volume contributions : 146 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 130 with assignment : 973 with unique assignment : 870 with multiple assignment : 103 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 2.8 HN ASP- 44 3.9 HA PHE 45 4.0 HN THR 46 2.9 HN ALA 61 2.9 HN ASP- 62 3.8 HN LEU 73 3.0 HN LYS+ 74 2.9 HN LEU 80 3.1 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 : 1979 with multiple volume contributions : 228 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 180 with assignment : 2520 with unique assignment : 2256 with multiple assignment : 264 with reference assignment : 1605 with identical reference assignment : 1425 with compatible reference assignment : 176 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 915 Atoms with eliminated volume contribution > 2.5: HA ALA 20 3.0 HA HIS 22 2.9 QD2 LEU 40 5.0 QG2 VAL 41 3.9 QG1 ILE 56 2.9 HA ALA 61 2.9 HA THR 77 3.0 QG1 VAL 83 3.0 QB ALA 84 4.1 HB ILE 89 2.6 QG2 ILE 89 2.7 HG3 MET 96 2.9 QG2 VAL 107 3.9 QE LYS+ 112 3.0 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 3.0 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1214 of 4504 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.52E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3011 of 4504 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 279 of 4504 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.94E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4504 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1206 of 4467 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 799 upper limits added, 0/1 at lower/upper bound, average 4.12 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 799 upper limits, 886 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 350 43.8% 4.00-4.99 A: 385 48.2% 5.00-5.99 A: 51 6.4% 6.00- A: 0 0.0% All: 799 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2989 of 4467 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.29E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1956 upper limits added, 41/24 at lower/upper bound, average 3.62 A. - candid: write upl c13no_edit-cycle6.upl Distance constraint file "c13no_edit-cycle6.upl" written, 1956 upper limits, 2107 assignments. - candid: caltab Distance constraints: -2.99 A: 283 14.5% 3.00-3.99 A: 1172 59.9% 4.00-4.99 A: 450 23.0% 5.00-5.99 A: 51 2.6% 6.00- A: 0 0.0% All: 1956 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 272 of 4467 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 163 upper limits added, 0/0 at lower/upper bound, average 4.49 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 163 upper limits, 191 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 22 13.5% 4.00-4.99 A: 122 74.8% 5.00-5.99 A: 19 11.7% 6.00- A: 0 0.0% All: 163 100.0% - candid: distance delete 191 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 799 upper limits, 886 assignments. - candid: read upl c13no_edit-cycle6.upl append Distance constraint file "c13no_edit-cycle6.upl" read, 1956 upper limits, 2107 assignments. - candid: distance unique 888 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 163 upper limits, 191 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, 1316 upper limits, 1498 assignments. - candid: caltab Distance constraints: -2.99 A: 75 5.7% 3.00-3.99 A: 655 49.8% 4.00-4.99 A: 510 38.8% 5.00-5.99 A: 76 5.8% 6.00- A: 0 0.0% All: 1316 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, 1316 upper limits, 1498 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 23982). Structure annealed in 36 s, f = 24.1049. Structure annealed