09-Aug-2004 22:48:28 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 23948). Structure annealed in 62 s, f = 301.955. Structure annealed in 62 s, f = 300.321. Structure annealed in 63 s, f = 470.246. Structure annealed in 62 s, f = 331.828. Structure annealed in 62 s, f = 275.115. Structure annealed in 63 s, f = 345.690. Structure annealed in 62 s, f = 336.793. Structure annealed in 63 s, f = 473.394. Structure annealed in 63 s, f = 395.265. Structure annealed in 62 s, f = 274.722. Structure annealed in 62 s, f = 358.979. Structure annealed in 63 s, f = 360.194. Structure annealed in 62 s, f = 340.176. Structure annealed in 61 s, f = 297.947. Structure annealed in 61 s, f = 228.178. Structure annealed in 62 s, f = 365.828. Structure annealed in 62 s, f = 262.741. Structure annealed in 64 s, f = 433.165. Structure annealed in 61 s, f = 392.581. Structure annealed in 61 s, f = 267.761. Structure annealed in 61 s, f = 242.452. Structure annealed in 62 s, f = 472.129. Structure annealed in 63 s, f = 435.495. Structure annealed in 63 s, f = 289.422. Structure annealed in 62 s, f = 361.404. Structure annealed in 62 s, f = 263.029. Structure annealed in 63 s, f = 461.548. Structure annealed in 63 s, f = 439.981. Structure annealed in 62 s, f = 310.135. Structure annealed in 62 s, f = 290.875. Structure annealed in 61 s, f = 343.656. Structure annealed in 62 s, f = 350.338. Structure annealed in 62 s, f = 345.282. Structure annealed in 62 s, f = 353.634. Structure annealed in 63 s, f = 413.759. Structure annealed in 63 s, f = 386.559. Structure annealed in 62 s, f = 360.415. Structure annealed in 64 s, f = 524.419. Structure annealed in 63 s, f = 444.502. Structure annealed in 61 s, f = 289.137. Structure annealed in 63 s, f = 348.822. Structure annealed in 63 s, f = 426.847. Structure annealed in 62 s, f = 325.715. Structure annealed in 62 s, f = 379.952. Structure annealed in 62 s, f = 347.154. Structure annealed in 63 s, f = 419.251. Structure annealed in 63 s, f = 349.469. Structure annealed in 62 s, f = 307.474. Structure annealed in 61 s, f = 249.722. Structure annealed in 62 s, f = 357.251. Structure annealed in 63 s, f = 349.418. Structure annealed in 62 s, f = 341.893. Structure annealed in 63 s, f = 349.692. Structure annealed in 62 s, f = 335.681. Structure annealed in 62 s, f = 504.264. Structure annealed in 62 s, f = 325.574. Structure annealed in 62 s, f = 296.275. Structure annealed in 62 s, f = 452.749. Structure annealed in 63 s, f = 322.842. Structure annealed in 62 s, f = 240.754. Structure annealed in 61 s, f = 348.434. Structure annealed in 62 s, f = 441.029. Structure annealed in 62 s, f = 357.183. Structure annealed in 62 s, f = 393.790. Structure annealed in 63 s, f = 319.363. Structure annealed in 62 s, f = 386.186. Structure annealed in 62 s, f = 357.969. Structure annealed in 62 s, f = 354.293. Structure annealed in 62 s, f = 321.817. Structure annealed in 62 s, f = 290.834. Structure annealed in 62 s, f = 269.971. Structure annealed in 63 s, f = 439.112. Structure annealed in 62 s, f = 338.030. Structure annealed in 62 s, f = 382.181. Structure annealed in 62 s, f = 375.283. Structure annealed in 61 s, f = 336.883. Structure annealed in 63 s, f = 349.527. Structure annealed in 64 s, f = 498.266. Structure annealed in 62 s, f = 361.295. Structure annealed in 62 s, f = 326.077. Structure annealed in 62 s, f = 439.650. Structure annealed in 62 s, f = 358.653. Structure annealed in 62 s, f = 347.487. Structure annealed in 62 s, f = 387.170. Structure annealed in 62 s, f = 304.907. Structure annealed in 62 s, f = 401.902. Structure annealed in 63 s, f = 512.765. Structure annealed in 62 s, f = 407.384. Structure annealed in 62 s, f = 304.686. Structure annealed in 63 s, f = 441.892. Structure annealed in 62 s, f = 406.603. Structure annealed in 62 s, f = 266.979. Structure annealed in 62 s, f = 344.237. Structure annealed in 61 s, f = 338.926. Structure annealed in 63 s, f = 386.411. Structure annealed in 62 s, f = 265.096. Structure annealed in 61 s, f = 296.282. Structure annealed in 62 s, f = 328.074. Structure annealed in 61 s, f = 400.392. Structure annealed in 61 s, f = 289.288. 100 structures finished in 1058 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 1 228.18 15 154.1 3.15 123 82.7 0.82 70 1278.3 57.22 2 240.75 19 170.8 2.86 120 81.1 0.68 71 1142.3 56.51 3 242.45 15 169.7 3.32 144 89.9 0.87 68 1006.8 45.15 4 249.72 16 178.6 2.81 172 101.3 0.69 63 1095.3 67.10 5 262.74 18 183.5 2.82 178 104.4 0.74 76 1274.1 63.07 6 263.03 17 192.5 3.19 165 100.9 0.85 72 1233.5 46.77 7 265.10 18 184.3 2.97 187 109.3 0.97 72 1224.6 56.76 8 266.98 18 183.1 2.58 168 109.0 0.88 66 1189.1 57.06 9 267.76 16 182.9 2.74 170 103.3 0.87 64 1170.5 60.72 10 269.97 19 187.5 3.56 186 103.0 0.88 73 1107.9 60.66 11 274.72 17 188.3 2.38 182 114.4 0.90 75 1389.0 84.96 12 275.11 20 177.1 2.62 154 96.7 0.91 76 1409.6112.21 13 289.14 19 201.2 2.86 190 112.1 0.75 83 1370.3 85.65 14 289.29 17 194.1 3.87 184 107.7 0.67 81 1528.6 68.65 15 289.42 17 197.5 2.97 144 96.7 0.77 86 1545.6 79.64 16 290.83 16 204.8 2.70 212 118.3 0.67 81 1435.5 57.82 17 290.88 21 188.1 3.57 203 119.0 1.10 64 1132.7 48.89 18 296.27 23 190.6 3.68 199 112.1 0.77 81 1319.1 49.06 19 296.28 12 197.8 3.28 201 124.6 0.94 84 1417.4 76.16 20 297.95 21 190.2 2.87 146 92.0 0.68 79 1465.2 93.78 Ave 272.33 18 185.8 3.04 171 103.9 0.82 74 1286.8 66.39 +/- 20.00 2 11.6 0.39 25 11.4 0.11 7 150.3 17.02 Min 228.18 12 154.1 2.38 120 81.1 0.67 63 1006.8 45.15 Max 297.95 23 204.8 3.87 212 124.6 1.10 86 1545.6112.21 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 : 449 with multiple volume contributions : 516 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 119 with assignment : 984 with unique assignment : 552 with multiple assignment : 432 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 : 855 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.5 HN ASP- 44 4.0 HA PHE 45 3.9 HN ALA 61 3.0 HN ASP- 62 3.7 HN LYS+ 74 4.0 HN LEU 80 3.5 HN LYS+ 102 4.8 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 : 1334 with multiple volume contributions : 873 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 170 with assignment : 2530 with unique assignment : 1664 with multiple assignment : 866 with reference assignment : 1605 with identical reference assignment : 1166 with compatible reference assignment : 436 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 925 Atoms with eliminated volume contribution > 2.5: HA ALA 20 3.0 HA HIS 22 3.0 HA ASN 28 3.9 QD2 LEU 40 4.6 QG2 VAL 41 4.0 QG1 ILE 56 2.6 HA ALA 61 3.0 HG LEU 67 3.0 HA THR 77 3.0 QG1 VAL 83 2.6 QB ALA 84 4.9 QB ALA 88 2.6 HB ILE 89 2.5 QG2 ILE 89 2.9 QG2 VAL 107 3.8 QE LYS+ 112 3.1 Peaks: selected : 244 with diagonal assignment : 32 without assignment possibility : 9 with one assignment possibility : 34 with multiple assignment possibilities : 169 with given assignment possibilities : 0 with unique volume contribution : 79 with multiple volume contributions : 124 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 36 with assignment : 208 with unique assignment : 105 with multiple assignment : 103 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 : 176 Atoms with eliminated volume contribution > 2.5: HD2 HIS 22 2.6 HD1 TRP 87 3.0 QE PHE 95 4.1 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1864 of 6349 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 4039 of 6349 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.01E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 446 of 6349 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.26E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 6349 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1720 of 6015 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.09E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 