07-Jan-2005 22:06:35 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 "bc019267.seq" read, 67 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID: candid peaks=n15no,c13no,c13noar prot=bc019267 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 LEU 54 1.857 1.628 0.229 1 HB2 PHE 60 2.562 2.909 0.509 10 QE TYR 87 6.952 6.862 0.091 4 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 314 1 0.350 HB2 PHE 60 323 1 0.179 HB2 PHE 60 326 1 0.509 HB2 PHE 60 400 1 -0.229 HB3 LEU 54 441 1 0.488 HB2 PHE 60 464 1 0.201 HB2 PHE 60 466 1 0.353 HB2 PHE 60 745 1 0.481 HB2 PHE 60 875 1 0.345 HB2 PHE 60 880 1 0.158 HB2 PHE 60 1151 1 -0.089 QE TYR 87 1151 2 -0.091 QE TYR 87 1297 1 -0.089 QE TYR 87 1297 2 -0.091 QE TYR 87 14 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.987 0.067 13 HB3 LEU 54 1.857 1.857 0.237 16 HB2 PHE 60 2.562 2.562 0.195 14 CA THR 64 57.728 66.776 9.048 6 QE TYR 87 6.952 6.896 0.161 4 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 703 1 0.195 HB2 PHE 60 768 2 -0.067 HG3 PRO 46 835 3 9.024 CA THR 64 837 3 9.048 CA THR 64 907 1 -0.237 HB3 LEU 54 1114 2 -0.191 HB3 LEU 54 1330 2 -0.060 HG3 PRO 46 1331 2 -0.060 HG3 PRO 46 1332 1 -0.054 HG3 PRO 46 1332 2 -0.060 HG3 PRO 46 1333 1 -0.045 HG3 PRO 46 1347 2 -0.187 HB3 LEU 54 1351 1 -0.194 HB3 LEU 54 1416 3 9.024 CA THR 64 1556 1 -0.066 HG3 PRO 46 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 1803 1 -0.118 QE TYR 87 1880 3 9.048 CA THR 64 1882 3 9.048 CA THR 64 1893 3 9.048 CA THR 64 1896 1 0.116 HB2 PHE 60 2260 1 -0.161 QE TYR 87 23 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 HB2 PHE 60 2.562 2.760 0.336 3 QE TYR 87 6.952 6.829 0.123 1 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 74 1 -0.123 QE TYR 87 98 1 -0.072 HG3 PRO 46 107 1 0.336 HB2 PHE 60 108 1 0.159 HB2 PHE 60 153 1 0.198 HB2 PHE 60 5 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3059 peaks set. - candid:loadlists: peaks select none 0 of 3059 peaks, 0 of 3059 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3059 peaks deleted. - candid:loadlists: peaks select "! *, *" 3059 of 3059 peaks, 3059 of 3059 assignments selected. - candid: peaks select " ** list=1" 1033 of 3059 peaks, 2753 of 7867 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.37E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 593 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 593 upper limits, 2307 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.9% 3.00-3.99 A: 310 52.3% 4.00-4.99 A: 258 43.5% 5.00-5.99 A: 8 1.3% 6.00- A: 0 0.0% All: 593 100.0% - candid: peaks select " ** list=2" 1799 of 3059 peaks, 4600 of 7867 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.94E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1053 upper limits added, 24/13 at lower/upper bound, average 3.80 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 1053 upper limits, 3746 assignments. - candid: caltab Distance constraints: -2.99 A: 128 12.2% 3.00-3.99 A: 512 48.6% 4.00-4.99 A: 379 36.0% 5.00-5.99 A: 34 3.2% 6.00- A: 0 0.0% All: 1053 100.0% - candid: peaks select " ** list=3" 227 of 3059 peaks, 514 of 7867 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.80E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 107 upper limits added, 3/0 at lower/upper bound, average 3.46 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 107 upper limits, 393 assignments. - candid: caltab Distance constraints: -2.99 A: 15 14.0% 3.00-3.99 A: 81 75.7% 4.00-4.99 A: 11 10.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 107 100.0% - candid: distance delete 393 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 593 upper limits, 2307 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 1053 upper limits, 3746 assignments. - candid: distance unique 68 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 107 upper limits, 393 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 211 of 1677 distance constraints, 676 of 6251 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 211 constraints: 3 unchanged, 208 combined, 0 deleted. - candid: distance select "*, *" 1677 of 1677 distance constraints, 6967 of 6967 assignments selected. - candid: distance multiple 474 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1203 upper limits, 5473 assignments. - candid: caltab Distance constraints: -2.99 A: 90 7.5% 3.00-3.99 A: 647 53.8% 4.00-4.99 A: 439 36.5% 5.00-5.99 A: 26 2.2% 6.00- A: 0 0.0% All: 1203 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1203 upper limits, 5473 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 31 s, f = 187.050. Structure annealed in 31 s, f = 209.198. Structure annealed in 32 s, f = 220.182. Structure annealed in 32 s, f = 217.694. Structure annealed in 32 s, f = 194.236. Structure annealed in 32 s, f = 202.036. Structure annealed in 31 s, f = 213.757. Structure annealed in 31 s, f = 208.331. Structure annealed in 32 s, f = 208.228. Structure annealed in 32 s, f = 229.502. Structure annealed in 31 s, f = 163.272. Structure annealed in 31 s, f = 165.688. Structure annealed in 32 s, f = 231.515. Structure annealed in 31 s, f = 188.063. Structure annealed in 31 s, f = 159.433. Structure annealed in 32 s, f = 170.724. Structure annealed in 31 s, f = 186.659. Structure annealed in 32 s, f = 208.029. Structure annealed in 31 s, f = 146.434. Structure annealed in 31 s, f = 199.081. Structure annealed in 31 s, f = 187.662. Structure annealed in 31 s, f = 221.925. Structure annealed in 31 s, f = 151.889. Structure annealed in 31 s, f = 239.200. Structure annealed in 31 s, f = 180.922. Structure annealed in 31 s, f = 208.491. Structure annealed in 31 s, f = 154.209. Structure annealed in 31 s, f = 165.893. Structure annealed in 32 s, f = 229.563. Structure annealed in 31 s, f = 229.319. Structure annealed in 31 s, f = 214.380. Structure annealed in 32 s, f = 249.261. Structure annealed in 32 s, f = 163.407. Structure annealed in 31 s, f = 241.000. Structure annealed in 32 s, f = 151.315. Structure annealed in 32 s, f = 274.244. Structure annealed in 32 s, f = 186.476. Structure annealed in 32 s, f = 260.522. Structure annealed in 32 s, f = 214.575. Structure annealed in 31 s, f = 177.285. Structure annealed in 32 s, f = 192.042. Structure annealed in 32 s, f = 224.542. Structure annealed in 32 s, f = 237.548. Structure annealed in 31 s, f = 278.713. Structure annealed in 31 s, f = 173.146. Structure annealed in 31 s, f = 149.240. Structure annealed in 31 s, f = 150.134. Structure annealed in 31 s, f = 183.916. Structure annealed in 30 s, f = 200.280. Structure annealed in 31 s, f = 166.958. Structure annealed in 31 s, f = 161.956. Structure annealed in 31 s, f = 194.568. Structure annealed in 31 s, f = 170.286. Structure annealed in 32 s, f = 238.252. Structure annealed in 32 s, f = 194.842. Structure annealed in 32 s, f = 213.955. Structure annealed in 32 s, f = 182.563. Structure annealed in 31 s, f = 144.690. Structure annealed in 32 s, f = 203.110. Structure annealed in 32 s, f = 177.056. Structure annealed in 31 s, f = 165.728. Structure annealed in 32 s, f = 184.092. Structure annealed in 32 s, f = 173.634. Structure annealed in 32 s, f = 265.588. Structure annealed in 31 s, f = 291.049. Structure annealed in 32 s, f = 240.579. Structure annealed in 31 s, f = 203.808. Structure annealed in 31 s, f = 207.581. Structure annealed in 32 s, f = 207.694. Structure annealed in 31 s, f = 216.688. Structure annealed in 32 s, f = 239.186. Structure annealed in 31 s, f = 197.077. Structure annealed in 31 s, f = 190.709. Structure annealed in 31 s, f = 189.453. Structure annealed in 31 s, f = 194.309. Structure annealed in 31 s, f = 227.598. Structure annealed in 32 s, f = 218.136. Structure annealed in 32 s, f = 170.257. Structure annealed in 32 s, f = 243.183. Structure annealed in 32 s, f = 278.339. Structure annealed in 32 s, f = 189.681. Structure annealed in 32 s, f = 193.183. Structure annealed in 31 s, f = 267.151. Structure annealed in 32 s, f = 243.274. Structure annealed in 32 s, f = 220.090. Structure annealed in 32 s, f = 193.581. Structure annealed in 31 s, f = 150.430. Structure annealed in 32 s, f = 235.633. Structure annealed in 31 s, f = 185.112. Structure annealed in 31 s, f = 205.563. Structure annealed in 31 s, f = 214.045. Structure annealed in 31 s, f = 202.323. Structure annealed in 31 s, f = 302.025. Structure annealed in 31 s, f = 166.304. Structure annealed in 31 s, f = 173.229. Structure annealed in 32 s, f = 249.364. Structure annealed in 31 s, f = 168.664. Structure annealed in 31 s, f = 216.579. Structure annealed in 31 s, f = 274.060. Structure annealed in 31 s, f = 223.871. 