in 37 s, f = 34.5070. Structure annealed in 37 s, f = 26.4636. Structure annealed in 37 s, f = 15.8164. Structure annealed in 37 s, f = 18.5887. Structure annealed in 37 s, f = 18.3007. Structure annealed in 37 s, f = 39.8046. Structure annealed in 37 s, f = 16.9691. Structure annealed in 36 s, f = 27.8923. Structure annealed in 37 s, f = 17.3592. Structure annealed in 36 s, f = 15.7508. Structure annealed in 37 s, f = 17.6282. Structure annealed in 37 s, f = 20.1551. Structure annealed in 37 s, f = 15.3364. Structure annealed in 36 s, f = 16.4487. Structure annealed in 37 s, f = 15.9826. Structure annealed in 37 s, f = 14.8874. Structure annealed in 37 s, f = 16.8495. Structure annealed in 39 s, f = 349.972. Structure annealed in 37 s, f = 14.6250. Structure annealed in 37 s, f = 16.5590. Structure annealed in 37 s, f = 13.8387. Structure annealed in 37 s, f = 24.8901. Structure annealed in 37 s, f = 17.4939. Structure annealed in 37 s, f = 37.5686. Structure annealed in 37 s, f = 20.1368. Structure annealed in 37 s, f = 17.8210. Structure annealed in 42 s, f = 13.4615. Structure annealed in 41 s, f = 36.4196. Structure annealed in 38 s, f = 19.7473. Structure annealed in 37 s, f = 17.1763. Structure annealed in 37 s, f = 13.9057. Structure annealed in 37 s, f = 15.4081. Structure annealed in 38 s, f = 17.2929. Structure annealed in 46 s, f = 26.8489. Structure annealed in 45 s, f = 18.0662. Structure annealed in 37 s, f = 47.7890. Structure annealed in 37 s, f = 11.1577. Structure annealed in 37 s, f = 22.5712. Structure annealed in 37 s, f = 13.7927. Structure annealed in 49 s, f = 22.1154. Structure annealed in 48 s, f = 14.1447. Structure annealed in 36 s, f = 20.1271. Structure annealed in 36 s, f = 16.1562. Structure annealed in 38 s, f = 49.8473. Structure annealed in 37 s, f = 22.6430. Structure annealed in 49 s, f = 37.9209. Structure annealed in 53 s, f = 290.500. Structure annealed in 36 s, f = 19.0602. Structure annealed in 36 s, f = 15.7706. Structure annealed in 37 s, f = 13.6718. Structure annealed in 38 s, f = 38.9292. Structure annealed in 36 s, f = 16.6585. Structure annealed in 36 s, f = 16.0951. Structure annealed in 51 s, f = 16.4304. Structure annealed in 37 s, f = 13.4209. Structure annealed in 51 s, f = 14.3466. Structure annealed in 38 s, f = 16.5396. Structure annealed in 36 s, f = 39.5423. Structure annealed in 37 s, f = 11.8935. Structure annealed in 37 s, f = 15.7789. Structure annealed in 39 s, f = 308.719. Structure annealed in 50 s, f = 17.2584. Structure annealed in 51 s, f = 18.0932. Structure annealed in 36 s, f = 14.8970. Structure annealed in 37 s, f = 13.0632. Structure annealed in 37 s, f = 23.4010. Structure annealed in 37 s, f = 16.5053. Structure annealed in 50 s, f = 22.9010. Structure annealed in 36 s, f = 17.5034. Structure annealed in 51 s, f = 16.4249. Structure annealed in 37 s, f = 16.0692. Structure annealed in 37 s, f = 15.4939. Structure annealed in 37 s, f = 15.6925. Structure annealed in 36 s, f = 21.7020. Structure annealed in 36 s, f = 11.4033. Structure annealed in 37 s, f = 14.0795. Structure annealed in 50 s, f = 15.7093. Structure annealed in 39 s, f = 330.374. Structure annealed in 52 s, f = 14.4972. Structure annealed in 37 s, f = 13.9172. Structure annealed in 38 s, f = 306.205. Structure annealed in 37 s, f = 24.8027. Structure annealed in 37 s, f = 16.9518. Structure annealed in 51 s, f = 47.4680. Structure annealed in 52 s, f = 17.3223. Structure annealed in 36 s, f = 12.8101. Structure annealed in 36 s, f = 21.9708. Structure annealed in 37 s, f = 15.6985. Structure annealed in 37 s, f = 15.1231. Structure annealed in 36 s, f = 12.9715. Structure annealed in 51 s, f = 14.3063. Structure annealed in 37 s, f = 13.3771. Structure annealed in 37 s, f = 34.6450. Structure annealed in 52 s, f = 19.5968. Structure annealed in 38 s, f = 32.7746. Structure annealed in 37 s, f = 16.2847. Structure annealed in 36 s, f = 19.2539. Structure annealed in 33 s, f = 360.050. Structure annealed in 33 s, f = 12.6301. 