836 upper limits added, 0/1 at lower/upper bound, average 3.97 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 836 upper limits, 1437 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.2% 3.00-3.99 A: 420 50.2% 4.00-4.99 A: 384 45.9% 5.00-5.99 A: 14 1.7% 6.00- A: 0 0.0% All: 836 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3858 of 6015 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.37E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 2003 upper limits added, 63/22 at lower/upper bound, average 3.49 A. - candid: write upl c13no_edit-cycle2.upl Distance constraint file "c13no_edit-cycle2.upl" written, 2003 upper limits, 3023 assignments. - candid: caltab Distance constraints: -2.99 A: 395 19.7% 3.00-3.99 A: 1264 63.1% 4.00-4.99 A: 305 15.2% 5.00-5.99 A: 39 1.9% 6.00- A: 0 0.0% All: 2003 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 437 of 6015 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.16E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 176 upper limits added, 0/39 at lower/upper bound, average 5.01 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 176 upper limits, 369 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 5 2.8% 4.00-4.99 A: 71 40.3% 5.00-5.99 A: 100 56.8% 6.00- A: 0 0.0% All: 176 100.0% - candid: distance delete 369 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 836 upper limits, 1437 assignments. - candid: read upl c13no_edit-cycle2.upl append Distance constraint file "c13no_edit-cycle2.upl" read, 2003 upper limits, 3023 assignments. - candid: distance unique 581 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 176 upper limits, 369 assignments. - candid: distance unique 31 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 306 of 2403 distance constraints, 782 of 4155 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 306 constraints: 2 unchanged, 304 combined, 0 deleted. - candid: distance select "*, *" 2403 of 2403 distance constraints, 4933 of 4933 assignments selected. - candid: distance multiple 734 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1669 upper limits, 3925 assignments. - candid: caltab Distance constraints: -2.99 A: 167 10.0% 3.00-3.99 A: 1017 60.9% 4.00-4.99 A: 426 25.5% 5.00-5.99 A: 59 3.5% 6.00- A: 0 0.0% All: 1669 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1669 upper limits, 3925 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 23948). Structure annealed in 49 s, f = 118.912. Structure annealed in 50 s, f = 203.539. Structure annealed in 51 s, f = 182.748. Structure annealed in 51 s, f = 223.496. Structure annealed in 51 s, f = 257.951. Structure annealed in 50 s, f = 104.032. Structure annealed in 50 s, f = 252.664. Structure annealed in 50 s, f = 186.853. Structure annealed in 50 s, f = 230.858. Structure annealed in 51 s, f = 212.912. Structure annealed in 50 s, f = 104.656. Structure annealed in 50 s, f = 136.181. Structure annealed in 49 s, f = 151.136. Structure annealed in 49 s, f = 98.0833. Structure annealed in 49 s, f = 100.180. Structure annealed in 50 s, f = 176.393. Structure annealed in 51 s, f = 151.519. Structure annealed in 51 s, f = 178.872. Structure annealed in 49 s, f = 111.458. Structure annealed in 50 s, f = 104.427. Structure annealed in 51 s, f = 238.746. Structure annealed in 50 s, f = 168.912. Structure annealed in 50 s, f = 97.7922. Structure annealed in 51 s, f = 291.214. Structure annealed in 50 s, f = 187.153. Structure annealed in 50 s, f = 184.063. Structure annealed in 50 s, f = 198.895. Structure annealed in 50 s, f = 110.406. Structure annealed in 50 s, f = 136.297. Structure annealed in 50 s, f = 125.672. Structure annealed in 50 s, f = 163.793. Structure annealed in 50 s, f = 129.272. Structure annealed in 51 s, f = 198.241. Structure annealed in 51 s, f = 236.025. Structure annealed in 50 s, f = 185.817. Structure annealed in 50 s, f = 123.938. Structure annealed in 50 s, f = 155.549. Structure annealed in 49 s, f = 92.7980. Structure annealed in 49 s, f = 162.393. Structure annealed in 50 s, f = 103.817. Structure annealed in 50 s, f = 110.126. Structure annealed in 50 s, f = 93.2775. Structure annealed in 49 s, f = 116.073. Structure annealed in 49 s, f = 151.926. Structure annealed in 50 s, f = 120.721. Structure annealed in 51 s, f = 250.936. Structure annealed in 50 s, f = 169.962. Structure annealed in 50 s, f = 148.902. Structure annealed in 51 s, f = 212.568. Structure annealed in 50 s, f = 233.093. Structure annealed in 51 s, f = 194.516. Structure annealed in 51 s, f = 228.029. Structure annealed in 51 s, f = 220.047. Structure annealed in 51 s, f = 209.639. Structure annealed in 50 s, f = 127.431. Structure annealed in 50 s, f = 202.154. Structure annealed in 49 s, f = 93.0079. Structure annealed in 50 s, f = 134.049. Structure annealed in 49 s, f = 93.6390. Structure annealed in 50 s, f = 155.291. Structure annealed in 49 s, f = 102.735. Structure annealed in 49 s, f = 117.556. Structure annealed in 49 s, f = 108.341. Structure annealed in 50 s, f = 203.048. Structure annealed in 51 s, f = 201.242. Structure annealed in 50 s, f = 113.299. Structure annealed in 50 s, f = 243.989. Structure annealed in 49 s, f = 116.703. Structure annealed in 50 s, f = 180.629. Structure annealed in 51 s, f = 215.432. Structure annealed in 51 s, f = 166.207. Structure annealed in 51 s, f = 180.972. Structure annealed in 50 s, f = 189.419. Structure annealed in 50 s, f = 224.352. Structure annealed in 49 s, f = 108.191. Structure annealed in 50 s, f = 198.619. Structure annealed in 50 s, f = 130.058. Structure annealed in 51 s, f = 168.254. Structure annealed in 49 s, f = 104.596. Structure annealed in 49 s, f = 134.587. Structure annealed in 50 s, f = 148.133. Structure annealed in 51 s, f = 200.921. Structure annealed in 51 s, f = 180.788. Structure annealed in 50 s, f = 120.316. Structure annealed in 49 s, f = 105.917. Structure annealed in 50 s, f = 199.490. Structure annealed in 50 s, f = 189.838. Structure annealed in 51 s, f = 202.268. Structure annealed in 50 s, f = 216.634. Structure annealed in 50 s, f = 102.895. Structure annealed in 49 s, f = 158.646. Structure annealed in 49 s, f = 132.795. Structure annealed in 50 s, f = 182.470. Structure annealed in 51 s, f = 175.976. Structure annealed in 50 s, f = 99.4183. Structure annealed in 51 s, f = 238.777. Structure annealed in 50 s, f = 180.544. Structure annealed in 49 s, f = 137.993. Structure annealed in 50 s, f = 267.014. Structure annealed in 49 s, f = 205.097. 100 structures finished in 857 s (8 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 92.80 26 100.6 1.43 25 33.4 0.69 41 651.3 41.56 2 93.01 21 100.4 2.10 21 28.7 0.52 47 759.3 46.74 3 93.28 25 100.7 1.84 34 37.4 0.91 41 657.2 30.95 4 93.64 19 96.8 2.20 39 33.0 0.52 46 741.7 35.38 5 97.79 22 104.7 1.52 43 39.7 0.78 42 642.6 37.72 6 98.08 18 106.1 1.68 61 48.5 0.62 50 711.7 28.74 7 99.42 27 105.2 2.16 31 32.7 0.70 42 673.4 43.27 8 100.18 25 110.4 1.58 54 43.0 0.84 45 653.6 48.29 9 102.74 22 107.4 1.89 53 44.1 0.54 54 783.8 37.17 10 102.90 21 109.6 1.73 43 41.1 0.70 49 695.3 40.50 11 103.82 18 117.3 1.65 39 39.3 0.55 60 863.5 47.72 12 104.03 22 107.5 1.61 49 45.9 0.72 45 701.7 68.19 13 104.43 18 110.2 1.96 45 41.1 0.64 49 816.7 51.04 14 104.60 22 107.5 1.82 43 40.1 0.73 53 797.8 35.67 15 104.66 16 104.4 1.85 40 40.0 0.45 39 726.7 67.13 16 105.92 23 114.4 1.72 49 47.1 0.65 51 731.2 39.55 17 108.19 27 114.3 1.86 46 41.6 0.66 55 786.1 50.79 18 108.34 24 113.9 1.63 47 42.7 0.69 58 754.0 41.84 19 110.13 22 111.1 1.89 54 45.0 0.58 62 894.7 37.18 20 110.41 23 110.2 2.01 56 46.0 0.87 46 758.2 46.40 Ave 101.92 22 107.6 1.81 44 40.5 0.67 49 740.0 43.79 +/- 5.54 3 5.3 0.21 10 5.2 0.12 6 68.6 9.96 Min 92.80 16 96.8 1.43 21 28.7 0.45 39 642.6 28.74 Max 110.41 27 