100 structures finished in 157 s (1 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 1 144.69 7 124.8 2.94 116 65.5 0.88 34 416.6 27.78 2 146.43 12 124.1 2.94 92 54.8 0.62 29 430.1 29.20 3 149.24 12 122.9 3.61 95 55.2 0.63 27 396.5 25.47 4 150.13 13 118.3 2.91 92 55.9 0.72 26 471.0 56.49 5 150.43 9 132.0 2.39 103 61.2 0.77 32 506.2 33.53 6 151.32 10 119.1 4.02 103 65.3 0.85 34 455.3 26.56 7 151.89 8 135.4 2.99 89 57.4 0.77 29 394.0 30.17 8 154.21 11 129.0 2.32 109 68.5 0.76 30 520.3 42.20 9 159.43 11 136.5 3.39 119 68.4 0.81 33 378.6 19.38 10 161.96 7 135.6 3.64 112 66.2 0.82 24 419.9 40.92 11 163.27 11 132.9 3.70 109 63.1 0.81 30 418.1 28.25 12 163.41 9 143.6 1.99 114 60.1 0.83 39 608.8 50.80 13 165.69 12 131.5 3.07 111 64.7 0.88 35 465.6 31.16 14 165.73 4 143.6 2.05 141 77.7 0.66 30 492.8 39.19 15 165.89 7 137.5 2.44 123 71.5 0.89 28 477.8 38.25 16 166.30 7 134.9 2.52 118 70.0 1.09 30 497.5 32.62 17 166.96 13 144.2 2.84 103 60.2 0.67 31 500.8 47.31 18 168.66 10 147.9 1.76 109 63.6 0.81 25 458.7 45.34 19 170.26 12 148.8 1.92 125 72.0 0.90 30 390.4 27.72 20 170.29 10 135.0 2.57 122 73.2 0.79 34 543.1 39.25 Ave 159.31 10 133.9 2.80 110 64.7 0.80 31 462.1 35.58 +/- 8.33 2 8.8 0.63 13 6.2 0.11 4 57.2 9.31 Min 144.69 4 118.3 1.76 89 54.8 0.62 24 378.6 19.38 Max 170.29 13 148.8 4.02 141 77.7 1.09 39 608.8 56.49 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 bc019267.seq Sequence file "bc019267.seq" read, 67 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, 1203 upper limits, 5473 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3059 peaks set. - candid:loadlists: peaks select none 0 of 3059 peaks, 0 of 3059 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3059 peaks deleted. - candid:loadlists: peaks select "! *, *" 3059 of 3059 peaks, 3059 of 3059 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 : 1033 with diagonal assignment : 82 without assignment possibility : 269 with one assignment possibility : 29 with multiple assignment possibilities : 653 with given assignment possibilities : 0 with unique volume contribution : 146 with multiple volume contributions : 536 eliminated by violation filter : 0 Peaks: selected : 1033 without assignment : 345 with assignment : 688 with unique assignment : 219 with multiple assignment : 469 with reference assignment : 603 with identical reference assignment : 211 with compatible reference assignment : 381 with incompatible reference assignment : 10 with additional reference assignment : 1 with additional assignment : 86 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 4.8 HN PHE 41 2.5 HN ASP- 42 4.0 HN GLY 48 3.2 HN ALA 55 4.0 HN ALA 57 2.9 HD22 ASN 65 2.8 HN GLU- 85 5.9 HN GLU- 93 3.0 HN ALA 95 3.8 HN ALA 96 7.0 HN GLY 97 4.0 HN TYR 101 6.0 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 325 with multiple volume contributions : 840 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 495 with assignment : 1304 with unique assignment : 460 with multiple assignment : 844 with reference assignment : 1126 with identical reference assignment : 427 with compatible reference assignment : 688 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 181 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 4.4 HA GLU- 40 4.2 HB2 ASP- 44 3.1 HG3 PRO 46 3.7 HG2 GLU- 93 5.3 HA ALA 96 3.1 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 28 with multiple volume contributions : 88 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 38 with multiple assignment : 83 with reference assignment : 92 with identical reference assignment : 35 with compatible reference assignment : 54 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1033 of 3059 peaks, 2168 of 6668 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3059 peaks, 4020 of 6668 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.01E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3059 peaks, 480 of 6668 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.19E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 6668 peaks deleted. - candid: peaks select ** 3059 of 3059 peaks, 3059 of 3059 assignments selected. - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1906 of 6055 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.33E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 583 upper limits added, 0/1 at lower/upper bound, average 4.17 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 583 upper limits, 1450 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 240 41.2% 4.00-4.99 A: 304 52.1% 5.00-5.99 A: 34 5.8% 6.00- A: 0 0.0% All: 583 100.0% - candid: peaks select " ** list=2" 1799 of 3059 peaks, 3684 of 6055 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.69E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1050 upper limits added, 15/33 at lower/upper bound, average 4.16 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1050 upper limits, 2827 assignments. - candid: caltab Distance constraints: -2.99 A: 66 6.3% 3.00-3.99 A: 348 33.1% 4.00-4.99 A: 497 47.3% 5.00-5.99 A: 139 13.2% 6.00- A: 0 0.0% All: 1050 100.0% - candid: peaks select " ** list=3" 227 of 3059 peaks, 465 of 6055 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.15E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 106 upper limits added, 0/17 at lower/upper bound, average 4.84 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 106 upper limits, 343 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.9% 3.00-3.99 A: 10 9.4% 4.00-4.99 A: 47 44.3% 5.00-5.99 A: 48 45.3% 6.00- A: 0 0.0% All: 106 100.0% - candid: distance delete 343 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 583 upper limits, 1450 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1050 upper limits, 2827 assignments. - candid: distance unique 136 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 106 upper limits, 343 assignments. - candid: distance unique 11 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 167 of 1592 distance constraints, 454 of 4399 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 167 constraints: 3 unchanged, 164 combined, 0 deleted. - candid: distance select "*, *" 1592 of 1592 distance constraints, 4844 of 4844 assignments selected. - candid: distance multiple 528 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1064 upper limits, 3646 assignments. - candid: caltab Distance constraints: -2.99 A: 33 3.1% 3.00-3.99 A: 321 30.2% 4.00-4.99 A: 577 54.2% 5.00-5.99 A: 133 12.5% 6.00- A: 0 0.0% All: 1064 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1064 upper limits, 3646 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 23 s, f = 71.5777. Structure annealed in 22 s, f = 48.6690. Structure annealed in 24 s, f = 47.1001. Structure annealed in 24 s, f = 65.8610. Structure annealed in 24 s, f = 108.362. Structure annealed in 23 s, f = 80.3553. Structure annealed in 23 s, f = 72.8737. Structure annealed in 23 s, f = 43.8784. Structure annealed in 24 s, f = 80.5445. Structure annealed in 24 s, f = 60.7358. Structure annealed in 23 s, f = 44.2014. Structure annealed in 24 s, f = 77.9746. Structure annealed in 23 s, f = 61.8483. Structure annealed in 23 s, f = 43.6954. Structure annealed in 23 s, f = 54.0016. Structure annealed in 24 s, f = 83.9483. Structure annealed in 24 s, f = 65.7591. Structure annealed in 24 s, f = 77.8928. Structure annealed in 23 s, f = 77.3075. Structure annealed in 23 s, f = 73.1998. Structure annealed in 23 s, f = 56.0679. Structure annealed in 23 s, f = 57.0445. Structure annealed in 23 s, f = 69.3569. Structure annealed in 23 s, f = 52.6715. Structure annealed in 23 s, f = 48.2077. Structure annealed in 23 s, f = 42.2064. Structure annealed in 24 s, f = 51.9593. Structure annealed in 24 s, f = 50.1026. Structure annealed in 23 s, f = 41.0564. Structure annealed in 23 s, f = 62.7723. Structure annealed in 23 s, f = 58.6931. Structure annealed in 23 s, f = 57.4883. Structure annealed in 23 s, f = 65.2443. Structure annealed in 23 s, f = 53.0206. Structure annealed in 23 s, f = 51.8693. Structure annealed in 23 s, f = 44.2226. Structure annealed in 23 s, f = 89.0313. Structure annealed in 23 s, f = 51.0625. Structure annealed in 23 s, f = 57.0071. Structure annealed in 23 s, f = 48.4854. Structure annealed in 23 s, f = 48.2670. Structure annealed in 23 s, f = 56.2775. Structure annealed in 23 s, f = 50.0020. Structure annealed in 23 s, f = 54.4678. Structure annealed in 23 s, f = 50.3588. Structure annealed in 23 s, f = 70.0270. Structure annealed in 23 s, f = 56.1790. Structure annealed in 23 s, f = 42.8749. Structure annealed in 22 s, f = 43.0301. Structure annealed in 23 s, f = 46.2925. Structure annealed in 23 s, f = 50.4381. Structure annealed in 24 s, f = 65.7117. Structure annealed in 23 s, f = 74.9686. Structure annealed in 23 s, f = 54.3285. Structure annealed in 23 s, f = 56.3817. Structure annealed in 23 s, f = 100.201. Structure annealed in 23 s, f = 44.2057. Structure annealed in 23 s, f = 70.4626. Structure annealed in 23 s, f = 57.5251. Structure annealed in 23 s, f = 40.9149. Structure annealed in 23 s, f = 54.4830. Structure annealed in 23 s, f = 55.0519. Structure annealed in 23 s, f = 67.4333. Structure annealed in 23 s, f = 55.8424. Structure annealed in 23 s, f = 60.6651. Structure annealed in 23 s, f = 86.6156. Structure annealed in 23 s, f = 57.7197. Structure annealed in 23 s, f = 59.4553. Structure annealed in 23 s, f = 59.6292. Structure annealed in 23 s, f = 66.4830. Structure annealed in 23 s, f = 40.4014. Structure annealed in 23 s, f = 64.3712. Structure annealed in 23 s, f = 104.111. Structure annealed in 23 s, f = 111.893. Structure annealed in 24 s, f = 47.2446. Structure annealed in 24 s, f = 55.9348. Structure annealed in 24 s, f = 66.6237. Structure annealed in 23 s, f = 56.7695. Structure annealed in 23 s, f = 82.0543. Structure annealed in 23 s, f = 54.6327. Structure annealed in 23 s, f = 58.0323. Structure annealed in 23 s, f = 44.2942. Structure annealed in 24 s, f = 56.6813. Structure annealed in 23 s, f = 58.0617. Structure annealed in 23 s, f = 50.1305. Structure annealed in 23 s, f = 68.9006. Structure annealed in 23 s, f = 59.8311. Structure annealed in 23 s, f = 90.5538. Structure annealed in 24 s, f = 93.4452. Structure annealed in 23 s, f = 65.9107. Structure annealed in 23 s, f = 49.0471. Structure annealed in 23 s, f = 46.5815. Structure annealed in 23 s, f = 64.7528. Structure annealed in 23 s, f = 50.0401. Structure annealed in 23 s, f = 63.4178. Structure annealed in 23 s, f = 57.5305. Structure annealed in 23 s, f = 51.4052. Structure annealed in 23 s, f = 85.6832. Structure annealed in 20 s, f = 50.1028. Structure annealed in 20 s, f = 58.8832. 