100 structures finished in 672 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 11.16 71 21.2 0.87 4 9.3 0.29 9 231.7 26.49 2 11.40 79 21.4 0.61 2 10.6 0.27 10 277.1 27.04 3 11.89 82 22.3 0.84 3 10.7 0.32 12 283.6 29.34 4 12.63 73 22.8 0.80 6 13.2 0.27 16 267.8 25.60 5 12.81 91 24.7 0.65 4 11.5 0.33 13 311.4 28.61 6 12.97 95 25.3 0.57 4 12.8 0.32 12 257.5 28.52 7 13.06 92 24.3 0.89 5 11.9 0.27 14 271.3 28.24 8 13.38 92 26.2 0.56 2 14.1 0.24 12 278.6 29.62 9 13.42 88 25.1 0.54 8 13.3 0.31 10 289.6 29.33 10 13.46 92 25.6 0.60 4 12.6 0.45 13 287.5 28.13 11 13.67 97 25.8 0.59 6 12.2 0.25 10 268.0 33.80 12 13.79 88 24.3 0.59 7 13.4 0.40 12 280.2 31.56 13 13.84 87 24.0 0.52 8 13.7 0.37 13 292.5 32.80 14 13.91 76 23.5 0.88 12 13.8 0.35 11 263.2 27.84 15 13.92 83 23.0 0.62 12 14.0 0.39 14 286.0 30.86 16 14.08 84 24.3 0.67 8 15.4 0.28 12 273.0 30.85 17 14.14 96 26.7 0.67 5 13.5 0.31 16 302.2 31.70 18 14.31 98 28.4 0.68 2 11.8 0.28 17 290.7 29.93 19 14.35 90 25.3 0.66 8 14.2 0.35 17 280.4 31.38 20 14.50 86 26.6 0.90 4 12.4 0.27 17 295.5 27.52 Ave 13.33 87 24.5 0.68 6 12.7 0.32 13 279.4 29.46 +/- 0.93 8 1.8 0.12 3 1.4 0.05 2 16.9 2.10 Min 11.16 71 21.2 0.52 2 9.3 0.24 9 231.7 25.60 Max 14.50 98 28.4 0.90 12 15.4 0.45 17 311.4 33.80 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, 1316 upper limits, 1498 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 : 955 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 1103 without assignment : 140 with assignment : 963 with unique assignment : 963 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 : 834 Atoms with eliminated volume contribution > 2.5: HN ASN 28 2.7 HN GLU- 29 3.0 HN ALA 34 2.9 HN ASP- 44 3.1 HA PHE 45 4.0 HN ALA 61 2.9 HN LEU 73 4.1 HN LYS+ 74 2.9 HN LEU 80 3.9 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 : 2201 with multiple volume contributions : 0 eliminated by violation filter : 6 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 : 1585 with compatible reference assignment : 0 with incompatible reference assignment : 20 with additional reference assignment : 0 with additional assignment : 909 Atoms with eliminated volume contribution > 2.5: HA ALA 20 3.0 HA HIS 22 2.7 HA ASN 28 2.6 QD2 LEU 40 5.2 QG2 VAL 41 2.6 QG2 ILE 56 2.6 QG1 ILE 56 2.9 HA ALA 61 2.8 QD1 LEU 73 3.0 HA THR 77 3.0 QB ALA 84 3.4 HB ILE 89 2.6 QG2 ILE 89 2.5 HG3 MET 96 2.8 QD1 LEU 104 2.6 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 : 202 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 244 without assignment : 38 with assignment : 206 with unique assignment : 206 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 : 174 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 2.6 QE PHE 95 2.9 - 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 2.81E+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 1.34E+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 6.90E+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 1.58E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 788 upper limits added, 0/2 at lower/upper bound, average 4.20 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: 