117.3 2.20 61 48.5 0.91 62 894.7 68.19 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at3g51030.seq Sequence file "at3g51030.seq" read, 124 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1669 upper limits, 3925 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 : 687 with multiple volume contributions : 278 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 130 with assignment : 973 with unique assignment : 771 with multiple assignment : 202 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 2.9 HN ALA 34 2.7 HN ASP- 44 5.0 HA PHE 45 4.0 HN ILE 56 2.6 HN ALA 61 2.8 HN ASP- 62 3.9 HN LYS+ 74 4.0 HN LEU 80 4.3 HA MET 92 2.6 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 : 1811 with multiple volume contributions : 396 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 174 with assignment : 2526 with unique assignment : 2119 with multiple assignment : 407 with reference assignment : 1605 with identical reference assignment : 1393 with compatible reference assignment : 209 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 921 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.9 HA ALA 20 3.0 HA HIS 22 3.0 HA ASN 28 2.7 QD2 LEU 40 3.9 QG2 VAL 41 3.0 QG1 ILE 56 3.0 HA ALA 61 3.0 HG LEU 67 3.0 HA THR 77 3.0 QG1 VAL 83 2.6 QB ALA 84 4.5 QG2 ILE 89 3.0 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 : 122 with multiple volume contributions : 81 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 34 with assignment : 210 with unique assignment : 146 with multiple assignment : 64 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, 1342 of 4877 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.05E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3202 of 4877 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.50E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 333 of 4877 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 4877 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1302 of 4763 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.87E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 812 upper limits added, 0/1 at lower/upper bound, average 3.82 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 812 upper limits, 995 assignments. - candid: caltab Distance constraints: -2.99 A: 37 4.6% 3.00-3.99 A: 460 56.7% 4.00-4.99 A: 313 38.5% 5.00-5.99 A: 2 0.2% 6.00- A: 0 0.0% All: 812 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3137 of 4763 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.79E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1973 upper limits added, 84/18 at lower/upper bound, average 3.38 A. - candid: write upl c13no_edit-cycle3.upl Distance constraint file "c13no_edit-cycle3.upl" written, 1973 upper limits, 2272 assignments. - candid: caltab Distance constraints: -2.99 A: 498 25.2% 3.00-3.99 A: 1253 63.5% 4.00-4.99 A: 193 9.8% 5.00-5.99 A: 29 1.5% 6.00- A: 0 0.0% All: 1973 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 324 of 4763 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 172 upper limits added, 0/2 at lower/upper bound, average 4.58 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 172 upper limits, 252 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 21 12.2% 4.00-4.99 A: 116 67.4% 5.00-5.99 A: 35 20.3% 6.00- A: 0 0.0% All: 172 100.0% - candid: distance delete 252 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 812 upper limits, 995 assignments. - candid: read upl c13no_edit-cycle3.upl append Distance constraint file "c13no_edit-cycle3.upl" read, 1973 upper limits, 2272 assignments. - candid: distance unique 825 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 172 upper limits, 252 assignments. - candid: distance unique 43 duplicate distance constraints deleted. - candid: distance multiple 590 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1499 upper limits, 1955 assignments. - candid: caltab Distance constraints: -2.99 A: 208 13.9% 3.00-3.99 A: 858 57.2% 4.00-4.99 A: 393 26.2% 5.00-5.99 A: 40 2.7% 6.00- A: 0 0.0% All: 1499 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, 1499 upper limits, 1955 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 23948). Structure annealed in 41 s, f = 107.755. Structure annealed in 42 s, f = 448.574. Structure annealed in 41 s, f = 123.351. Structure annealed in 41 s, f = 110.308. Structure annealed in 40 s, f = 103.115. Structure annealed in 41 s, f = 116.919. Structure annealed in 40 s, f = 127.480. Structure annealed in 42 s, f = 506.109. Structure annealed in 41 s, f = 105.309. Structure annealed in 41 s, f = 114.346. Structure annealed in 43 s, f = 440.090. Structure annealed in 40 s, f = 104.978. Structure annealed in 40 s, f = 110.608. Structure annealed in 41 s, f = 157.399. Structure annealed in 41 s, f = 110.510. Structure annealed in 40 s, f = 114.428. Structure annealed in 40 s, f = 145.648. Structure annealed in 41 s, f = 116.526. Structure annealed in 41 s, f = 149.873. Structure annealed in 41 s, f = 132.773. Structure annealed in 40 s, f = 124.620. Structure annealed in 41 s, f = 140.078. Structure annealed in 42 s, f = 277.030. Structure annealed in 42 s, f = 507.695. Structure annealed in 41 s, f = 124.387. Structure annealed in 41 s, f = 103.268. Structure annealed in 41 s, f = 132.919. Structure annealed in 43 s, f = 470.691. Structure annealed in 41 s, f = 124.054. Structure annealed in 41 s, f = 135.251. Structure annealed in 41 s, f = 112.060. Structure annealed in 40 s, f = 109.335. Structure annealed in 40 s, f = 124.597. Structure annealed in 42 s, f = 122.996. Structure annealed in 41 s, f = 210.129. Structure annealed in 41 s, f = 121.767. Structure annealed in 41 s, f = 120.554. Structure annealed in 40 s, f = 120.883. Structure annealed in 40 s, f = 140.437. Structure annealed in 41 s, f = 146.369. Structure annealed in 41 s, f = 143.055. Structure annealed in 41 s, f = 120.740. Structure annealed in 40 s, f = 122.403. Structure annealed in 41 s, f = 110.939. Structure annealed in 40 s, f = 112.477. Structure annealed in 41 s, f = 120.261. Structure annealed in 41 s, f = 126.370. Structure annealed in 41 s, f = 131.391. Structure annealed in 40 s, f = 118.474. Structure annealed in 40 s, f = 114.667. Structure annealed in 41 s, f = 131.493. Structure annealed in 41 s, f = 123.898. Structure annealed in 41 s, f = 126.102. Structure annealed in 41 s, f = 114.538. Structure annealed in 41 s, f = 106.710. Structure annealed in 41 s, f = 115.073. Structure annealed in 41 s, f = 124.245. Structure annealed in 43 s, f = 424.964. Structure annealed in 41 s, f = 122.534. Structure annealed in 42 s, f = 178.946. Structure annealed in 40 s, f = 110.830. Structure annealed in 40 s, f = 120.336. Structure annealed in 40 s, f = 110.286. Structure annealed in 42 s, f = 120.284. Structure annealed in 41 s, f = 108.027. Structure annealed in 41 s, f = 131.178. Structure annealed in 40 s, f = 149.221. Structure annealed in 41 s, f = 141.745. Structure annealed in 41 s, f = 115.348. Structure annealed in 41 s, f = 117.890. Structure annealed in 41 s, f = 119.549. Structure annealed in 41 s, f = 130.726. Structure annealed in 40 s, f = 114.885. Structure annealed in 42 s, f = 479.071. Structure annealed in 40 s, f = 115.808. Structure annealed in 40 s, f = 100.655. Structure annealed in 41 s, f = 147.423. Structure annealed in 41 s, f = 115.329. Structure annealed in 41 s, f = 130.772. Structure annealed in 40 s, f = 113.192. Structure annealed in 40 s, f = 100.172. Structure annealed in 41 s, f = 117.752. Structure annealed in 42 s, f = 299.307. Structure annealed in 41 s, f = 111.831. Structure annealed in 42 s, f = 498.753. Structure annealed in 40 s, f = 128.274. Structure annealed in 41 s, f = 143.360. Structure annealed in 42 s, f = 125.786. Structure annealed in 41 s, f = 107.524. Structure annealed in 41 s, f = 111.566. Structure annealed in 41 s, f = 122.356. Structure annealed in 40 s, f = 109.807. Structure annealed in 41 s, f = 117.824. Structure annealed in 41 s, f = 99.5319. Structure annealed in 41 s, f = 128.095. Structure annealed in 42 s, f = 414.457. Structure annealed in 40 s, f = 122.947. Structure annealed in 41 s, f = 141.537. Structure annealed in 35 s, f = 99.8544. Structure annealed in 32 s, f = 108.634. 