07-Jan-2005 22:38:25 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, 1007 peaks, 589 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 N PHE 60 118.004 118.062 1.045 8 HN PHE 60 8.516 8.516 0.275 10 HB2 PHE 60 2.562 2.570 0.488 5 QE TYR 87 6.952 6.862 0.091 4 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 400 1 -0.229 HB3 LEU 54 441 1 0.488 HB2 PHE 60 461 2 0.275 HN PHE 60 461 3 -1.045 N PHE 60 745 1 0.481 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 9 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, 1133 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, 1007 peaks, 589 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, 1133 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 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 2688 of 7777 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.66E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 583 upper limits added, 0/3 at lower/upper bound, average 3.95 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 583 upper limits, 2258 assignments. - candid: caltab Distance constraints: -2.99 A: 14 2.4% 3.00-3.99 A: 302 51.8% 4.00-4.99 A: 257 44.1% 5.00-5.99 A: 10 1.7% 6.00- A: 0 0.0% All: 583 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 4583 of 7777 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.93E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1056 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, 1056 upper limits, 3732 assignments. - candid: caltab Distance constraints: -2.99 A: 129 12.2% 3.00-3.99 A: 515 48.8% 4.00-4.99 A: 378 35.8% 5.00-5.99 A: 34 3.2% 6.00- A: 0 0.0% All: 1056 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 506 of 7777 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.78E+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, 385 assignments. - candid: caltab Distance constraints: -2.99 A: 16 15.0% 3.00-3.99 A: 80 74.8% 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 385 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 583 upper limits, 2258 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 1056 upper limits, 3732 assignments. - candid: distance unique 67 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 107 upper limits, 385 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 212 of 1671 distance constraints, 690 of 6188 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 212 constraints: 0 unchanged, 212 combined, 0 deleted. - candid: distance select "*, *" 1671 of 1671 distance constraints, 6920 of 6920 assignments selected. - candid: distance multiple 472 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1199 upper limits, 5449 assignments. - candid: caltab Distance constraints: -2.99 A: 87 7.3% 3.00-3.99 A: 642 53.5% 4.00-4.99 A: 443 36.9% 5.00-5.99 A: 27 2.3% 6.00- A: 0 0.0% All: 1199 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, 1199 upper limits, 5449 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 = 173.311. Structure annealed in 31 s, f = 179.296. Structure annealed in 31 s, f = 144.807. Structure annealed in 32 s, f = 195.715. Structure annealed in 32 s, f = 154.783. Structure annealed in 32 s, f = 221.583. Structure annealed in 31 s, f = 232.768. Structure annealed in 31 s, f = 206.152. Structure annealed in 30 s, f = 137.781. Structure annealed in 31 s, f = 155.306. Structure annealed in 31 s, f = 226.291. Structure annealed in 31 s, f = 149.974. Structure annealed in 31 s, f = 139.073. Structure annealed in 31 s, f = 211.181. Structure annealed in 31 s, f = 148.896. Structure annealed in 31 s, f = 155.294. Structure annealed in 31 s, f = 152.819. Structure annealed in 31 s, f = 185.646. Structure annealed in 31 s, f = 183.028. Structure annealed in 32 s, f = 241.285. Structure annealed in 31 s, f = 237.081. Structure annealed in 31 s, f = 194.224. Structure annealed in 31 s, f = 164.870. Structure annealed in 31 s, f = 207.769. Structure annealed in 31 s, f = 171.646. Structure annealed in 32 s, f = 185.995. Structure annealed in 31 s, f = 191.001. Structure annealed in 31 s, f = 207.782. Structure annealed in 32 s, f = 177.083. Structure annealed in 31 s, f = 159.615. Structure annealed in 31 s, f = 163.079. Structure annealed in 31 s, f = 219.695. Structure annealed in 31 s, f = 205.493. Structure annealed in 31 s, f = 203.231. Structure annealed in 31 s, f = 232.325. Structure annealed in 31 s, f = 188.238. Structure annealed in 32 s, f = 173.215. Structure annealed in 32 s, f = 258.121. Structure annealed in 31 s, f = 208.559. Structure annealed in 31 s, f = 151.672. Structure annealed in 31 s, f = 178.312. Structure annealed in 31 s, f = 221.650. Structure annealed in 31 s, f = 176.098. Structure annealed in 32 s, f = 295.543. Structure annealed in 32 s, f = 180.027. Structure annealed in 31 s, f = 170.873. Structure annealed in 31 s, f = 167.580. Structure annealed in 31 s, f = 211.087. Structure annealed in 31 s, f = 211.916. Structure annealed in 31 s, f = 179.753. Structure annealed in 32 s, f = 252.878. Structure annealed in 32 s, f = 236.391. Structure annealed in 31 s, f = 198.654. Structure annealed in 31 s, f = 173.160. Structure annealed in 32 s, f = 160.211. Structure annealed in 31 s, f = 189.895. Structure annealed in 32 s, f = 226.538. Structure annealed in 31 s, f = 368.983. Structure annealed in 31 s, f = 208.235. Structure annealed in 31 s, f = 181.472. Structure annealed in 31 s, f = 148.609. Structure annealed in 31 s, f = 186.428. Structure annealed in 31 s, f = 218.940. Structure annealed in 31 s, f = 144.663. Structure annealed in 31 s, f = 165.175. Structure annealed in 31 s, f = 166.578. Structure annealed in 31 s, f = 144.970. Structure annealed in 31 s, f = 189.112. Structure annealed in 31 s, f = 168.990. Structure annealed in 31 s, f = 151.084. Structure annealed in 31 s, f = 163.719. Structure annealed in 31 s, f = 184.732. Structure annealed in 31 s, f = 169.931. Structure annealed in 31 s, f = 181.739. Structure annealed in 31 s, f = 199.967. Structure annealed in 31 s, f = 206.153. Structure annealed in 31 s, f = 176.032. Structure annealed in 31 s, f = 172.580. Structure annealed in 31 s, f = 290.999. Structure annealed in 32 s, f = 215.976. Structure annealed in 31 s, f = 153.401. Structure annealed in 32 s, f = 217.413. Structure annealed in 31 s, f = 163.095. Structure annealed in 32 s, f = 253.693. Structure annealed in 31 s, f = 183.063. Structure annealed in 31 s, f = 164.276. Structure annealed in 31 s, f = 180.014. Structure annealed in 31 s, f = 159.437. Structure annealed in 31 s, f = 129.460. Structure annealed in 31 s, f = 163.557. Structure annealed in 31 s, f = 172.300. Structure annealed in 31 s, f = 167.298. Structure annealed in 31 s, f = 198.167. Structure annealed in 32 s, f = 222.850. Structure annealed in 32 s, f = 187.183. Structure annealed in 31 s, f = 167.070. Structure annealed in 31 s, f = 168.908. Structure annealed in 31 s, f = 180.459. Structure annealed in 25 s, f = 204.368. Structure annealed in 25 s, f = 206.442. 100 structures finished in 158 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 1 129.46 6 118.6 4.35 87 53.4 0.67 22 283.7 17.82 2 137.78 8 118.3 2.10 99 62.5 0.69 29 493.7 37.84 3 139.07 9 118.9 3.53 98 62.2 0.81 28 382.3 23.37 4 144.66 5 123.3 2.12 129 69.9 0.76 27 511.8 48.97 5 144.81 6 122.1 2.32 116 71.5 0.88 22 404.3 38.86 6 144.97 8 120.8 3.04 111 65.8 0.79 22 310.7 23.28 7 148.61 7 121.9 2.72 102 62.2 1.18 30 487.7 33.95 8 148.90 11 120.3 3.94 101 62.4 0.66 32 456.6 33.11 9 149.97 9 125.4 4.46 90 54.2 0.51 33 432.5 33.46 10 151.08 8 113.1 3.25 97 58.3 0.82 32 534.8 34.10 11 151.67 10 123.7 2.88 113 66.3 0.96 30 394.0 23.91 12 152.82 8 134.4 2.58 101 58.7 0.74 32 466.0 48.94 13 153.40 7 125.9 2.39 122 68.5 0.74 33 518.1 41.27 14 154.78 7 135.8 2.59 115 67.1 0.96 25 436.3 31.68 15 155.29 7 136.7 4.21 98 57.7 0.56 28 435.3 32.65 16 155.31 12 131.6 2.83 107 63.0 0.65 36 480.0 25.58 17 159.44 9 130.0 4.00 104 64.7 0.82 24 370.4 41.11 18 159.62 11 133.9 2.50 118 64.8 0.74 34 527.2 72.98 19 160.21 11 119.7 4.24 117 69.5 0.88 30 416.7 35.10 20 163.08 11 127.8 2.61 132 70.2 0.70 31 577.2 48.38 Ave 150.25 9 125.1 3.13 108 63.6 0.78 29 446.0 36.32 +/- 8.16 2 6.5 0.78 12 5.1 0.15 4 73.2 12.00 Min 129.46 5 113.1 2.10 87 53.4 0.51 22 283.7 17.82 Max 163.08 12 136.7 4.46 132 71.5 1.18 36 577.2 72.98 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, 1199 upper limits, 5449 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, 1007 peaks, 589 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, 1133 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 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 1007 with diagonal assignment : 81 without assignment possibility : 266 with one assignment possibility : 26 with