100 structures finished in 116 s (1 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 40.40 10 49.8 1.54 39 27.6 0.41 16 202.3 17.15 2 40.91 9 45.7 1.81 26 26.8 0.57 21 256.9 20.73 3 41.06 8 48.7 1.44 36 27.5 0.63 20 223.9 13.27 4 42.21 8 51.4 1.44 36 26.9 0.45 19 240.7 19.09 5 42.87 12 50.4 1.28 34 24.7 0.57 23 277.4 20.69 6 43.03 11 48.6 1.47 38 27.7 0.60 17 230.4 23.82 7 43.70 7 50.5 1.76 32 27.2 0.54 20 247.9 20.35 8 43.88 10 52.0 1.64 38 29.6 0.50 17 206.0 16.30 9 44.20 13 53.3 1.75 27 24.6 0.55 26 288.3 15.76 10 44.20 7 54.8 1.30 34 30.6 0.61 16 222.4 19.66 11 44.22 9 50.6 1.68 44 30.7 0.62 18 200.8 17.75 12 44.29 11 52.0 1.97 29 24.7 0.54 15 218.2 15.58 13 46.29 10 49.3 1.99 39 29.7 0.56 19 229.1 16.39 14 46.58 10 54.6 1.58 47 30.4 0.47 21 267.9 24.63 15 47.10 11 54.5 1.54 46 31.4 0.51 20 229.9 17.09 16 47.24 10 53.6 1.43 31 25.3 0.52 14 244.7 49.79 17 48.21 13 55.6 2.06 34 26.2 0.50 14 195.7 14.73 18 48.27 14 53.7 1.51 42 29.2 0.47 21 294.0 22.55 19 48.49 12 57.0 1.69 38 30.1 0.48 14 221.8 17.81 20 48.67 8 53.8 1.69 45 29.7 0.46 21 262.3 22.34 Ave 44.79 10 52.0 1.63 37 28.0 0.53 19 238.0 20.27 +/- 2.59 2 2.7 0.21 6 2.2 0.06 3 28.3 7.42 Min 40.40 7 45.7 1.28 26 24.6 0.41 14 195.7 13.27 Max 48.67 14 57.0 2.06 47 31.4 0.63 26 294.0 49.79 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 bc019267.seq Sequence file "bc019267.seq" read, 67 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, 1064 upper limits, 3646 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3059 peaks set. - candid:loadlists: peaks select none 0 of 3059 peaks, 0 of 3059 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3059 peaks deleted. - candid:loadlists: peaks select "! *, *" 3059 of 3059 peaks, 3059 of 3059 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 : 1033 with diagonal assignment : 82 without assignment possibility : 269 with one assignment possibility : 29 with multiple assignment possibilities : 653 with given assignment possibilities : 0 with unique volume contribution : 356 with multiple volume contributions : 326 eliminated by violation filter : 0 Peaks: selected : 1033 without assignment : 337 with assignment : 696 with unique assignment : 424 with multiple assignment : 272 with reference assignment : 603 with identical reference assignment : 390 with compatible reference assignment : 197 with incompatible reference assignment : 12 with additional reference assignment : 4 with additional assignment : 97 Atoms with eliminated volume contribution > 2.5: HA ASN 38 4.8 HN PHE 41 2.7 HN GLY 48 3.3 HN ALA 55 3.0 HN ALA 57 3.0 HA TYR 59 2.7 HN LYS+ 67 3.0 HN LYS+ 77 2.6 HN GLU- 85 5.1 HN GLU- 93 3.6 HN ALA 96 7.0 HN GLY 97 4.1 HN TYR 101 5.1 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 644 with multiple volume contributions : 521 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 491 with assignment : 1308 with unique assignment : 777 with multiple assignment : 531 with reference assignment : 1126 with identical reference assignment : 709 with compatible reference assignment : 401 with incompatible reference assignment : 13 with additional reference assignment : 3 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 4.2 HD3 PRO 43 3.1 HG2 GLU- 93 3.8 HA ALA 96 2.9 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 46 with multiple volume contributions : 70 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 56 with multiple assignment : 64 with reference assignment : 92 with identical reference assignment : 48 with compatible reference assignment : 40 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1462 of 4507 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.73E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2701 of 4507 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3059 peaks, 344 of 4507 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.08E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4507 peaks deleted. - candid: peaks select ** 3059 of 3059 peaks, 3059 of 3059 assignments selected. - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1373 of 4300 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 578 upper limits added, 0/1 at lower/upper bound, average 4.15 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 578 upper limits, 912 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 242 41.9% 4.00-4.99 A: 300 51.9% 5.00-5.99 A: 31 5.4% 6.00- A: 0 0.0% All: 578 100.0% - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2596 of 4300 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.59E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1050 upper limits added, 12/47 at lower/upper bound, average 4.23 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1050 upper limits, 1739 assignments. - candid: caltab Distance constraints: -2.99 A: 57 5.4% 3.00-3.99 A: 319 30.4% 4.00-4.99 A: 505 48.1% 5.00-5.99 A: 169 16.1% 6.00- A: 0 0.0% All: 1050 100.0% - candid: peaks select " ** list=3" 227 of 3059 peaks, 331 of 4300 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.59E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/28 at lower/upper bound, average 4.96 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 103 upper limits, 206 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 9 8.7% 4.00-4.99 A: 34 33.0% 5.00-5.99 A: 59 57.3% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 206 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 578 upper limits, 912 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1050 upper limits, 1739 assignments. - candid: distance unique 326 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 103 upper limits, 206 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 434 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 950 upper limits, 1798 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.0% 3.00-3.99 A: 251 26.4% 4.00-4.99 A: 487 51.3% 5.00-5.99 A: 193 20.3% 6.00- A: 0 0.0% All: 950 100.0% - 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 950 upper limits, 1798 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 18 s, f = 67.2878. Structure annealed in 18 s, f = 79.4613. Structure annealed in 18 s, f = 59.8055. Structure annealed in 18 s, f = 74.7358. Structure annealed in 18 s, f = 64.7280. Structure annealed in 19 s, f = 77.7613. Structure annealed in 19 s, f = 52.6027. Structure annealed in 19 s, f = 70.0261. Structure annealed in 18 s, f = 61.2995. Structure annealed in 18 s, f = 75.9079. Structure annealed in 18 s, f = 59.6098. Structure annealed in 18 s, f = 64.5322. Structure annealed in 18 s, f = 56.4248. Structure annealed in 18 s, f = 88.1660. Structure annealed in 18 s, f = 69.9603. Structure annealed in 18 s, f = 58.6567. Structure annealed in 18 s, f = 65.7747. Structure annealed in 19 s, f = 115.635. Structure annealed in 18 s, f = 67.1315. Structure annealed in 18 s, f = 52.3073. Structure annealed in 18 s, f = 77.2703. Structure annealed in 18 s, f = 54.7941. Structure annealed in 19 s, f = 109.359. Structure annealed in 18 s, f = 105.845. Structure annealed in 18 s, f = 67.8661. Structure annealed in 18 s, f = 75.5425. Structure annealed in 18 s, f = 60.5726. Structure annealed in 18 s, f = 70.0742. Structure annealed in 19 s, f = 114.568. Structure annealed in 18 s, f = 57.1439. Structure annealed in 19 s, f = 68.5141. Structure annealed in 18 s, f = 56.9302. Structure annealed in 18 s, f = 65.6507. Structure annealed in 18 s, f = 64.1424. Structure annealed in 18 s, f = 55.6158. Structure annealed in 18 s, f = 64.2431. Structure annealed in 19 s, f = 99.0817. Structure annealed in 18 s, f = 56.8108. Structure annealed in 18 s, f = 60.8137. Structure annealed in 18 s, f = 55.5019. Structure annealed in 19 s, f = 51.7041. Structure annealed in 19 s, f = 63.6226. Structure annealed in 18 s, f = 102.982. Structure annealed in 19 s, f = 65.4298. Structure annealed in 18 s, f = 55.8944. Structure annealed in 18 s, f = 