100 structures finished in 693 s (6 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 99.53 49 109.8 2.50 49 40.8 0.63 49 733.9 34.17 2 99.85 46 108.3 2.32 43 40.1 0.71 47 693.8 33.01 3 100.17 54 112.7 2.24 54 43.4 0.59 41 647.9 32.27 4 100.66 48 108.7 2.35 42 44.1 0.71 42 668.1 38.34 5 103.11 54 116.1 2.27 53 42.5 0.57 47 718.6 32.90 6 103.27 52 108.3 2.49 42 42.0 0.73 41 694.0 38.69 7 104.98 51 115.5 2.60 47 43.7 0.60 47 686.7 37.41 8 105.31 56 116.8 2.29 54 47.0 0.53 46 743.2 34.22 9 106.71 59 117.3 2.30 52 46.3 0.71 42 700.0 38.04 10 107.52 52 116.2 1.99 46 44.4 0.68 50 770.6 36.02 11 107.76 49 113.8 2.29 55 45.0 0.63 47 721.7 38.82 12 108.03 51 122.0 2.22 52 47.0 0.71 51 713.2 35.57 13 108.63 53 119.2 2.16 49 42.9 0.55 49 721.6 39.23 14 109.34 58 117.7 2.45 47 46.8 0.80 54 761.9 39.18 15 109.81 59 115.1 2.72 49 45.0 0.62 50 732.3 40.83 16 110.29 53 116.9 1.99 48 46.6 0.74 50 794.2 35.36 17 110.31 56 120.8 2.19 54 45.0 0.79 50 745.9 36.29 18 110.51 60 117.2 2.30 58 50.3 0.71 48 746.0 40.20 19 110.61 53 117.6 2.29 52 48.2 0.64 48 720.0 36.47 20 110.83 50 117.5 2.08 68 52.2 0.69 43 718.1 32.91 Ave 106.36 53 115.4 2.30 51 45.2 0.67 47 721.6 36.50 +/- 3.88 4 3.9 0.18 6 2.9 0.07 4 33.8 2.58 Min 99.53 46 108.3 1.99 42 40.1 0.53 41 647.9 32.27 Max 110.83 60 122.0 2.72 68 52.2 0.80 54 794.2 40.83 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, 1499 upper limits, 1955 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 : 723 with multiple volume contributions : 242 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 130 with assignment : 973 with unique assignment : 795 with multiple assignment : 178 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 4.0 HA PHE 45 4.1 HN ILE 56 2.7 HN ALA 61 2.9 HN ASP- 62 4.0 HN LEU 73 3.0 HN LYS+ 74 4.0 HN LEU 80 4.2 HA MET 92 2.8 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 : 177 with assignment : 2523 with unique assignment : 2166 with multiple assignment : 357 with reference assignment : 1605 with identical reference assignment : 1404 with compatible reference assignment : 198 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 918 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.9 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 QD PHE 59 3.4 HA ALA 61 3.0 HA THR 77 3.0 QB ALA 84 4.4 QG2 ILE 89 2.6 HG3 MET 96 2.9 QD1 LEU 104 3.0 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 : 136 with multiple volume contributions : 67 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 33 with assignment : 211 with unique assignment : 159 with multiple assignment : 52 with reference assignment : 32 with identical reference assignment : 32 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.1 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1303 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.74E+06 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3131 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.98E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 306 of 4740 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.19E+06 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4740 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1267 of 4640 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.82E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 795 upper limits added, 4/1 at lower/upper bound, average 3.74 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 795 upper limits, 943 assignments. - candid: caltab Distance constraints: -2.99 A: 57 7.2% 3.00-3.99 A: 465 58.5% 4.00-4.99 A: 272 34.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 795 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3078 of 4640 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" 1942 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, 1942 upper limits, 2182 assignments. - candid: caltab Distance constraints: -2.99 A: 602 31.0% 3.00-3.99 A: 1193 61.4% 4.00-4.99 A: 123 6.3% 5.00-5.99 A: 24 1.2% 6.00- A: 0 0.0% All: 1942 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 295 of 4640 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.13E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 163 upper limits added, 0/0 at lower/upper bound, average 4.09 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 163 upper limits, 214 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 62 38.0% 4.00-4.99 A: 100 61.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 163 100.0% - candid: distance delete 214 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 795 upper limits, 943 assignments. - candid: read upl c13no_edit-cycle4.upl append Distance constraint file "c13no_edit-cycle4.upl" read, 1942 upper limits, 2182 assignments. - candid: distance unique 842 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 163 upper limits, 214 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance multiple 557 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1455 upper limits, 1789 assignments. - candid: caltab Distance constraints: -2.99 A: 272 18.7% 3.00-3.99 A: 860 59.1% 4.00-4.99 A: 317 21.8% 5.00-5.99 A: 6 0.4% 6.00- A: 0 0.0% All: 1455 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, 1455 upper limits, 1789 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 23948). Structure annealed in 39 s, f = 43.1377. Structure annealed in 41 s, f = 488.861. Structure annealed in 39 s, f = 43.6950. Structure annealed in 39 s, f = 42.1423. Structure annealed in 39 s, f = 49.8313. Structure annealed in 40 s, f = 50.2460. Structure annealed in 38 s, f = 50.3148. Structure annealed in 39 s, f = 47.9416. Structure annealed in 39 s, f = 76.3948. Structure annealed in 39 s, f = 49.4480. Structure annealed in 39 s, f = 49.9750. Structure annealed in 39 s, f = 46.1967. Structure annealed in 38 s, f = 44.0842. Structure annealed in 39 s, f = 45.1983. Structure annealed in 39 s, f = 45.4424. Structure annealed in 41 s, f = 345.643. Structure annealed in 39 s, f = 43.0503. Structure annealed in 39 s, f = 49.0953. Structure annealed in 39 s, f = 50.1487. Structure annealed in 39 s, f = 47.2414. Structure annealed in 39 s, f = 47.8935. Structure annealed in 39 s, f = 45.2186. Structure annealed in 39 s, f = 47.6893. Structure annealed in 39 s, f = 42.5626. Structure annealed in 39 s, f = 75.5696. Structure annealed in 39 s, f = 76.5934. Structure annealed in 39 s, f = 76.7414. Structure annealed in 38 s, f = 60.9681. Structure annealed in 40 s, f = 49.1224. Structure annealed in 40 s, f = 49.5215. Structure annealed in 38 s, f = 58.1494. Structure annealed in 39 s, f = 44.4602. Structure annealed in 39 s, f = 91.0492. Structure annealed in 39 s, f = 44.9986. Structure annealed in 40 s, f = 49.4360. Structure annealed in 40 s, f = 74.3739. Structure annealed in 39 s, f = 62.3076. Structure annealed in 39 s, f = 58.4868. Structure annealed in 39 s, f = 48.3009. Structure annealed in 39 s, f = 49.8372. Structure annealed in 40 s, f = 46.4564. Structure annealed in 39 s, f = 46.6622. Structure annealed in 38 s, f = 45.2431. Structure annealed in 39 s, f = 46.4231. Structure annealed in 39 s, f = 42.0910. Structure annealed in 39 s, f = 77.2682. Structure annealed in 39 s, f = 43.1248. Structure annealed in 39 s, f = 50.2131. Structure annealed in 38 s, f = 44.4794. Structure annealed in 39 s, f = 48.0958. Structure annealed in 39 s, f = 47.0062. Structure