307 39.0% 4.00-4.99 A: 394 50.0% 5.00-5.99 A: 74 9.4% 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, 2405 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 4.57E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1945 upper limits added, 39/27 at lower/upper bound, average 3.66 A. - candid: write upl c13no_edit-cycle7.upl Distance constraint file "c13no_edit-cycle7.upl" written, 1945 upper limits, 1945 assignments. - candid: caltab Distance constraints: -2.99 A: 265 13.6% 3.00-3.99 A: 1123 57.7% 4.00-4.99 A: 498 25.6% 5.00-5.99 A: 58 3.0% 6.00- A: 0 0.0% All: 1945 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, 190 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 1.20E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 158 upper limits added, 0/2 at lower/upper bound, average 4.56 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 158 upper limits, 158 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 21 13.3% 4.00-4.99 A: 106 67.1% 5.00-5.99 A: 31 19.6% 6.00- A: 0 0.0% All: 158 100.0% - candid: distance delete 158 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, 1945 upper limits, 1945 assignments. - candid: distance unique 965 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 158 upper limits, 158 assignments. - candid: distance unique 62 duplicate distance constraints deleted. - candid: distance multiple 639 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1225 upper limits, 1225 assignments. - candid: caltab Distance constraints: -2.99 A: 71 5.8% 3.00-3.99 A: 567 46.3% 4.00-4.99 A: 489 39.9% 5.00-5.99 A: 98 8.0% 6.00- A: 0 0.0% All: 1225 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, 1225 upper limits, 1225 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 23982). Structure annealed in 35 s, f = 13.4722. Structure annealed in 35 s, f = 14.4150. Structure annealed in 36 s, f = 10.7357. Structure annealed in 36 s, f = 13.0327. Structure annealed in 35 s, f = 12.2639. Structure annealed in 35 s, f = 13.3309. Structure annealed in 36 s, f = 23.9792. Structure annealed in 35 s, f = 9.59784. Structure annealed in 36 s, f = 17.0984. Structure annealed in 37 s, f = 239.911. Structure annealed in 36 s, f = 10.8274. Structure annealed in 36 s, f = 14.5386. Structure annealed in 35 s, f = 17.6809. Structure annealed in 36 s, f = 17.1335. Structure annealed in 34 s, f = 12.1520. Structure annealed in 36 s, f = 48.8088. Structure annealed in 36 s, f = 14.8272. Structure annealed in 35 s, f = 10.8263. Structure annealed in 36 s, f = 11.7410. Structure annealed in 35 s, f = 13.5825. Structure annealed in 37 s, f = 10.5377. Structure annealed in 36 s, f = 40.3125. Structure annealed in 37 s, f = 300.890. Structure annealed in 36 s, f = 12.0105. Structure annealed in 35 s, f = 12.1993. Structure annealed in 40 s, f = 13.1557. Structure annealed in 36 s, f = 12.7527. Structure annealed in 43 s, f = 292.718. Structure annealed in 35 s, f = 19.2821. Structure annealed in 36 s, f = 11.5059. Structure annealed in 35 s, f = 11.1966. Structure annealed in 36 s, f = 12.2271. Structure annealed in 35 s, f = 14.5491. Structure annealed in 44 s, f = 11.8345. Structure annealed in 36 s, f = 35.7014. Structure annealed in 45 s, f = 12.4489. Structure annealed in 35 s, f = 14.1876. Structure annealed in 35 s, f = 11.5365. Structure annealed in 36 s, f = 13.1805. Structure annealed in 36 s, f = 17.5651. Structure annealed in 46 s, f = 13.9828. Structure annealed in 48 s, f = 10.5581. Structure annealed in 35 s, f = 10.6784. Structure annealed in 36 s, f = 11.8073. Structure