61.4666. Structure annealed in 19 s, f = 103.003. Structure annealed in 18 s, f = 54.0442. Structure annealed in 18 s, f = 52.6856. Structure annealed in 18 s, f = 61.6496. Structure annealed in 18 s, f = 80.7191. Structure annealed in 18 s, f = 59.3138. Structure annealed in 18 s, f = 54.5246. Structure annealed in 18 s, f = 60.4530. Structure annealed in 19 s, f = 98.7119. Structure annealed in 18 s, f = 59.2347. Structure annealed in 18 s, f = 66.0305. Structure annealed in 18 s, f = 96.1844. Structure annealed in 18 s, f = 77.3193. Structure annealed in 18 s, f = 63.9486. Structure annealed in 18 s, f = 58.8613. Structure annealed in 18 s, f = 62.4833. Structure annealed in 19 s, f = 74.1424. Structure annealed in 18 s, f = 56.8809. Structure annealed in 18 s, f = 63.8662. Structure annealed in 18 s, f = 59.7930. Structure annealed in 18 s, f = 60.3455. Structure annealed in 18 s, f = 64.3300. Structure annealed in 18 s, f = 66.9297. Structure annealed in 18 s, f = 61.3024. Structure annealed in 18 s, f = 59.8696. Structure annealed in 18 s, f = 63.4999. Structure annealed in 18 s, f = 61.9197. Structure annealed in 18 s, f = 55.7986. Structure annealed in 18 s, f = 66.1171. Structure annealed in 18 s, f = 58.1311. Structure annealed in 19 s, f = 126.510. Structure annealed in 18 s, f = 57.1589. Structure annealed in 18 s, f = 56.1623. Structure annealed in 19 s, f = 53.1749. Structure annealed in 18 s, f = 59.8456. Structure annealed in 18 s, f = 58.9701. Structure annealed in 18 s, f = 57.7353. Structure annealed in 18 s, f = 78.1577. Structure annealed in 19 s, f = 105.773. Structure annealed in 18 s, f = 53.3059. Structure annealed in 18 s, f = 62.7409. Structure annealed in 18 s, f = 66.1571. Structure annealed in 18 s, f = 63.0471. Structure annealed in 18 s, f = 60.0000. Structure annealed in 19 s, f = 122.309. Structure annealed in 18 s, f = 64.2839. Structure annealed in 18 s, f = 62.1739. Structure annealed in 18 s, f = 53.8264. Structure annealed in 18 s, f = 75.8176. Structure annealed in 18 s, f = 67.4120. Structure annealed in 18 s, f = 58.8865. Structure annealed in 18 s, f = 116.172. Structure annealed in 16 s, f = 52.8435. Structure annealed in 16 s, f = 66.1570. 100 structures finished in 91 s (0 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 51.70 25 53.4 1.83 55 37.2 0.55 23 338.7 30.97 2 52.31 22 49.4 1.79 50 36.0 0.62 25 362.0 31.75 3 52.60 25 54.5 1.99 38 33.0 0.70 21 282.2 22.13 4 52.69 22 52.6 1.99 53 36.6 0.52 24 311.2 20.85 5 52.84 22 51.6 2.17 61 37.4 0.68 24 301.9 27.67 6 53.17 26 56.8 1.90 54 38.7 0.57 25 298.1 23.68 7 53.31 26 55.5 1.90 55 38.0 0.69 20 264.4 19.51 8 53.83 23 55.7 1.75 53 36.2 0.56 22 303.8 22.64 9 54.04 21 53.0 2.06 46 36.8 0.63 23 310.6 18.37 10 54.52 26 57.2 1.78 51 37.8 0.66 21 271.9 18.08 11 54.79 34 59.4 1.55 48 36.2 0.58 20 262.2 25.80 12 55.50 27 57.8 1.88 50 38.2 0.72 23 299.5 23.78 13 55.62 23 56.1 2.00 51 36.7 0.69 19 257.8 21.20 14 56.10 23 53.7 2.01 67 43.8 0.60 23 310.3 22.04 15 55.89 27 60.1 1.99 46 34.7 0.52 26 315.5 20.61 16 56.16 29 58.9 1.64 45 35.2 0.71 22 305.9 24.87 17 56.42 28 55.3 2.21 58 36.3 0.73 21 315.8 19.84 18 56.81 21 53.2 2.34 56 37.4 0.55 25 353.6 38.73 19 56.88 21 55.5 2.39 50 36.8 0.60 26 337.6 21.64 20 56.93 25 53.5 1.92 65 40.3 0.63 30 354.9 26.14 Ave 54.61 25 55.2 1.95 53 37.2 0.63 23 307.9 24.02 +/- 1.67 3 2.6 0.21 7 2.1 0.07 3 29.9 4.98 Min 51.70 21 49.4 1.55 38 33.0 0.52 19 257.8 18.08 Max 56.93 34 60.1 2.39 67 43.8 0.73 30 362.0 38.73 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 bc019267.seq Sequence file "bc019267.seq" read, 67 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, 950 upper limits, 1798 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3059 peaks set. - candid:loadlists: peaks select none 0 of 3059 peaks, 0 of 3059 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3059 peaks deleted. - candid:loadlists: peaks select "! *, *" 3059 of 3059 peaks, 3059 of 3059 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 : 1033 with diagonal assignment : 82 without assignment possibility : 269 with one assignment possibility : 29 with multiple assignment possibilities : 653 with given assignment possibilities : 0 with unique volume contribution : 382 with multiple volume contributions : 300 eliminated by violation filter : 0 Peaks: selected : 1033 without assignment : 340 with assignment : 693 with unique assignment : 441 with multiple assignment : 252 with reference assignment : 603 with identical reference assignment : 400 with compatible reference assignment : 189 with incompatible reference assignment : 11 with additional reference assignment : 3 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 6.0 HN PHE 41 2.8 HN ASP- 42 4.0 HN GLY 48 3.4 HN ARG+ 52 3.0 HD22 ASN 65 2.8 HN LYS+ 67 3.0 HN GLU- 85 5.2 HN TYR 87 2.7 HN GLU- 93 3.4 HN ALA 96 7.0 HN GLY 97 5.1 HN TYR 101 5.1 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 689 with multiple volume contributions : 476 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 486 with assignment : 1313 with unique assignment : 817 with multiple assignment : 496 with reference assignment : 1126 with identical reference assignment : 725 with compatible reference assignment : 379 with incompatible reference assignment : 18 with additional reference assignment : 4 with additional assignment : 191 Atoms with eliminated volume contribution > 2.5: HA GLN 89 2.7 HG2 GLU- 93 4.2 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 53 with multiple volume contributions : 63 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 63 with multiple assignment : 56 with reference assignment : 92 with identical reference assignment : 53 with compatible reference assignment : 34 with incompatible reference assignment : 4 with additional reference assignment : 1 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1401 of 4297 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.67E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2583 of 4297 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.04E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3059 peaks, 313 of 4297 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4297 peaks deleted. - candid: peaks select ** 3059 of 3059 peaks, 3059 of 3059 assignments selected. - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1337 of 4095 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 569 upper limits added, 0/3 at lower/upper bound, average 4.19 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 569 upper limits, 867 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 224 39.4% 4.00-4.99 A: 300 52.7% 5.00-5.99 A: 41 7.2% 6.00- A: 0 0.0% All: 569 100.0% - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2457 of 4095 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.63E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1032 upper limits added, 14/26 at lower/upper bound, average 4.08 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1032 upper limits, 1582 assignments. - candid: caltab Distance constraints: -2.99 A: 74 7.2% 3.00-3.99 A: 377 36.5% 4.00-4.99 A: 477 46.2% 5.00-5.99 A: 104 10.1% 6.00- A: 0 0.0% All: 1032 100.0% - candid: peaks select " ** list=3" 227 of 3059 peaks, 301 of 4095 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.90E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 93 upper limits added, 1/0 at lower/upper bound, average 4.01 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 93 upper limits, 166 assignments. - candid: caltab Distance constraints: -2.99 A: 5 5.4% 3.00-3.99 A: 35 37.6% 4.00-4.99 A: 53 57.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 93 100.0% - candid: distance delete 166 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 569 upper limits, 867 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1032 upper limits, 1582 assignments. - candid: distance unique 336 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 93 upper limits, 166 assignments. - candid: distance unique 20 duplicate distance constraints deleted. - candid: distance multiple 416 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 922 upper limits, 1589 assignments. - candid: caltab Distance constraints: -2.99 A: 24 2.6% 3.00-3.99 A: 277 30.0% 4.00-4.99 A: 516 56.0% 5.00-5.99 A: 105 11.4% 6.00- A: 0 0.0% All: 922 100.0% - 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 922 upper limits, 1589 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 17 s, f = 27.5600. Structure annealed in 17 s, f = 32.8527. Structure annealed in 17 s, f = 23.6356. Structure annealed in 17 s, f = 32.3531. Structure annealed in 17 s, f = 21.2925. Structure annealed in 17 s, f = 21.9540. Structure annealed in 17 s, f = 27.9312. Structure annealed in 17 s, f = 26.8557. Structure annealed in 17 s, f = 21.7864. Structure annealed in 17 s, f = 24.1239. Structure annealed in 17 s, f = 26.4467. Structure annealed in 17 s, f = 32.2146. Structure annealed in 17 s, f = 26.8097. Structure annealed in 17 s, f = 38.0244. Structure annealed in 17 s, f = 33.4110. Structure