annealed in 41 s, f = 455.367. Structure annealed in 39 s, f = 41.9625. Structure annealed in 39 s, f = 52.7537. Structure annealed in 39 s, f = 50.7920. Structure annealed in 38 s, f = 43.3840. Structure annealed in 39 s, f = 41.3521. Structure annealed in 39 s, f = 45.5198. Structure annealed in 39 s, f = 56.3682. Structure annealed in 40 s, f = 100.674. Structure annealed in 39 s, f = 52.7550. Structure annealed in 38 s, f = 48.1081. Structure annealed in 39 s, f = 45.8307. Structure annealed in 39 s, f = 76.6392. Structure annealed in 39 s, f = 45.9163. Structure annealed in 39 s, f = 43.8294. Structure annealed in 39 s, f = 53.6164. Structure annealed in 39 s, f = 48.9359. Structure annealed in 41 s, f = 488.253. Structure annealed in 39 s, f = 44.0782. Structure annealed in 40 s, f = 55.6299. Structure annealed in 39 s, f = 51.7763. Structure annealed in 41 s, f = 501.620. Structure annealed in 39 s, f = 47.8271. Structure annealed in 39 s, f = 51.0351. Structure annealed in 41 s, f = 430.880. Structure annealed in 39 s, f = 69.9571. Structure annealed in 40 s, f = 57.0916. Structure annealed in 41 s, f = 622.142. Structure annealed in 38 s, f = 50.1234. Structure annealed in 39 s, f = 46.9993. Structure annealed in 39 s, f = 47.3788. Structure annealed in 39 s, f = 59.8312. Structure annealed in 39 s, f = 74.7089. Structure annealed in 39 s, f = 47.5172. Structure annealed in 39 s, f = 91.2193. Structure annealed in 39 s, f = 88.1438. Structure annealed in 39 s, f = 49.1491. Structure annealed in 39 s, f = 45.5082. Structure annealed in 39 s, f = 71.7798. Structure annealed in 39 s, f = 46.7857. Structure annealed in 39 s, f = 51.6813. Structure annealed in 39 s, f = 46.1987. Structure annealed in 39 s, f = 57.3380. Structure annealed in 39 s, f = 57.5742. Structure annealed in 39 s, f = 42.7457. Structure annealed in 39 s, f = 43.5885. Structure annealed in 38 s, f = 51.2160. Structure annealed in 32 s, f = 43.3978. Structure annealed in 32 s, f = 52.4913. 100 structures finished in 663 s (6 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.35 87 74.7 1.43 15 23.9 0.48 18 376.1 31.15 2 41.96 92 77.4 1.25 13 24.7 0.59 24 397.7 30.83 3 42.09 84 73.0 1.31 22 25.1 0.50 27 410.4 30.48 4 42.14 91 76.5 1.34 12 25.4 0.60 26 407.6 32.74 5 42.56 95 78.8 1.25 13 24.5 0.43 30 418.2 31.47 6 42.75 89 76.0 1.53 11 24.7 0.41 26 403.2 30.81 7 43.05 96 79.2 1.50 14 24.8 0.63 24 393.7 33.03 8 43.12 90 73.7 1.48 19 23.9 0.42 24 394.5 40.80 9 43.14 92 77.2 1.20 11 24.2 0.51 30 414.8 32.56 10 43.38 88 72.2 1.47 16 23.4 0.49 28 432.3 41.06 11 43.40 88 73.9 1.37 17 26.1 0.60 25 415.8 30.83 12 43.59 92 75.7 1.37 16 25.9 0.60 21 366.1 31.10 13 43.70 90 78.2 1.37 15 27.2 0.58 25 373.3 30.71 14 43.83 100 77.1 1.38 17 24.3 0.57 27 396.3 31.28 15 44.08 96 80.3 1.31 16 26.3 0.57 23 391.4 30.16 16 44.08 91 77.0 1.29 17 24.8 0.56 31 411.9 32.50 17 44.46 100 80.2 1.34 15 25.3 0.39 32 452.7 31.29 18 44.48 95 79.5 1.37 18 25.0 0.42 26 378.4 30.95 19 45.00 95 75.4 1.30 18 28.6 0.63 31 446.8 30.07 20 45.20 93 79.0 1.24 21 27.1 0.53 24 409.0 30.34 Ave 43.37 92 76.7 1.36 16 25.3 0.52 26 404.5 32.21 +/- 1.01 4 2.3 0.09 3 1.3 0.08 3 22.2 3.02 Min 41.35 84 72.2 1.20 11 23.4 0.39 18 366.1 30.07 Max 45.20 100 80.3 1.53 22 28.6 0.63 32 452.7 41.06 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, 1455 upper limits, 1789 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 : 130 with assignment : 973 with unique assignment : 840 with multiple assignment : 133 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 2.9 HN ALA 34 2.8 HN SER 37 2.6 HN ASP- 44 4.0 HA PHE 45 4.0 HN ILE 56 2.7 HN ALA 61 2.9 HN ASP- 62 3.9 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 : 1916 with multiple volume contributions : 291 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 181 with assignment : 2519 with unique assignment : 2205 with multiple assignment : 314 with reference assignment : 1605 with identical reference assignment : 1406 with compatible reference assignment : 195 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 914 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.7 HA ALA 20 3.0 HA HIS 22 3.0 QD2 LEU 40 4.0 QG2 VAL 41 3.0 QG1 ILE 56 2.9 HA ALA 61 3.0 HA THR 77 3.0 QG1 VAL 83 2.8 QB ALA 84 4.0 HB ILE 89 2.7 QG2 ILE 89 2.8 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 : 146 with multiple volume contributions : 57 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 35 with assignment : 209 with unique assignment : 168 with multiple assignment : 41 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 : 177 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, 1253 of 4612 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3070 of 4612 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.94E+06 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 289 of 4612 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.14E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4612 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1237 of 4548 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.05E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 794 upper limits added, 0/1 at lower/upper bound, average 3.83 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 794 upper limits, 912 assignments. - candid: caltab Distance constraints: -2.99 A: 33 4.2% 3.00-3.99 A: 451 56.8% 4.00-4.99 A: 307 38.7% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 794 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3028 of 4548 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.83E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1936 upper limits added, 81/20 at lower/upper bound, average 3.39 A. - candid: write upl c13no_edit-cycle5.upl Distance constraint file "c13no_edit-cycle5.upl" written, 1936 upper limits, 2126 assignments. - candid: caltab Distance constraints: -2.99 A: 483 24.9% 3.00-3.99 A: 1228 63.4% 4.00-4.99 A: 193 10.0% 5.00-5.99 A: 32 1.7% 6.00- A: 0 0.0% All: 1936 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 283 of 4548 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.64E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 164 upper limits added, 0/0 at lower/upper bound, average 4.03 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 164 upper limits, 203 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.6% 3.00-3.99 A: 72 43.9% 4.00-4.99 A: 91 55.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 164 100.0% - candid: distance delete 203 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 794 upper limits, 912 assignments. - candid: read upl c13no_edit-cycle5.upl append Distance constraint file "c13no_edit-cycle5.upl" read, 1936 upper limits, 2126 assignments. - candid: distance unique 855 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 164 upper limits, 203 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance multiple 586 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1402 upper limits, 1648 assignments. - candid: caltab Distance constraints: -2.99 A: 195 13.9% 3.00-3.99 A: 830 59.2% 4.00-4.99 A: 368 26.2% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1402 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, 1402 upper limits, 1648 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 23948). Structure annealed in 37 s, f = 22.8984. Structure annealed in 38 s, f = 34.1182. Structure annealed in 38 s, f = 23.1865. Structure annealed in 37 s, f = 26.1551. Structure annealed in 38 s, f = 33.0474. Structure annealed in 39 s, f = 22.3983. Structure annealed in 38 s, f = 21.1984. Structure annealed in 38 s, f = 43.0158. Structure annealed in 38 s, f = 28.2336. Structure annealed in 38 s, f = 32.9723. Structure annealed in 38 s, f = 22.0832. Structure annealed in 39 s, f = 24.1406. Structure annealed in 38 s, f = 30.0685. Structure