annealed in 36 s, f = 17.5314. Structure annealed in 36 s, f = 29.4695. Structure annealed in 48 s, f = 27.2923. Structure annealed in 48 s, f = 12.7628. Structure annealed in 35 s, f = 13.7941. Structure annealed in 36 s, f = 13.4100. Structure annealed in 36 s, f = 16.5460. Structure annealed in 36 s, f = 16.1296. Structure annealed in 35 s, f = 10.9542. Structure annealed in 48 s, f = 13.4420. Structure annealed in 35 s, f = 10.3607. Structure annealed in 36 s, f = 11.6030. Structure annealed in 36 s, f = 10.7173. Structure annealed in 49 s, f = 12.4820. Structure annealed in 35 s, f = 36.0867. Structure annealed in 36 s, f = 12.3853. Structure annealed in 35 s, f = 10.2888. Structure annealed in 36 s, f = 12.5391. Structure annealed in 49 s, f = 10.9943. Structure annealed in 50 s, f = 14.5774. Structure annealed in 35 s, f = 21.7087. Structure annealed in 36 s, f = 24.7672. Structure annealed in 35 s, f = 11.8341. Structure annealed in 36 s, f = 11.5806. Structure annealed in 49 s, f = 9.81090. Structure annealed in 36 s, f = 221.650. Structure annealed in 49 s, f = 10.9338. Structure annealed in 35 s, f = 12.3940. Structure annealed in 35 s, f = 11.4644. Structure annealed in 36 s, f = 31.1932. Structure annealed in 35 s, f = 13.4429. Structure annealed in 35 s, f = 11.8573. Structure annealed in 35 s, f = 12.2586. Structure annealed in 49 s, f = 16.4533. Structure annealed in 36 s, f = 10.3277. Structure annealed in 50 s, f = 10.6682. Structure annealed in 35 s, f = 11.4559. Structure annealed in 36 s, f = 12.4294. Structure annealed in 35 s, f = 10.3967. Structure annealed in 36 s, f = 10.5745. Structure annealed in 49 s, f = 10.9267. Structure annealed in 35 s, f = 16.4524. Structure annealed in 51 s, f = 10.3602. Structure annealed in 36 s, f = 13.3743. Structure annealed in 36 s, f = 12.5382. Structure annealed in 36 s, f = 21.9184. Structure annealed in 35 s, f = 10.3170. Structure annealed in 49 s, f = 16.4630. Structure annealed in 36 s, f = 17.5713. Structure annealed in 36 s, f = 10.8649. Structure annealed in 36 s, f = 13.8233. Structure annealed in 49 s, f = 11.4136. Structure annealed in 35 s, f = 25.6005. Structure annealed in 35 s, f = 15.0578. Structure annealed in 34 s, f = 16.8802. Structure annealed in 34 s, f = 33.2115. 100 structures finished in 649 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 9.60 65 18.0 0.85 3 8.8 0.24 7 212.4 26.80 2 9.81 72 19.7 0.76 1 10.0 0.21 7 229.9 26.11 3 10.29 61 19.1 0.77 3 9.1 0.28 11 250.0 27.15 4 10.32 58 18.5 0.76 3 10.0 0.27 11 242.6 26.78 5 10.33 68 19.4 0.76 5 10.7 0.28 10 247.1 25.98 6 10.36 69 20.2 0.75 4 9.9 0.38 10 260.6 26.15 7 10.36 69 18.9 0.76 3 11.4 0.22 8 241.8 31.04 8 10.40 60 18.3 0.84 3 8.8 0.22 10 231.9 26.35 9 10.54 61 17.9 0.80 6 11.1 0.29 9 236.5 26.58 10 10.56 67 19.4 0.83 1 9.7 0.26 9 266.2 27.21 11 10.57 78 21.1 0.76 2 10.6 0.25 8 251.0 28.34 12 10.67 73 20.4 0.76 3 10.1 0.30 13 271.3 28.46 13 10.68 82 21.4 0.76 4 11.4 0.26 11 244.6 28.09 14 10.72 67 19.2 0.76 2 10.8 0.28 11 247.2 31.65 15 10.74 70 20.5 0.83 5 9.4 0.26 10 215.2 27.30 16 10.83 79 20.6 0.76 1 11.2 0.21 9 264.6 31.07 17 10.83 62 19.4 0.81 2 8.5 0.21 13 264.9 26.23 18 10.86 67 19.1 0.90 5 9.7 0.23 12 248.7 26.16 19 10.93 72 21.8 0.75 3 10.2 0.25 12 248.2 25.06 20 10.93 83 21.2 0.77 2 10.7 0.27 6 247.5 27.73 Ave 10.52 69 19.7 0.79 3 10.1 0.26 10 246.1 27.51 +/- 0.34 7 1.1 0.04 1 0.9 0.04 2 15.3 1.78 Min 9.60 58 17.9 0.75 1 8.5 0.21 6 212.4 25.06 Max 10.93 83 21.8 0.90 6 11.4 0.38 13 271.3 31.65 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 00:23:20