annealed in 17 s, f = 27.9325. Structure annealed in 17 s, f = 25.2122. Structure annealed in 17 s, f = 20.7690. Structure annealed in 17 s, f = 22.4678. Structure annealed in 17 s, f = 25.7831. Structure annealed in 17 s, f = 22.3171. Structure annealed in 17 s, f = 31.6359. Structure annealed in 17 s, f = 33.6262. Structure annealed in 17 s, f = 25.0043. Structure annealed in 17 s, f = 31.9084. Structure annealed in 17 s, f = 26.9901. Structure annealed in 17 s, f = 19.9834. Structure annealed in 17 s, f = 26.6524. Structure annealed in 17 s, f = 25.7757. Structure annealed in 17 s, f = 29.7676. Structure annealed in 17 s, f = 23.2073. Structure annealed in 17 s, f = 20.7572. Structure annealed in 17 s, f = 21.0259. Structure annealed in 17 s, f = 24.8352. Structure annealed in 17 s, f = 28.0101. Structure annealed in 17 s, f = 23.9191. Structure annealed in 17 s, f = 22.3405. Structure annealed in 17 s, f = 23.5305. Structure annealed in 17 s, f = 33.7123. Structure annealed in 17 s, f = 21.0439. Structure annealed in 17 s, f = 32.2450. Structure annealed in 17 s, f = 33.2727. Structure annealed in 17 s, f = 21.9697. Structure annealed in 17 s, f = 29.7758. Structure annealed in 17 s, f = 20.0615. Structure annealed in 17 s, f = 21.7118. Structure annealed in 17 s, f = 21.2526. Structure annealed in 17 s, f = 32.8410. Structure annealed in 17 s, f = 28.1961. Structure annealed in 17 s, f = 27.1171. Structure annealed in 17 s, f = 33.3485. Structure annealed in 17 s, f = 18.7951. Structure annealed in 17 s, f = 25.2397. Structure annealed in 17 s, f = 22.6967. Structure annealed in 17 s, f = 23.6695. Structure annealed in 17 s, f = 24.3683. Structure annealed in 17 s, f = 26.9663. Structure annealed in 17 s, f = 24.2680. Structure annealed in 17 s, f = 22.0059. Structure annealed in 17 s, f = 26.8176. Structure annealed in 17 s, f = 27.5592. Structure annealed in 17 s, f = 37.0753. Structure annealed in 17 s, f = 25.8562. Structure annealed in 17 s, f = 25.9305. Structure annealed in 17 s, f = 22.8175. Structure annealed in 17 s, f = 29.4203. Structure annealed in 17 s, f = 27.7636. Structure annealed in 17 s, f = 23.8773. Structure annealed in 17 s, f = 21.8764. Structure annealed in 17 s, f = 23.6381. Structure annealed in 17 s, f = 21.3099. Structure annealed in 17 s, f = 27.1450. Structure annealed in 17 s, f = 26.2252. Structure annealed in 17 s, f = 21.2799. Structure annealed in 17 s, f = 27.2051. Structure annealed in 17 s, f = 25.2088. Structure annealed in 17 s, f = 20.9584. Structure annealed in 17 s, f = 27.2706. Structure annealed in 17 s, f = 30.7066. Structure annealed in 17 s, f = 22.5924. Structure annealed in 17 s, f = 30.4240. Structure annealed in 17 s, f = 20.8776. Structure annealed in 17 s, f = 26.8656. Structure annealed in 17 s, f = 24.6848. Structure annealed in 17 s, f = 21.3504. Structure annealed in 17 s, f = 28.7718. Structure annealed in 17 s, f = 22.0597. Structure annealed in 17 s, f = 32.9805. Structure annealed in 17 s, f = 24.2106. Structure annealed in 17 s, f = 22.2786. Structure annealed in 17 s, f = 28.6106. Structure annealed in 17 s, f = 24.0060. Structure annealed in 17 s, f = 23.2201. Structure annealed in 17 s, f = 25.6485. Structure annealed in 17 s, f = 22.2470. Structure annealed in 17 s, f = 33.2880. Structure annealed in 17 s, f = 24.8517. Structure annealed in 17 s, f = 24.1858. Structure annealed in 17 s, f = 21.9401. Structure annealed in 17 s, f = 23.4682. 100 structures finished in 86 s (0 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 18.80 45 32.7 0.93 17 17.6 0.52 11 162.3 13.66 2 19.98 45 35.0 0.78 15 20.4 0.33 14 180.3 11.47 3 20.06 45 34.1 0.89 23 19.8 0.48 9 127.8 9.38 4 20.76 40 34.7 0.85 20 20.5 0.50 11 142.9 13.46 5 20.77 49 36.6 0.82 17 19.3 0.54 11 163.3 18.47 6 20.88 48 36.1 0.98 19 19.8 0.52 13 141.3 11.36 7 20.96 44 36.5 0.95 18 19.4 0.42 10 144.5 14.76 8 21.03 40 36.2 0.85 23 20.9 0.43 15 182.1 14.31 9 21.04 41 34.6 0.94 23 20.1 0.47 15 177.3 12.07 10 21.25 43 36.1 0.98 24 20.9 0.43 16 154.8 13.82 11 21.28 42 35.6 0.85 20 21.0 0.46 9 115.7 8.07 12 21.29 44 34.9 0.81 23 22.2 0.47 10 146.5 11.27 13 21.31 42 34.9 0.81 21 23.1 0.46 11 131.1 11.95 14 21.35 41 34.9 0.84 23 23.1 0.48 9 138.5 14.97 15 21.71 48 37.5 0.95 18 18.4 0.52 15 153.7 10.27 16 21.84 48 36.4 0.87 29 23.4 0.49 7 111.0 10.60 17 21.88 48 36.2 0.88 23 20.4 0.51 11 149.2 14.15 18 21.94 43 35.3 0.89 31 22.8 0.42 10 140.6 9.68 19 21.95 46 37.4 0.73 24 21.8 0.46 12 142.8 13.34 20 21.97 45 36.3 1.06 25 20.9 0.55 14 174.1 13.51 Ave 21.10 44 35.6 0.88 22 20.8 0.47 12 149.0 12.53 +/- 0.77 3 1.1 0.08 4 1.6 0.05 2 19.5 2.33 Min 18.80 40 32.7 0.73 15 17.6 0.33 7 111.0 8.07 Max 21.97 49 37.5 1.06 31 23.4 0.55 16 182.1 18.47 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 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, 922 upper limits, 1589 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3059 peaks set. - candid:loadlists: peaks select none 0 of 3059 peaks, 0 of 3059 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3059 peaks deleted. - candid:loadlists: peaks select "! *, *" 3059 of 3059 peaks, 3059 of 3059 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 : 1033 with diagonal assignment : 82 without assignment possibility : 269 with one assignment possibility : 29 with multiple assignment possibilities : 653 with given assignment possibilities : 0 with unique volume contribution : 429 with multiple volume contributions : 253 eliminated by violation filter : 0 Peaks: selected : 1033 without assignment : 340 with assignment : 693 with unique assignment : 482 with multiple assignment : 211 with reference assignment : 603 with identical reference assignment : 429 with compatible reference assignment : 158 with incompatible reference assignment : 13 with additional reference assignment : 3 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 6.0 HN PHE 41 3.5 HA ASP- 44 3.2 HN GLY 48 3.4 HN ALA 57 2.9 HN LYS+ 67 3.0 HN LYS+ 77 2.8 HN GLU- 85 6.2 HN TYR 87 2.8 HN GLU- 93 3.2 HN ALA 96 7.0 HN GLY 97 5.1 HN TYR 101 5.1 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 768 with multiple volume contributions : 397 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 489 with assignment : 1310 with unique assignment : 894 with multiple assignment : 416 with reference assignment : 1126 with identical reference assignment : 783 with compatible reference assignment : 313 with incompatible reference assignment : 25 with additional reference assignment : 5 with additional assignment : 189 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HB3 ARG+ 78 2.7 HA GLN 89 2.7 HG2 GLU- 93 3.8 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 62 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 109 with assignment : 118 with unique assignment : 69 with multiple assignment : 49 with reference assignment : 92 with identical reference assignment : 58 with compatible reference assignment : 29 with incompatible reference assignment : 4 with additional reference assignment : 1 with additional assignment : 27 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1316 of 4017 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.62E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2407 of 4017 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3059 peaks, 294 of 4017 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.46E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4017 peaks deleted. - candid: peaks select ** 3059 of 3059 peaks, 3059 of 3059 assignments selected. - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1268 of 3870 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 565 upper limits added, 0/6 at lower/upper bound, average 4.32 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 565 upper limits, 794 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 171 30.3% 4.00-4.99 A: 321 56.8% 5.00-5.99 A: 69 12.2% 6.00- A: 0 0.0% All: 565 100.0% - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2325 of 3870 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.41E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1026 upper limits added, 11/42 at lower/upper bound, average 4.21 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1026 upper limits, 1444 assignments. - candid: caltab Distance constraints: -2.99 A: 55 5.4% 3.00-3.99 A: 315 30.7% 4.00-4.99 A: 498 48.5% 5.00-5.99 A: 158 15.4% 6.00- A: 0 0.0% All: 1026 100.0% - candid: peaks select " ** list=3" 227 of 3059 peaks, 277 of 3870 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.45E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 93 upper limits added, 1/0 at lower/upper bound, average 3.86 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 93 upper limits, 142 assignments. - candid: caltab Distance constraints: -2.99 A: 9 9.7% 3.00-3.99 A: 46 49.5% 4.00-4.99 A: 38 40.