annealed in 38 s, f = 45.2851. Structure annealed in 38 s, f = 38.5388. Structure annealed in 38 s, f = 24.5052. Structure annealed in 39 s, f = 26.0022. Structure annealed in 38 s, f = 27.4353. Structure annealed in 37 s, f = 26.9603. Structure annealed in 38 s, f = 24.2046. Structure annealed in 39 s, f = 26.7547. Structure annealed in 38 s, f = 25.6891. Structure annealed in 38 s, f = 28.3940. Structure annealed in 39 s, f = 32.6987. Structure annealed in 38 s, f = 21.7308. Structure annealed in 38 s, f = 29.7638. Structure annealed in 38 s, f = 23.5003. Structure annealed in 38 s, f = 21.3912. Structure annealed in 38 s, f = 37.0847. Structure annealed in 38 s, f = 21.6754. Structure annealed in 37 s, f = 23.5613. Structure annealed in 38 s, f = 28.0418. Structure annealed in 38 s, f = 38.7960. Structure annealed in 38 s, f = 23.2959. Structure annealed in 38 s, f = 22.0104. Structure annealed in 39 s, f = 27.0843. Structure annealed in 38 s, f = 22.2741. Structure annealed in 38 s, f = 22.5442. Structure annealed in 37 s, f = 25.8116. Structure annealed in 38 s, f = 23.1478. Structure annealed in 38 s, f = 23.1569. Structure annealed in 39 s, f = 27.0013. Structure annealed in 37 s, f = 29.8690. Structure annealed in 38 s, f = 26.4128. Structure annealed in 38 s, f = 26.4871. Structure annealed in 38 s, f = 25.6726. Structure annealed in 38 s, f = 22.8447. Structure annealed in 38 s, f = 21.9796. Structure annealed in 40 s, f = 459.614. Structure annealed in 38 s, f = 28.3988. Structure annealed in 38 s, f = 24.4496. Structure annealed in 39 s, f = 60.7315. Structure annealed in 38 s, f = 20.8680. Structure annealed in 38 s, f = 25.9283. Structure annealed in 38 s, f = 24.8657. Structure annealed in 37 s, f = 27.3397. Structure annealed in 38 s, f = 38.8680. Structure annealed in 38 s, f = 30.1471. Structure annealed in 38 s, f = 30.4273. Structure annealed in 38 s, f = 24.3021. Structure annealed in 38 s, f = 22.3210. Structure annealed in 38 s, f = 25.5216. Structure annealed in 38 s, f = 35.0018. Structure annealed in 38 s, f = 20.7397. Structure annealed in 39 s, f = 21.3805. Structure annealed in 39 s, f = 28.5382. Structure annealed in 38 s, f = 35.6340. Structure annealed in 38 s, f = 56.7569. Structure annealed in 38 s, f = 19.5792. Structure annealed in 38 s, f = 30.1731. Structure annealed in 38 s, f = 37.9213. Structure annealed in 38 s, f = 28.0397. Structure annealed in 37 s, f = 22.5586. Structure annealed in 38 s, f = 26.8008. Structure annealed in 38 s, f = 22.2150. Structure annealed in 38 s, f = 26.5275. Structure annealed in 38 s, f = 22.8214. Structure annealed in 39 s, f = 25.0462. Structure annealed in 38 s, f = 28.3926. Structure annealed in 38 s, f = 36.8060. Structure annealed in 38 s, f = 37.6236. Structure annealed in 38 s, f = 22.7293. Structure annealed in 38 s, f = 33.1893. Structure annealed in 38 s, f = 20.8474. Structure annealed in 38 s, f = 27.6120. Structure annealed in 40 s, f = 494.222. Structure annealed in 38 s, f = 23.0260. Structure annealed in 38 s, f = 38.2637. Structure annealed in 38 s, f = 21.5221. Structure annealed in 38 s, f = 24.3053. Structure annealed in 38 s, f = 31.9264. Structure annealed in 38 s, f = 22.5458. Structure annealed in 38 s, f = 25.1703. Structure annealed in 41 s, f = 476.526. Structure annealed in 39 s, f = 26.9236. Structure annealed in 38 s, f = 25.6716. Structure annealed in 37 s, f = 26.1214. Structure annealed in 32 s, f = 23.9912. Structure annealed in 37 s, f = 35.4275. Structure annealed in 30 s, f = 24.8539. 100 structures finished in 648 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 19.58 172 45.2 0.65 3 15.6 0.32 14 295.2 32.00 2 20.74 165 45.8 0.56 8 18.1 0.31 17 303.5 30.46 3 20.85 151 44.5 0.73 6 17.4 0.32 19 318.0 31.16 4 20.87 164 46.1 0.72 7 16.7 0.37 10 267.2 35.05 5 21.20 160 45.6 0.63 9 16.5 0.48 19 304.1 30.25 6 21.38 161 46.0 0.62 8 18.2 0.39 19 301.9 30.83 7 21.39 164 45.8 0.69 6 16.7 0.33 18 326.9 33.16 8 21.52 162 45.8 0.68 9 19.4 0.47 11 272.6 30.39 9 21.68 164 45.9 0.92 10 18.0 0.35 17 323.7 29.94 10 21.73 166 47.3 0.73 7 16.4 0.30 18 295.6 31.43 11 21.98 162 47.6 0.72 9 16.8 0.36 13 281.9 30.17 12 22.01 179 48.7 0.65 10 17.8 0.34 13 294.3 31.45 13 22.08 174 47.4 0.80 7 19.4 0.33 11 268.2 34.89 14 22.22 145 45.1 0.69 8 17.0 0.29 19 332.3 30.28 15 22.27 173 48.8 0.97 8 19.0 0.34 14 280.9 31.05 16 22.32 167 44.7 1.01 9 17.1 0.30 14 302.4 40.09 17 22.40 169 47.0 0.85 7 16.5 0.33 17 315.5 30.95 18 22.54 164 47.8 0.70 12 19.1 0.35 14 309.5 29.99 19 22.55 176 48.7 0.83 9 19.1 0.36 13 297.7 29.85 20 22.56 174 49.3 0.81 10 18.1 0.44 13 273.7 29.83 Ave 21.69 166 46.7 0.75 8 17.7 0.35 15 298.3 31.66 +/- 0.75 8 1.4 0.12 2 1.1 0.05 3 19.1 2.44 Min 19.58 145 44.5 0.56 3 15.6 0.29 10 267.2 29.83 Max 22.56 179 49.3 1.01 12 19.4 0.48 19 332.3 40.09 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, 1402 upper limits, 1648 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 : 812 with multiple volume contributions : 153 eliminated by violation filter : 0 Peaks: selected : 1103 without assignment : 132 with assignment : 971 with unique assignment : 863 with multiple assignment : 108 with reference assignment : 129 with identical reference assignment : 114 with compatible reference assignment : 15 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 842 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.8 HN SER 37 2.5 HN ASP- 44 3.9 HA PHE 45 4.0 HN THR 46 2.9 HN ILE 56 2.6 HN ALA 61 2.9 HN ASP- 62 3.8 HN LEU 73 3.0 HN LYS+ 74 3.9 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 : 1971 with multiple volume contributions : 236 eliminated by violation filter : 0 Peaks: selected : 2700 without assignment : 179 with assignment : 2521 with unique assignment : 2250 with multiple assignment : 271 with reference assignment : 1605 with identical reference assignment : 1427 with compatible reference assignment : 174 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 916 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.6 HA ALA 20 3.0 HA HIS 22 2.9 QD2 LEU 40 3.9 QG2 VAL 41 3.0 QG1 ILE 56 3.0 HA ALA 61 3.0 HA THR 77 3.0 QB ALA 84 4.0 HB ILE 89 2.7 QG2 ILE 89 2.9 HG3 MET 96 3.8 QD1 LEU 104 2.6 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 : 157 with multiple volume contributions : 46 eliminated by violation filter : 0 Peaks: selected : 244 without assignment : 36 with assignment : 208 with unique assignment : 174 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 : 176 Atoms with eliminated volume contribution > 2.5: HD1 TRP 87 3.0 QE PHE 95 3.1 - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1223 of 4522 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.16E+07 set for 2252 atoms. - candid: peaks select " ** list=2" 2700 of 4047 peaks, 3017 of 4522 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 2252 atoms. - candid: peaks select " ** list=3" 244 of 4047 peaks, 282 of 4522 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.44E+07 set for 2252 atoms. - candid: peaks unassign ** Assignment of 4522 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1103 of 4047 peaks, 1211 of 4480 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.32E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=1" 801 upper limits added, 0/1 at lower/upper bound, average 4.09 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 801 upper limits, 893 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 369 46.1% 4.00-4.99 A: 383 47.8% 5.00-5.99 A: 36 4.5% 6.00- A: 0 0.0% All: 801 100.0% - candid: peaks select " ** list=2" 2700 of 4047 peaks, 2993 of 4480 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.45E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1960 upper limits added, 41/26 at lower/upper bound, average 3.65 A. - candid: write upl