multiple assignment possibilities : 634 with given assignment possibilities : 0 with unique volume contribution : 153 with multiple volume contributions : 507 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 330 with assignment : 677 with unique assignment : 227 with multiple assignment : 450 with reference assignment : 589 with identical reference assignment : 219 with compatible reference assignment : 365 with incompatible reference assignment : 4 with additional reference assignment : 1 with additional assignment : 89 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 4.7 HN PHE 41 2.5 HN ASP- 42 3.0 HN ALA 55 3.0 HN TYR 59 2.6 HN GLU- 85 4.5 HN GLU- 93 2.6 HN ALA 95 3.5 HN ALA 96 7.0 HN GLY 97 4.0 HN TYR 101 5.9 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 : 339 with multiple volume contributions : 826 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 498 with assignment : 1301 with unique assignment : 474 with multiple assignment : 827 with reference assignment : 1125 with identical reference assignment : 439 with compatible reference assignment : 675 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 4.5 HA GLU- 40 5.3 HB2 ASP- 44 3.1 HG3 PRO 46 3.3 HG2 GLU- 93 5.5 HA ALA 96 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 : 29 with multiple volume contributions : 87 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 39 with multiple assignment : 80 with reference assignment : 92 with identical reference assignment : 37 with compatible reference assignment : 51 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: QD TYR 87 4.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 2055 of 6427 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.51E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3923 of 6427 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.35E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 449 of 6427 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.02E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 6427 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1840 of 5949 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 573 upper limits added, 0/3 at lower/upper bound, average 4.14 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 573 upper limits, 1400 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 242 42.2% 4.00-4.99 A: 295 51.5% 5.00-5.99 A: 31 5.4% 6.00- A: 0 0.0% All: 573 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3654 of 5949 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.11E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1055 upper limits added, 12/36 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1055 upper limits, 2802 assignments. - candid: caltab Distance constraints: -2.99 A: 58 5.5% 3.00-3.99 A: 337 31.9% 4.00-4.99 A: 499 47.3% 5.00-5.99 A: 161 15.3% 6.00- A: 0 0.0% All: 1055 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 455 of 5949 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.23E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 108 upper limits added, 0/21 at lower/upper bound, average 4.87 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 108 upper limits, 335 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.9% 3.00-3.99 A: 10 9.3% 4.00-4.99 A: 43 39.8% 5.00-5.99 A: 54 50.0% 6.00- A: 0 0.0% All: 108 100.0% - candid: distance delete 335 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 573 upper limits, 1400 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1055 upper limits, 2802 assignments. - candid: distance unique 146 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 108 upper limits, 335 assignments. - candid: distance unique 13 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 167 of 1577 distance constraints, 465 of 4301 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 167 constraints: 3 unchanged, 164 combined, 0 deleted. - candid: distance select "*, *" 1577 of 1577 distance constraints, 4756 of 4756 assignments selected. - candid: distance multiple 522 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1055 upper limits, 3586 assignments. - candid: caltab Distance constraints: -2.99 A: 29 2.7% 3.00-3.99 A: 319 30.2% 4.00-4.99 A: 560 53.1% 5.00-5.99 A: 147 13.9% 6.00- A: 0 0.0% All: 1055 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, 1055 upper limits, 3586 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 = 39.6509. Structure annealed in 22 s, f = 50.7876. Structure annealed in 23 s, f = 41.0538. Structure annealed in 23 s, f = 57.6364. Structure annealed in 24 s, f = 117.081. Structure annealed in 23 s, f = 36.7836. Structure annealed in 22 s, f = 46.0739. Structure annealed in 23 s, f = 48.4080. Structure annealed in 22 s, f = 36.5871. Structure annealed in 23 s, f = 57.1471. Structure annealed in 23 s, f = 41.8097. Structure annealed in 23 s, f = 38.3171. Structure annealed in 23 s, f = 58.3120. Structure annealed in 23 s, f = 57.1889. Structure annealed in 22 s, f = 57.9212. Structure annealed in 22 s, f = 44.7201. Structure annealed in 23 s, f = 43.9142. Structure annealed in 23 s, f = 59.6685. Structure annealed in 23 s, f = 53.3916. Structure annealed in 23 s, f = 60.1659. Structure annealed in 23 s, f = 69.5141. Structure annealed in 23 s, f = 37.9071. Structure annealed in 23 s, f = 79.8747. Structure annealed in 23 s, f = 43.1650. Structure annealed in 22 s, f = 42.2140. Structure annealed in 23 s, f = 44.4326. Structure annealed in 23 s, f = 76.4069. Structure annealed in 23 s, f = 60.9668. Structure annealed in 23 s, f = 57.5448. Structure annealed in 23 s, f = 46.1910. Structure annealed in 23 s, f = 42.3256. Structure annealed in 23 s, f = 72.4782. Structure annealed in 22 s, f = 59.3960. Structure annealed in 22 s, f = 44.1382. Structure annealed in 23 s, f = 53.9327. Structure annealed in 23 s, f = 61.1483. Structure annealed in 23 s, f = 88.6139. Structure annealed in 23 s, f = 56.6065. Structure annealed in 22 s, f = 38.6161. Structure annealed in 22 s, f = 42.2131. Structure annealed in 23 s, f = 44.4856. Structure annealed in 23 s, f = 45.9530. Structure annealed in 23 s, f = 60.6857. Structure annealed in 23 s, f = 75.6180. Structure annealed in 23 s, f = 43.9300. Structure annealed in 23 s, f = 60.6024. Structure annealed in 23 s, f = 55.8979. Structure annealed in 23 s, f = 112.408. Structure annealed in 23 s, f = 83.7916. Structure annealed in 23 s, f = 44.2425. Structure annealed in 23 s, f = 38.7672. Structure annealed in 23 s, f = 80.2214. Structure annealed in 23 s, f = 83.0183. Structure annealed in 22 s, f = 35.5497. Structure annealed in 23 s, f = 63.4243. Structure annealed in 23 s, f = 38.6173. Structure annealed in 23 s, f = 57.9336. Structure annealed in 22 s, f = 43.9617. Structure annealed in 23 s, f = 51.6161. Structure annealed in 23 s, f = 59.3323. Structure annealed in 23 s, f = 76.1585. Structure annealed in 23 s, f = 64.6094. Structure annealed in 23 s, f = 46.1068. Structure annealed in 22 s, f = 42.5086. Structure annealed in 23 s, f = 52.7712. Structure annealed in 23 s, f = 49.1125. Structure annealed in 23 s, f = 76.7236. Structure annealed in 23 s, f = 60.1784. Structure annealed in 23 s, f = 45.9395. Structure annealed in 23 s, f = 42.8066. Structure annealed in 23 s, f = 60.1742. Structure annealed in 23 s, f = 38.2545. Structure annealed in 22 s, f = 45.7652. Structure annealed in 23 s, f = 74.4310. Structure annealed in 23 s, f = 47.3476. Structure annealed in 23 s, f = 47.6177. Structure annealed in 23 s, f = 81.7955. Structure annealed in 23 s, f = 60.2391. Structure annealed in 22 s, f = 35.2692. Structure annealed in 23 s, f = 43.7513. Structure annealed in 23 s, f = 47.4637. Structure annealed in 23 s, f = 46.3319. Structure annealed in 23 s, f = 83.9811. Structure annealed in 23 s, f = 54.9905. Structure annealed in 22 s, f = 43.3598. Structure annealed in 23 s, f = 59.4590. Structure annealed in 23 s, f = 46.4402. Structure annealed in 23 s, f = 38.3944. Structure annealed in 23 s, f = 55.4989. Structure annealed in 23 s, f = 47.5797. Structure annealed in 23 s, f = 59.2937. Structure annealed in 23 s, f = 39.8437. Structure annealed in 23 s, f = 40.2039. Structure annealed in 23 s, f = 54.0742. Structure annealed in 23 s, f = 43.8215. Structure annealed in 23 s, f = 51.4580. Structure annealed in 22 s, f = 46.9877. Structure annealed in 23 s, f = 68.9458. Structure annealed in 23 s, f = 45.2189. Structure annealed in 23 s, f = 88.3318. 