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 93 100.0% - candid: distance delete 142 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 565 upper limits, 794 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1026 upper limits, 1444 assignments. - candid: distance unique 361 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 93 upper limits, 142 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: distance multiple 425 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 874 upper limits, 1347 assignments. - candid: caltab Distance constraints: -2.99 A: 17 1.9% 3.00-3.99 A: 228 26.1% 4.00-4.99 A: 469 53.7% 5.00-5.99 A: 160 18.3% 6.00- A: 0 0.0% All: 874 100.0% - 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 874 upper limits, 1347 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 16 s, f = 14.4870. Structure annealed in 16 s, f = 12.6973. Structure annealed in 16 s, f = 22.6860. Structure annealed in 16 s, f = 12.3989. Structure annealed in 16 s, f = 18.6577. Structure annealed in 16 s, f = 13.5501. Structure annealed in 16 s, f = 14.6666. Structure annealed in 16 s, f = 12.4567. Structure annealed in 16 s, f = 16.2398. Structure annealed in 16 s, f = 12.2390. Structure annealed in 16 s, f = 18.0315. Structure annealed in 16 s, f = 14.1193. Structure annealed in 16 s, f = 26.1233. Structure annealed in 16 s, f = 22.5979. Structure annealed in 16 s, f = 13.6757. Structure annealed in 16 s, f = 12.7052. Structure annealed in 16 s, f = 18.7077. Structure annealed in 16 s, f = 23.5310. Structure annealed in 16 s, f = 13.4484. Structure annealed in 16 s, f = 11.8588. Structure annealed in 16 s, f = 16.5730. Structure annealed in 16 s, f = 13.2993. Structure annealed in 16 s, f = 14.7725. Structure annealed in 16 s, f = 14.8676. Structure annealed in 16 s, f = 14.7298. Structure annealed in 16 s, f = 14.7429. Structure annealed in 16 s, f = 14.2916. Structure annealed in 16 s, f = 39.0259. Structure annealed in 16 s, f = 26.2162. Structure annealed in 16 s, f = 14.3430. Structure annealed in 16 s, f = 15.4207. Structure annealed in 16 s, f = 16.6599. Structure annealed in 16 s, f = 24.2840. Structure annealed in 16 s, f = 14.4106. Structure annealed in 16 s, f = 18.4209. Structure annealed in 16 s, f = 13.5283. Structure annealed in 16 s, f = 21.5068. Structure annealed in 16 s, f = 11.4911. Structure annealed in 16 s, f = 14.0209. Structure annealed in 16 s, f = 13.6132. Structure annealed in 16 s, f = 16.5669. Structure annealed in 16 s, f = 14.9570. Structure annealed in 16 s, f = 16.4131. Structure annealed in 16 s, f = 14.2974. Structure annealed in 16 s, f = 14.8186. Structure annealed in 16 s, f = 20.2178. Structure annealed in 16 s, f = 13.9234. Structure annealed in 16 s, f = 14.6971. Structure annealed in 16 s, f = 12.3683. Structure annealed in 16 s, f = 18.2683. Structure annealed in 16 s, f = 22.8824. Structure annealed in 16 s, f = 14.2169. Structure annealed in 16 s, f = 21.2712. Structure annealed in 16 s, f = 15.3132. Structure annealed in 16 s, f = 13.6644. Structure annealed in 16 s, f = 30.8589. Structure annealed in 16 s, f = 20.0467. Structure annealed in 16 s, f = 13.9078. Structure annealed in 16 s, f = 24.4358. Structure annealed in 16 s, f = 14.8283. Structure annealed in 16 s, f = 22.5129. Structure annealed in 16 s, f = 12.4144. Structure annealed in 16 s, f = 16.5618. Structure annealed in 16 s, f = 14.2088. Structure annealed in 16 s, f = 19.0786. Structure annealed in 16 s, f = 15.0923. Structure annealed in 16 s, f = 40.1162. Structure annealed in 16 s, f = 13.1525. Structure annealed in 16 s, f = 12.6315. Structure annealed in 16 s, f = 25.1675. Structure annealed in 16 s, f = 12.5680. Structure annealed in 16 s, f = 28.0827. Structure annealed in 16 s, f = 13.8012. Structure annealed in 16 s, f = 15.5323. Structure annealed in 16 s, f = 21.0426. Structure annealed in 16 s, f = 22.3800. Structure annealed in 16 s, f = 23.5042. Structure annealed in 16 s, f = 93.1989. Structure annealed in 16 s, f = 24.3998. Structure annealed in 16 s, f = 12.6373. Structure annealed in 16 s, f = 14.3985. Structure annealed in 16 s, f = 14.7224. Structure annealed in 16 s, f = 17.2351. Structure annealed in 16 s, f = 20.4501. Structure annealed in 16 s, f = 15.3502. Structure annealed in 16 s, f = 20.7305. Structure annealed in 16 s, f = 12.0970. Structure annealed in 16 s, f = 14.4012. Structure annealed in 16 s, f = 15.4424. Structure annealed in 16 s, f = 14.5595. Structure annealed in 16 s, f = 16.5921. Structure annealed in 16 s, f = 22.8299. Structure annealed in 16 s, f = 12.7062. Structure annealed in 16 s, f = 15.9622. Structure annealed in 16 s, f = 14.6019. Structure annealed in 16 s, f = 15.5862. Structure annealed in 16 s, f = 12.5638. Structure annealed in 16 s, f = 13.7627. Structure annealed in 16 s, f = 13.4767. Structure annealed in 16 s, f = 13.8546. 100 structures finished in 81 s (0 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.49 81 23.3 0.71 11 13.9 0.49 7 104.9 10.16 2 11.86 73 22.1 0.76 12 13.9 0.44 7 104.1 12.04 3 12.10 89 23.3 0.64 13 15.6 0.46 11 146.3 10.38 4 12.24 72 21.0 0.76 15 16.5 0.43 13 149.4 12.88 5 12.37 78 21.4 0.57 14 15.7 0.39 12 143.4 16.89 6 12.40 80 22.3 0.62 16 13.2 0.39 13 161.3 16.30 7 12.41 81 23.8 0.61 14 13.9 0.39 9 143.9 15.70 8 12.46 86 24.2 0.75 11 14.4 0.42 10 134.1 13.35 9 12.56 75 23.0 0.58 18 16.8 0.42 8 124.3 11.17 10 12.57 77 23.3 0.58 12 15.3 0.41 11 140.5 11.66 11 12.63 86 24.8 0.73 8 14.4 0.49 11 132.8 15.73 12 12.64 83 23.1 0.68 16 15.2 0.43 14 148.1 10.44 13 12.70 88 23.0 0.58 14 15.4 0.48 10 139.4 13.90 14 12.71 84 23.6 0.56 13 15.2 0.46 10 143.1 15.05 15 12.71 76 22.9 0.61 12 15.5 0.40 12 123.7 14.99 16 13.15 83 23.0 0.74 16 16.6 0.41 13 155.1 11.47 17 13.30 81 24.4 0.66 15 15.9 0.43 12 133.4 9.76 18 13.45 76 22.0 0.62 18 17.9 0.42 11 142.7 16.52 19 13.48 84 24.4 0.94 15 14.3 0.53 10 134.1 11.37 20 13.53 85 22.4 0.60 18 17.3 0.45 11 149.5 14.48 Ave 12.64 81 23.1 0.67 14 15.3 0.44 11 137.7 13.21 +/- 0.52 5 1.0 0.09 3 1.2 0.04 2 14.3 2.31 Min 11.49 72 21.0 0.56 8 13.2 0.39 7 104.1 9.76 Max 13.53 89 24.8 0.94 18 17.9 0.53 14 161.3 16.89 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 bc019267.seq Sequence file "bc019267.seq" read, 67 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, 874 upper limits, 1347 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3059 peaks set. - candid:loadlists: peaks select none 0 of 3059 peaks, 0 of 3059 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3059 peaks deleted. - candid:loadlists: peaks select "! *, *" 3059 of 3059 peaks, 3059 of 3059 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 : 1033 with diagonal assignment : 82 without assignment possibility : 269 with one assignment possibility : 29 with multiple assignment possibilities : 653 with given assignment possibilities : 0 with unique volume contribution : 464 with multiple volume contributions : 218 eliminated by violation filter : 0 Peaks: selected : 1033 without assignment : 339 with assignment : 694 with unique assignment : 513 with multiple assignment : 181 with reference assignment : 603 with identical reference assignment : 456 with compatible reference assignment : 131 with incompatible reference assignment : 14 with additional reference assignment : 2 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 6.0 HN PHE 41 3.5 HN GLY 48 3.5 HN ALA 57 2.9 HN LYS+ 67 3.0 HN LYS+ 77 2.8 HN GLU- 85 5.2 HN TYR 87 2.9 HN GLU- 93 3.3 HN ALA 96 7.0 HN GLY 97 5.0 HN TYR 101 5.0 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 832 with multiple volume contributions : 333 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 489 with assignment : 1310 with unique assignment : 953 with multiple assignment : 357 with reference assignment : 1126 with identical reference assignment : 831 with compatible reference assignment : 262 with incompatible reference assignment : 28 with additional reference assignment : 5 with additional assignment : 189 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.0 HB2 ASP- 44 3.0 HB3 ARG+ 78 2.6 HA GLN 89 2.8 HG2 GLU- 93 3.8 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 70 with multiple volume contributions : 46 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 109 with assignment : 118 with unique assignment : 75 with multiple assignment : 43 with reference assignment : 92 with identical reference assignment : 60 with compatible reference assignment : 26 with incompatible reference assignment : 5 with additional reference assignment : 1 with additional assignment : 27 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1257 of 3839 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.73E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2299 of 3839 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.05E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3059 peaks, 283 of 3839 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.21E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3839 peaks deleted. - candid: peaks select ** 3059 of 3059 peaks, 3059 of 3059 assignments selected. - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1213 of 3711 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.42E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 