c13no_edit-cycle6.upl Distance constraint file "c13no_edit-cycle6.upl" written, 1960 upper limits, 2115 assignments. - candid: caltab Distance constraints: -2.99 A: 273 13.9% 3.00-3.99 A: 1153 58.8% 4.00-4.99 A: 476 24.3% 5.00-5.99 A: 58 3.0% 6.00- A: 0 0.0% All: 1960 100.0% - candid: peaks select " ** list=3" 244 of 4047 peaks, 276 of 4480 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 165 upper limits added, 0/3 at lower/upper bound, average 4.61 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 165 upper limits, 197 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 20 12.1% 4.00-4.99 A: 108 65.5% 5.00-5.99 A: 37 22.4% 6.00- A: 0 0.0% All: 165 100.0% - candid: distance delete 197 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 801 upper limits, 893 assignments. - candid: read upl c13no_edit-cycle6.upl append Distance constraint file "c13no_edit-cycle6.upl" read, 1960 upper limits, 2115 assignments. - candid: distance unique 895 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 165 upper limits, 197 assignments. - candid: distance unique 54 duplicate distance constraints deleted. - candid: distance multiple 664 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1313 upper limits, 1505 assignments. - candid: caltab Distance constraints: -2.99 A: 73 5.6% 3.00-3.99 A: 645 49.1% 4.00-4.99 A: 521 39.7% 5.00-5.99 A: 74 5.6% 6.00- A: 0 0.0% All: 1313 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, 1313 upper limits, 1505 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 23948). Structure annealed in 36 s, f = 9.69064. Structure annealed in 37 s, f = 14.7969. Structure annealed in 37 s, f = 11.9768. Structure annealed in 36 s, f = 11.5085. Structure annealed in 36 s, f = 13.7755. Structure annealed in 37 s, f = 36.1587. Structure annealed in 36 s, f = 13.0991. Structure annealed in 37 s, f = 9.89614. Structure annealed in 37 s, f = 14.8264. Structure annealed in 36 s, f = 15.5169. Structure annealed in 37 s, f = 10.6323. Structure annealed in 37 s, f = 11.7741. Structure annealed in 37 s, f = 11.1699. Structure annealed in 37 s, f = 10.9074. Structure annealed in 37 s, f = 10.9677. Structure annealed in 37 s, f = 10.6025. Structure annealed in 37 s, f = 10.4566. Structure annealed in 37 s, f = 10.9606. Structure annealed in 36 s, f = 10.0355. Structure annealed in 36 s, f = 13.1666. Structure annealed in 36 s, f = 8.75432. Structure annealed in 38 s, f = 12.1146. Structure annealed in 37 s, f = 13.5283. Structure annealed in 37 s, f = 10.3426. Structure annealed in 37 s, f = 16.0327. Structure annealed in 37 s, f = 12.3297. Structure annealed in 37 s, f = 9.45622. Structure annealed in 37 s, f = 14.2037. Structure annealed in 37 s, f = 13.2848. Structure annealed in 37 s, f = 12.1556. Structure annealed in 37 s, f = 13.3277. Structure annealed in 37 s, f = 11.8675. Structure annealed in 36 s, f = 11.6375. Structure annealed in 37 s, f = 9.11903. Structure annealed in 37 s, f = 10.0551. Structure annealed in 37 s, f = 14.0307. Structure annealed in 37 s, f = 41.5403. Structure annealed in 36 s, f = 13.4445. Structure annealed in 37 s, f = 11.2316. Structure annealed in 37 s, f = 14.8199. Structure annealed in 37 s, f = 10.5057. Structure annealed in 38 s, f = 13.4653. Structure annealed in 36 s, f = 12.7323. Structure annealed in 36 s, f = 15.9015. Structure annealed in 37 s, f = 20.0304. Structure annealed in 37 s, f = 10.2224. Structure annealed in 36 s, f = 9.40096. Structure annealed in 37 s, f = 8.65619. Structure annealed in 37 s, f = 13.7234. Structure annealed in 36 s, f = 17.3863. Structure annealed in 37 s, f = 9.25893. Structure annealed in 39 s, f = 374.122. Structure annealed in 38 s, f = 12.4960. Structure annealed in 37 s, f = 11.7345. Structure annealed in 36 s, f = 15.1354. Structure annealed in 36 s, f = 11.8182. Structure annealed in 37 s, f = 12.7722. Structure annealed in 37 s, f = 16.3936. Structure annealed in 38 s, f = 35.4300. Structure annealed in 37 s, f = 9.00906. Structure annealed in 36 s, f = 12.8329. Structure annealed in 37 s, f = 13.3745. Structure annealed in 36 s, f = 12.1206. Structure annealed in 36 s, f = 9.40165. Structure annealed in 36 s, f = 10.7255. Structure annealed in 37 s, f = 11.9747. Structure annealed in 36 s, f = 10.4169. Structure annealed in 36 s, f = 9.74858. Structure annealed in 36 s, f = 11.4542. Structure annealed in 37 s, f = 11.3451. Structure annealed in 37 s, f = 9.69108. Structure annealed in 37 s, f = 13.8474. Structure annealed in 37 s, f = 12.6175. Structure annealed in 36 s, f = 27.2411. Structure annealed in 37 s, f = 10.2164. Structure annealed in 37 s, f = 12.4910. Structure annealed in 37 s, f = 12.4592. Structure annealed in 37 s, f = 12.2819. Structure annealed in 37 s, f = 11.8714. Structure annealed in 36 s, f = 16.3904. Structure annealed in 36 s, f = 8.58941. Structure annealed in 37 s, f = 8.48879. Structure annealed in 37 s, f = 9.46472. Structure annealed in 37 s, f = 9.50436. Structure annealed in 36 s, f = 15.0508. Structure annealed in 36 s, f = 12.8963. Structure annealed in 39 s, f = 355.554. Structure annealed in 37 s, f = 66.1672. Structure annealed in 37 s, f = 10.2860. Structure annealed in 38 s, f = 16.8849. Structure annealed in 37 s, f = 12.3990. Structure annealed in 39 s, f = 411.814. Structure annealed in 37 s, f = 12.4114. Structure annealed in 37 s, f = 9.40171. Structure annealed in 37 s, f = 9.64067. Structure annealed in 37 s, f = 14.1573. Structure annealed in 36 s, f = 13.8984. Structure annealed in 36 s, f = 9.07685. Structure annealed in 32 s, f = 358.676. Structure annealed in 30 s, f = 10.7656. 100 structures finished in 624 s (6 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.49 66 18.6 0.64 2 7.9 0.22 6 186.5 26.85 2 8.59 69 19.2 0.56 2 7.7 0.24 7 192.9 26.06 3 8.66 65 19.0 0.55 3 8.6 0.23 7 200.2 30.18 4 8.75 67 19.4 0.58 4 9.8 0.24 7 207.4 25.99 5 9.01 74 19.2 0.59 3 9.3 0.31 6 196.1 28.62 6 9.08 70 19.5 0.64 2 9.3 0.28 9 214.1 28.31 7 9.12 77 20.7 0.65 2 8.9 0.26 6 190.1 26.26 8 9.26 82 21.2 0.59 3 8.9 0.31 5 188.3 26.76 9 9.40 77 20.2 0.60 3 10.0 0.27 6 211.9 28.42 10 9.40 72 20.3 0.58 4 10.1 0.27 9 198.7 27.76 11 9.40 69 20.6 0.74 2 9.0 0.21 5 183.2 26.97 12 9.46 76 20.1 0.56 6 9.8 0.33 7 211.7 26.89 13 9.46 76 21.3 0.71 2 9.2 0.23 6 170.1 29.64 14 9.50 80 21.1 0.57 3 9.2 0.26 6 201.8 28.17 15 9.64 67 19.7 0.68 4 9.5 0.30 9 205.8 27.28 16 9.69 70 20.7 0.63 5 10.1 0.26 9 225.6 28.22 17 9.69 80 21.6 0.58 3 10.2 0.26 7 200.5 28.63 18 9.75 85 21.8 0.74 3 9.2 0.31 6 200.5 27.32 19 9.90 75 20.4 0.68 3 10.1 0.27 9 203.8 28.09 20 10.04 76 21.5 0.57 4 9.7 0.26 8 201.9 27.89 Ave 9.31 74 20.3 0.62 3 9.3 0.27 7 199.6 27.72 +/- 0.43 6 0.9 0.06 1 0.7 0.03 1 12.0 1.09 Min 8.49 65 18.6 0.55 2 7.7 0.21 5 170.1 25.99 Max 10.04 85 21.8 0.74 6 10.2 0.33 9 225.6 30.18 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, 1313 upper limits, 1505 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 : 958 with multiple volume contributions : 0 eliminated by violation filter : 7 Peaks: selected : 1103 without assignment : 136 with assignment : 967 with unique assignment : 967 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 : 838 Atoms with eliminated volume contribution > 2.5: HN GLU- 29 2.9 HN ALA 34 2.9 HN ASP- 44 3.2 HA PHE 45 4.0 HN ILE 56 2.6 HN ALA 61 2.9 HN LEU 73 4.5 HN LYS+ 74 2.9 HN LEU 80 3.0 HN LYS+ 102 5.7 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 : 2200 with multiple volume contributions : 0 eliminated by violation filter : 7 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 : 1584 with compatible reference assignment : 0 with incompatible reference assignment : 21 with additional reference assignment : 0 with additional assignment : 909 Atoms with eliminated volume contribution > 2.5: HA ALA 20 3.0 HA HIS 22 2.9 HA ASN 28 2.7 QD2 LEU 40 4.6 QG2 ILE 56 2.6 QG1 ILE 56 2.9 HA ALA 61 2.8 QD1 LEU 73 3.0 HA THR 77 2.6 QB ALA 84 3.2 HB ILE 89 2.6 QG2 ILE 89 2.6 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 3.67E+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 1.22E+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 2.80E+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, 925 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" 796 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, 796 upper limits, 796 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 310 38.9% 4.00-4.99 A: 398 50.0% 5.00-5.99 A: 75 9.4% 6.00- A: 0 0.0% All: 796 100.0% - 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, 2408 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 4.60E+06 set for 2252 atoms. - candid: peaks calibrate " ** list=2" 1948 upper limits added, 41/27 at lower/upper bound, average 3.66 A. - candid: write upl c13no_edit-cycle7.upl Distance constraint file "c13no_edit-cycle7.upl" written, 1948 upper limits, 1948 assignments. - candid: caltab Distance constraints: -2.99 A: 265 13.6% 3.00-3.99 A: 1125 57.8% 4.00-4.99 A: 500 25.7% 5.00-5.99 A: 58 3.0% 6.00- A: 0 0.0% All: 1948 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, 196 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 1.14E+07 set for 2252 atoms. - candid: peaks calibrate " ** list=3" 164 upper limits added, 0/1 at lower/upper bound, average 4.52 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 164 upper limits, 164 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 22 13.4% 4.00-4.99 A: 116 70.7% 5.00-5.99 A: 26 15.9% 6.00- A: 0 0.0% All: 164 100.0% - candid: distance delete 164 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 796 upper limits, 796 assignments. - candid: read upl c13no_edit-cycle7.upl append Distance constraint file "c13no_edit-cycle7.upl" read, 1948 upper limits, 1948 assignments. - candid: distance unique 964 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 164 upper limits, 164 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: distance multiple 638 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1246 upper limits, 1246 assignments. - candid: caltab Distance constraints: -2.99 A: 70 5.6% 3.00-3.99 A: 574 46.1% 4.00-4.99 A: 508 40.8% 5.00-5.99 A: 94 7.5% 6.00- A: 0 0.0% All: 1246 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, 1246 upper limits, 1246 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 23948). Structure annealed in 35 s, f = 11.3452. Structure annealed in 36 s, f = 18.2887. Structure annealed in 36 s, f = 9.89449. Structure annealed in 36 s, f = 9.06914. Structure annealed in 36 s, f = 15.1740. Structure annealed in 36 s, f = 11.9544. Structure annealed in 35 s, f = 10.1786. Structure annealed in 35 s, f = 18.7201. Structure annealed in 36 s, f = 17.5693. Structure annealed in 36 s, f = 10.7073. Structure annealed in 36 s, f = 11.2007. Structure annealed in 36 s, f = 12.8338. Structure annealed in 35 s, f = 9.58906. Structure annealed in 35 s, f = 10.6127. Structure annealed in 35 s, f = 13.4798. Structure annealed in 36 s, f = 13.9535. Structure annealed in 36 s, f = 18.6553. Structure annealed in 36 s, f = 10.5115. Structure annealed in 35 s, f = 14.2480. Structure annealed in 35 s, f = 9.72007. Structure annealed in 35 s, f = 12.2998. Structure annealed in 36 s, f = 13.8055. Structure annealed in 36 s, f = 13.0008. Structure annealed in 36 s, f = 12.7904. Structure annealed in 35 s, f = 16.9070. Structure annealed in 35 s, f = 13.4294. Structure annealed in 35 s, f = 14.2661. Structure annealed in 36 s, f = 14.2577. Structure annealed in 36 s, f = 45.3241. Structure annealed in 36 s, f = 11.7433. Structure annealed in 35 s, f = 13.5974. Structure annealed in 35 s, f = 9.04558. Structure annealed in 35 s, f = 12.6982. Structure annealed in 36 s, f = 11.4628. Structure annealed in 36 s, f = 10.3126. Structure annealed in 36 s, f = 10.6916. Structure annealed in 35 s, f = 11.5348. Structure annealed in 35 s, f = 11.4753. Structure annealed in 35 s, f = 12.0380. Structure annealed in 35 s, f = 12.3919. Structure annealed in 36 s, f = 11.9266. Structure annealed in 36 s, f = 11.2595. Structure annealed in 35 s, f = 10.2180. Structure annealed in 36 s, f = 17.4182. Structure annealed in 35 s, f = 11.2590. Structure annealed in 35 s, f = 15.3972. Structure annealed in 36 s, f = 12.0996. Structure annealed in 36 s, f = 9.18140. Structure annealed in 35 s, f = 13.1394. Structure annealed in 35 s, f = 10.5577. Structure annealed in 36 s, f = 10.4421. Structure annealed in 36 s, f = 11.0725. Structure annealed in 36 s, f = 42.3879. Structure annealed in 36 s, f = 12.0015. Structure annealed in 35 s, f = 16.8792. Structure annealed in 36 s, f = 17.3551. Structure annealed in 36 s, f = 12.0110. Structure annealed in 35 s, f = 10.4281. Structure annealed in 36 s, f = 11.7576. Structure annealed in 36 s, f = 12.8489. Structure annealed in 37 s, f = 314.156. Structure annealed in 35 s, f = 11.3845. Structure annealed in 35 s, f = 29.0388. Structure annealed in 35 s, f = 16.6974. Structure annealed in 35 s, f = 13.4076. Structure annealed in 36 s, f = 8.75392. Structure annealed in 35 s, f = 11.6353. Structure annealed in 35 s, f = 16.9609. Structure annealed in 35 s, f = 9.96459. Structure annealed in 36 s, f = 9.95871. Structure annealed in 36 s, f = 23.5379. Structure annealed in 36 s, f = 23.2765. Structure annealed in 35 s, f = 13.9022. Structure annealed in 35 s, f = 11.2503. Structure annealed in 35 s, f = 12.9031. Structure annealed in 35 s, f = 10.0794. Structure annealed in 36 s, f = 9.40389. Structure annealed in 36 s, f = 10.0902. Structure annealed in 35 s, f = 9.80552. Structure annealed in 35 s, f = 11.4230. Structure annealed in 35 s, f = 12.1966. Structure annealed in 36 s, f = 16.5254. Structure annealed in 36 s, f = 12.8653. Structure annealed in 36 s, f = 9.87517. Structure annealed in 35 s, f = 11.4089. Structure annealed in 35 s, f = 13.7996. Structure annealed in 35 s, f = 13.0693. Structure annealed in 36 s, f = 11.2166. Structure annealed in 36 s, f = 9.54097. Structure annealed in 36 s, f = 31.2974. Structure annealed in 35 s, f = 16.7125. Structure annealed in 35 s, f = 12.3458. Structure annealed in 35 s, f = 14.2624. Structure annealed in 36 s, f = 12.6442. Structure annealed in 36 s, f = 15.3055. Structure annealed in 36 s, f = 11.8659. Structure annealed in 36 s, f = 12.0757. Structure annealed in 37 s, f = 335.949. Structure annealed in 31 s, f = 10.8367. Structure annealed in 29 s, f = 12.1916. 100 structures finished in 604 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 8.75 80 20.5 0.76 1 8.2 0.27 6 185.0 27.51 2 9.05 79 21.3 0.76 0 7.4 0.18 8 194.4 27.84 3 9.07 77 20.8 0.76 3 8.7 0.24 4 179.5 26.18 4 9.18 77 21.3 0.75 0 8.3 0.19 5 196.1 29.17 5 9.40 76 21.5 0.74 1 8.7 0.26 5 193.1 26.52 6 9.54 79 21.3 0.75 1 8.6 0.28 9 226.0 27.90 7 9.59 80 21.4 0.76 2 8.9 0.28 7 212.8 27.29 8 9.72 79 22.3 0.76 4 8.4 0.25 7 175.3 26.86 9 9.81 67 20.9 0.74 3 9.5 0.26 10 219.7 27.29 10 9.88 78 22.5 0.76 2 9.8 0.21 4 197.6 26.42 11 9.89 91 22.5 0.76 2 9.3 0.23 8 187.8 26.94 12 9.96 71 21.2 0.76 4 9.3 0.26 6 174.8 28.96 13 9.96 77 22.0 0.76 4 9.2 0.25 12 210.1 27.17 14 10.08 80 21.8 0.76 2 9.9 0.29 7 211.2 27.13 15 10.09 64 21.6 0.75 2 8.0 0.30 10 198.8 26.65 16 10.18 76 21.8 0.77 2 8.9 0.26 6 211.7 26.79 17 10.22 81 21.9 0.76 5 9.8 0.28 7 205.3 27.20 18 10.31 93 24.5 0.76 2 9.8 0.26 6 185.2 28.93 19 10.43 85 22.8 0.76 3 9.0 0.31 6 196.4 27.59 20 10.44 85 22.2 0.76 2 9.9 0.26 9 219.3 28.04 Ave 9.78 79 21.8 0.76 2 9.0 0.26 7 199.0 27.42 +/- 0.47 7 0.9 0.01 1 0.7 0.03 2 14.7 0.83 Min 8.75 64 20.5 0.74 0 7.4 0.18 4 174.8 26.18 Max 10.44 93 24.5 0.77 5 9.9 0.31 12 226.0 29.17 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 00:18:05