570 upper limits added, 0/35 at lower/upper bound, average 4.58 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 570 upper limits, 744 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 89 15.6% 4.00-4.99 A: 322 56.5% 5.00-5.99 A: 159 27.9% 6.00- A: 0 0.0% All: 570 100.0% - candid: peaks select " ** list=2" 1799 of 3059 peaks, 2230 of 3711 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1030 upper limits added, 5/162 at lower/upper bound, average 4.60 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1030 upper limits, 1353 assignments. - candid: caltab Distance constraints: -2.99 A: 26 2.5% 3.00-3.99 A: 199 19.3% 4.00-4.99 A: 443 43.0% 5.00-5.99 A: 362 35.1% 6.00- A: 0 0.0% All: 1030 100.0% - candid: peaks select " ** list=3" 227 of 3059 peaks, 268 of 3711 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.53E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 96 upper limits added, 0/1 at lower/upper bound, average 4.57 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 96 upper limits, 136 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.1% 3.00-3.99 A: 12 12.5% 4.00-4.99 A: 55 57.3% 5.00-5.99 A: 26 27.1% 6.00- A: 0 0.0% All: 96 100.0% - candid: distance delete 136 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 570 upper limits, 744 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1030 upper limits, 1353 assignments. - candid: distance unique 391 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 96 upper limits, 136 assignments. - candid: distance unique 30 duplicate distance constraints deleted. - candid: distance multiple 475 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 800 upper limits, 1138 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.9% 3.00-3.99 A: 96 12.0% 4.00-4.99 A: 340 42.5% 5.00-5.99 A: 357 44.6% 6.00- A: 0 0.0% All: 800 100.0% - 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 800 upper limits, 1138 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 15 s, f = 6.29610. Structure annealed in 15 s, f = 11.2341. Structure annealed in 15 s, f = 6.63316. Structure annealed in 15 s, f = 10.0686. Structure annealed in 15 s, f = 16.0277. Structure annealed in 15 s, f = 6.95297. Structure annealed in 15 s, f = 10.1160. Structure annealed in 15 s, f = 6.81803. Structure annealed in 15 s, f = 7.44871. Structure annealed in 15 s, f = 9.84038. Structure annealed in 15 s, f = 7.64332. Structure annealed in 15 s, f = 7.43970. Structure annealed in 15 s, f = 10.5612. Structure annealed in 15 s, f = 5.20306. Structure annealed in 15 s, f = 8.66911. Structure annealed in 15 s, f = 7.08112. Structure annealed in 15 s, f = 7.51373. Structure annealed in 15 s, f = 12.0651. Structure annealed in 15 s, f = 6.77525. Structure annealed in 15 s, f = 8.42255. Structure annealed in 15 s, f = 5.79286. Structure annealed in 15 s, f = 5.14653. Structure annealed in 15 s, f = 72.6288. Structure annealed in 15 s, f = 7.61458. Structure annealed in 15 s, f = 6.69509. Structure annealed in 15 s, f = 6.03966. Structure annealed in 15 s, f = 6.16490. Structure annealed in 15 s, f = 6.48170. Structure annealed in 15 s, f = 8.91529. Structure annealed in 15 s, f = 8.35789. Structure annealed in 15 s, f = 21.3902. Structure annealed in 15 s, f = 6.94459. Structure annealed in 15 s, f = 7.01659. Structure annealed in 15 s, f = 5.41094. Structure annealed in 15 s, f = 7.49004. Structure annealed in 15 s, f = 12.3295. Structure annealed in 15 s, f = 7.86126. Structure annealed in 15 s, f = 10.6164. Structure annealed in 15 s, f = 12.0421. Structure annealed in 15 s, f = 11.3462. Structure annealed in 15 s, f = 6.56085. Structure annealed in 15 s, f = 7.41875. Structure annealed in 15 s, f = 5.93977. Structure annealed in 15 s, f = 11.6602. Structure annealed in 15 s, f = 5.87537. Structure annealed in 15 s, f = 7.37859. Structure annealed in 15 s, f = 6.07724. Structure annealed in 15 s, f = 7.62260. Structure annealed in 15 s, f = 6.98337. Structure annealed in 15 s, f = 11.9125. Structure annealed in 15 s, f = 7.59073. Structure annealed in 15 s, f = 11.1955. Structure annealed in 15 s, f = 7.14186. Structure annealed in 15 s, f = 9.48715. Structure annealed in 15 s, f = 5.99653. Structure annealed in 15 s, f = 5.90102. Structure annealed in 15 s, f = 20.2672. Structure annealed in 15 s, f = 12.4050. Structure annealed in 15 s, f = 7.01106. Structure annealed in 15 s, f = 11.8572. Structure annealed in 15 s, f = 10.0024. Structure annealed in 15 s, f = 5.61914. Structure annealed in 15 s, f = 5.72824. Structure annealed in 15 s, f = 6.92191. Structure annealed in 15 s, f = 6.81873. Structure annealed in 15 s, f = 11.5588. Structure annealed in 15 s, f = 10.7936. Structure annealed in 15 s, f = 7.66116. Structure annealed in 15 s, f = 8.02072. Structure annealed in 15 s, f = 6.75994. Structure annealed in 15 s, f = 7.23623. Structure annealed in 15 s, f = 9.93429. Structure annealed in 15 s, f = 8.32916. Structure annealed in 15 s, f = 5.72390. Structure annealed in 15 s, f = 10.8024. Structure annealed in 15 s, f = 6.80109. Structure annealed in 15 s, f = 5.73789. Structure annealed in 15 s, f = 6.72636. Structure annealed in 15 s, f = 5.97576. Structure annealed in 15 s, f = 7.32003. Structure annealed in 15 s, f = 7.09279. Structure annealed in 15 s, f = 8.68187. Structure annealed in 15 s, f = 7.83795. Structure annealed in 15 s, f = 10.5998. Structure annealed in 15 s, f = 10.9330. Structure annealed in 15 s, f = 49.0356. Structure annealed in 15 s, f = 5.22253. Structure annealed in 15 s, f = 7.60182. Structure annealed in 15 s, f = 9.31508. Structure annealed in 15 s, f = 61.4795. Structure annealed in 15 s, f = 12.7595. Structure annealed in 15 s, f = 7.17972. Structure annealed in 15 s, f = 59.2581. Structure annealed in 15 s, f = 6.41499. Structure annealed in 15 s, f = 7.21168. Structure annealed in 15 s, f = 6.20469. Structure annealed in 15 s, f = 8.72549. Structure annealed in 15 s, f = 7.60744. Structure annealed in 13 s, f = 6.87315. Structure annealed in 13 s, f = 10.9842. 100 structures finished in 75 s (0 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 5.15 36 10.0 0.94 5 6.7 0.25 6 92.7 7.64 2 5.20 41 11.6 0.95 2 7.8 0.30 4 80.8 8.15 3 5.22 33 9.4 0.91 7 7.8 0.36 3 70.6 8.88 4 5.41 36 9.9 0.96 5 8.1 0.40 6 82.1 8.51 5 5.62 34 11.0 0.94 3 8.2 0.40 4 77.4 7.69 6 5.72 33 10.0 0.91 5 9.5 0.37 4 71.7 7.28 7 5.73 33 10.3 0.86 7 9.1 0.38 6 91.5 9.39 8 5.74 37 11.0 0.94 6 8.6 0.36 6 86.3 8.18 9 5.79 36 10.4 0.95 6 8.7 0.37 5 90.6 8.37 10 5.88 34 10.2 0.92 7 9.2 0.41 3 65.4 7.43 11 5.90 33 10.3 0.93 5 9.3 0.26 8 96.0 7.81 12 5.94 36 10.5 0.93 5 9.0 0.30 5 98.7 7.99 13 5.98 26 10.0 0.80 8 8.5 0.38 3 94.1 9.78 14 6.00 46 11.7 0.95 6 8.5 0.28 7 102.9 8.13 15 6.04 43 11.6 0.92 7 8.2 0.36 3 70.2 7.53 16 6.08 35 10.7 0.97 5 8.8 0.36 5 92.3 8.18 17 6.16 34 10.0 0.86 9 9.5 0.38 6 87.9 9.29 18 6.20 36 10.0 0.93 5 10.4 0.37 8 95.7 11.96 19 6.30 41 11.2 0.92 5 9.7 0.37 3 89.6 8.62 20 6.42 37 10.6 0.97 8 10.6 0.40 6 86.5 7.88 Ave 5.82 36 10.5 0.92 6 8.8 0.35 5 86.2 8.43 +/- 0.35 4 0.6 0.04 2 0.9 0.05 2 10.2 1.04 Min 5.15 26 9.4 0.80 2 6.7 0.25 3 65.4 7.28 Max 6.42 46 11.7 0.97 9 10.6 0.41 8 102.9 11.96 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 bc019267.seq Sequence file "bc019267.seq" read, 67 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, 800 upper limits, 1138 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1033 peaks, 603 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3059 peaks set. - candid:loadlists: peaks select none 0 of 3059 peaks, 0 of 3059 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3059 peaks deleted. - candid:loadlists: peaks select "! *, *" 3059 of 3059 peaks, 3059 of 3059 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 : 1033 with diagonal assignment : 82 without assignment possibility : 269 with one assignment possibility : 29 with multiple assignment possibilities : 653 with given assignment possibilities : 0 with unique volume contribution : 672 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 1033 without assignment : 358 with assignment : 675 with unique assignment : 675 with multiple assignment : 0 with reference assignment : 603 with identical reference assignment : 549 with compatible reference assignment : 0 with incompatible reference assignment : 48 with additional reference assignment : 6 with additional assignment : 78 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 2.8 HA ASN 38 5.9 HN PHE 41 3.0 HA ASP- 44 3.0 HN GLY 48 3.4 HN ALA 57 2.9 HN GLU- 85 6.8 HN TYR 87 2.7 HN GLU- 93 2.5 HN ALA 96 5.4 HN GLY 97 4.4 HN TYR 101 4.2 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 1158 with multiple volume contributions : 0 eliminated by violation filter : 7 Peaks: selected : 1799 without assignment : 514 with assignment : 1285 with unique assignment : 1285 with multiple assignment : 0 with reference assignment : 1126 with identical reference assignment : 1045 with compatible reference assignment : 0 with incompatible reference assignment : 68 with additional reference assignment : 13 with additional assignment : 172 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.6 HB3 ARG+ 52 3.0 HB3 ARG+ 78 2.6 HB2 LEU 82 3.9 HA GLN 89 2.6 HG2 GLU- 93 4.6 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 116 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 111 with assignment : 116 with unique assignment : 116 with multiple assignment : 0 with reference assignment : 92 with identical reference assignment : 78 with compatible reference assignment : 0 with incompatible reference assignment : 13 with additional reference assignment : 1 with additional assignment : 25 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1033 of 3059 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.05E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3059 peaks, 1799 of 3059 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.41E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3059 peaks, 227 of 3059 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.33E+08 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3059 peaks deleted. - candid: peaks select ** 3059 of 3059 peaks, 3059 of 3059 assignments selected. - candid: peaks select " ** list=1" 1033 of 3059 peaks, 1033 of 3059 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1033 peaks, 639 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1033 peaks, 603 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.13E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 557 upper limits added, 0/70 at lower/upper bound, average 4.74 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 557 upper limits, 557 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 51 9.2% 4.00-4.99 A: 303 54.4% 5.00-5.99 A: 203 36.4% 6.00- A: 0 0.0% All: 557 100.0% - candid: peaks select " ** list=2" 1799 of 3059 peaks, 1799 of 3059 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1799 peaks, 1219 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1799 peaks, 1126 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.03E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1008 upper limits added, 1/190 at lower/upper bound, average 4.69 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1008 upper limits, 1008 assignments. - candid: caltab Distance constraints: -2.99 A: 18 1.8% 3.00-3.99 A: 165 16.4% 4.00-4.99 A: 409 40.6% 5.00-5.99 A: 416 41.3% 6.00- A: 0 0.0% All: 1008 100.0% - candid: peaks select " ** list=3" 227 of 3059 peaks, 227 of 3059 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 107 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 227 peaks, 92 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.88E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 94 upper limits added, 0/9 at lower/upper bound, average 4.69 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 94 upper limits, 94 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 12 12.8% 4.00-4.99 A: 51 54.3% 5.00-5.99 A: 30 31.9% 6.00- A: 0 0.0% All: 94 100.0% - candid: distance delete 94 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 557 upper limits, 557 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1008 upper limits, 1008 assignments. - candid: distance unique 493 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 94 upper limits, 94 assignments. - candid: distance unique 42 duplicate distance constraints deleted. - candid: distance multiple 423 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 701 upper limits, 701 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 52 7.4% 4.00-4.99 A: 288 41.1% 5.00-5.99 A: 354 50.5% 6.00- A: 0 0.0% All: 701 100.0% - 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 bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 701 upper limits, 701 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 13 s, f = 5.10376. Structure annealed in 13 s, f = 6.08294. Structure annealed in 13 s, f = 4.61253. Structure annealed in 13 s, f = 4.80869. Structure annealed in 13 s, f = 3.14593. Structure annealed in 13 s, f = 4.25008. Structure annealed in 14 s, f = 8.78329. Structure annealed in 14 s, f = 5.80608. Structure annealed in 13 s, f = 5.17273. Structure annealed in 14 s, f = 52.1732. Structure annealed in 13 s, f = 16.9299. Structure annealed in 13 s, f = 5.77786. Structure annealed in 13 s, f = 5.66125. Structure annealed in 13 s, f = 3.24467. Structure annealed in 13 s, f = 6.38483. Structure annealed in 13 s, f = 4.72784. Structure annealed in 14 s, f = 4.81598. Structure annealed in 13 s, f = 19.1150. Structure annealed in 13 s, f = 9.14391. Structure annealed in 13 s, f = 9.92460. Structure annealed in 13 s, f = 5.04596. Structure annealed in 13 s, f = 4.13106. Structure annealed in 13 s, f = 5.47575. Structure annealed in 13 s, f = 5.35533. Structure annealed in 13 s, f = 3.93517. Structure annealed in 13 s, f = 6.83637. Structure annealed in 13 s, f = 62.0693. Structure annealed in 13 s, f = 3.54093. Structure annealed in 13 s, f = 3.88608. Structure annealed in 13 s, f = 5.62418. Structure annealed in 13 s, f = 8.58259. Structure annealed in 13 s, f = 8.24957. Structure annealed in 13 s, f = 12.1589. Structure annealed in 13 s, f = 5.36972. Structure annealed in 13 s, f = 4.79487. Structure annealed in 13 s, f = 3.82763. Structure annealed in 13 s, f = 4.65585. Structure annealed in 13 s, f = 16.6847. Structure annealed in 13 s, f = 3.74117. Structure annealed in 13 s, f = 3.78066. Structure annealed in 13 s, f = 4.35953. Structure annealed in 13 s, f = 5.02457. Structure annealed in 13 s, f = 3.49387. Structure annealed in 13 s, f = 4.41448. Structure annealed in 13 s, f = 4.30425. Structure annealed in 13 s, f = 5.46420. Structure annealed in 13 s, f = 4.68058. Structure annealed in 13 s, f = 4.51016. Structure annealed in 13 s, f = 3.93853. Structure annealed in 13 s, f = 4.25184. Structure annealed in 13 s, f = 10.0170. Structure annealed in 13 s, f = 5.61353. Structure annealed in 13 s, f = 3.73898. Structure annealed in 13 s, f = 6.91928. Structure annealed in 14 s, f = 3.61875. Structure annealed in 13 s, f = 7.02775. Structure annealed in 13 s, f = 5.11172. Structure annealed in 13 s, f = 4.76423. Structure annealed in 13 s, f = 4.85375. Structure annealed in 13 s, f = 11.0623. Structure annealed in 13 s, f = 5.44990. Structure annealed in 13 s, f = 7.57347. Structure annealed in 13 s, f = 4.09623. Structure annealed in 13 s, f = 7.78903. Structure annealed in 13 s, f = 6.40430. Structure annealed in 13 s, f = 6.01238. Structure annealed in 13 s, f = 4.73078. Structure annealed in 13 s, f = 5.03893. Structure annealed in 13 s, f = 3.22690. Structure annealed in 13 s, f = 8.89663. Structure annealed in 13 s, f = 4.81817. Structure annealed in 13 s, f = 3.85017. Structure annealed in 13 s, f = 8.89667. Structure annealed in 13 s, f = 4.20936. Structure annealed in 13 s, f = 3.37698. Structure annealed in 13 s, f = 4.62311. Structure annealed in 13 s, f = 5.34111. Structure annealed in 13 s, f = 6.15588. Structure annealed in 13 s, f = 6.58943. Structure annealed in 13 s, f = 5.32046. Structure annealed in 13 s, f = 6.17376. Structure annealed in 13 s, f = 6.78099. Structure annealed in 13 s, f = 7.10614. Structure annealed in 13 s, f = 69.9288. Structure annealed in 13 s, f = 4.08867. Structure annealed in 13 s, f = 5.41567. Structure annealed in 13 s, f = 7.40395. Structure annealed in 13 s, f = 5.77045. Structure annealed in 13 s, f = 4.14648. Structure annealed in 14 s, f = 90.2488. Structure annealed in 13 s, f = 4.80779. Structure annealed in 13 s, f = 4.50356. Structure annealed in 13 s, f = 6.09909. Structure annealed in 13 s, f = 9.08663. Structure annealed in 13 s, f = 4.38015. Structure annealed in 13 s, f = 9.26613. Structure annealed in 12 s, f = 11.3527. Structure annealed in 12 s, f = 4.69939. Structure annealed in 13 s, f = 5.55106. Structure annealed in 13 s, f = 3.13938. 100 structures finished in 67 s (0 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 3.14 26 8.3 0.65 3 5.2 0.29 0 40.1 4.20 2 3.15 28 8.2 0.61 2 6.2 0.28 1 45.0 5.79 3 3.23 22 7.2 0.58 2 6.9 0.36 1 34.1 5.22 4 3.24 30 8.0 0.62 2 6.5 0.23 0 47.8 4.66 5 3.38 24 8.0 0.71 2 6.3 0.32 0 34.2 4.29 6 3.49 31 8.9 0.60 3 7.0 0.34 1 44.3 7.97 7 3.54 23 7.0 0.43 4 6.5 0.44 3 68.5 9.95 8 3.62 30 8.6 0.72 2 5.8 0.33 0 46.9 4.91 9 3.74 34 9.1 0.60 3 7.3 0.36 0 43.7 4.61 10 3.74 33 9.0 0.58 2 6.8 0.32 2 61.1 5.94 11 3.78 33 9.0 0.61 3 7.7 0.34 1 38.6 5.07 12 3.83 30 8.1 0.61 4 6.8 0.47 2 58.7 8.45 13 3.85 31 8.8 0.61 4 8.1 0.36 2 50.8 7.92 14 3.89 33 8.9 0.51 4 6.4 0.42 1 50.9 7.84 15 3.93 33 8.9 0.58 3 7.2 0.39 1 55.2 7.60 16 3.94 31 8.6 0.64 4 6.8 0.36 1 47.8 6.43 17 4.09 31 9.5 0.68 3 7.2 0.24 1 51.3 5.05 18 4.10 36 10.2 0.61 3 7.4 0.26 4 66.3 7.29 19 4.13 36 9.4 0.57 4 7.4 0.37 5 61.6 6.42 20 4.15 29 8.9 0.54 3 6.6 0.42 1 57.8 9.74 Ave 3.70 30 8.6 0.60 3 6.8 0.35 1 50.2 6.47 +/- 0.33 4 0.7 0.06 1 0.6 0.06 1 9.7 1.74 Min 3.14 22 7.0 0.43 2 5.2 0.23 0 34.1 4.20 Max 4.15 36 10.2 0.72 4 8.1 0.47 5 68.5 9.95 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 07-Jan-2005 22:21:04