100 structures finished in 115 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 35.27 8 46.1 1.36 29 24.6 0.50 16 190.1 17.78 2 35.55 7 44.6 1.50 34 25.0 0.48 19 232.3 16.14 3 36.59 6 50.5 1.54 34 26.9 0.54 11 158.0 14.56 4 36.78 7 45.9 1.51 34 26.6 0.49 16 179.3 14.16 5 37.91 9 45.7 1.31 36 28.9 0.64 14 184.2 14.25 6 38.25 10 48.2 1.54 28 22.1 0.53 20 201.6 13.38 7 38.32 10 46.0 1.56 24 22.2 0.58 20 239.4 18.20 8 38.39 10 45.6 1.41 27 24.1 0.56 19 248.4 29.22 9 38.62 5 47.2 1.64 35 27.5 0.55 16 220.3 23.50 10 38.62 5 46.6 1.58 41 27.0 0.52 22 255.6 16.14 11 38.77 8 47.6 1.60 18 23.0 0.46 20 231.6 14.25 12 39.65 9 48.6 1.93 23 21.9 0.54 15 188.2 17.79 13 39.84 11 47.6 1.66 31 25.7 0.52 22 239.6 17.07 14 40.19 8 46.8 1.53 31 24.8 0.53 21 235.3 22.42 15 41.05 9 51.9 1.64 39 26.3 0.41 15 220.6 22.39 16 41.81 8 53.3 1.79 25 26.0 0.45 18 189.9 13.48 17 42.21 12 47.2 1.44 38 29.2 0.56 17 223.1 16.06 18 42.21 8 48.7 1.26 38 27.3 0.64 20 321.3 24.97 19 42.33 11 54.5 1.26 24 25.8 0.40 21 275.3 18.10 20 42.51 8 54.5 1.50 39 27.5 0.57 18 219.7 19.75 Ave 39.24 8 48.3 1.53 31 25.6 0.52 18 222.7 18.18 +/- 2.20 2 2.9 0.16 6 2.1 0.06 3 36.4 4.21 Min 35.27 5 44.6 1.26 18 21.9 0.40 11 158.0 13.38 Max 42.51 12 54.5 1.93 41 29.2 0.64 22 321.3 29.22 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, 1055 upper limits, 3586 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, 1007 peaks, 589 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, 1133 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 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 1007 with diagonal assignment : 81 without assignment possibility : 266 with one assignment possibility : 26 with multiple assignment possibilities : 634 with given assignment possibilities : 0 with unique volume contribution : 358 with multiple volume contributions : 302 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 324 with assignment : 683 with unique assignment : 429 with multiple assignment : 254 with reference assignment : 589 with identical reference assignment : 400 with compatible reference assignment : 183 with incompatible reference assignment : 5 with additional reference assignment : 1 with additional assignment : 95 Atoms with eliminated volume contribution > 2.5: HN GLY 48 2.6 HN ALA 55 3.0 HA TYR 59 3.8 HN GLU- 85 5.6 HN GLU- 93 2.7 HN ALA 96 7.0 HN GLY 97 3.1 HN TYR 101 5.6 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 : 669 with multiple volume contributions : 496 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 491 with assignment : 1308 with unique assignment : 802 with multiple assignment : 506 with reference assignment : 1125 with identical reference assignment : 726 with compatible reference assignment : 385 with incompatible reference assignment : 12 with additional reference assignment : 2 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: HG3 PRO 46 2.5 QB ALA 92 2.7 HG2 GLU- 93 4.6 HA ALA 96 2.7 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 : 43 with multiple volume contributions : 73 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 53 with multiple assignment : 68 with reference assignment : 92 with identical reference assignment : 47 with compatible reference assignment : 40 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1412 of 4398 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.60E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2643 of 4398 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 3033 peaks, 343 of 4398 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.86E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4398 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1318 of 4176 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 567 upper limits added, 0/3 at lower/upper bound, average 4.13 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 567 upper limits, 872 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 241 42.5% 4.00-4.99 A: 291 51.3% 5.00-5.99 A: 30 5.3% 6.00- A: 0 0.0% All: 567 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2521 of 4176 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.32E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1046 upper limits added, 12/38 at lower/upper bound, average 4.20 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1046 upper limits, 1660 assignments. - candid: caltab Distance constraints: -2.99 A: 56 5.4% 3.00-3.99 A: 330 31.5% 4.00-4.99 A: 501 47.9% 5.00-5.99 A: 159 15.2% 6.00- A: 0 0.0% All: 1046 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 337 of 4176 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.70E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 105 upper limits added, 0/29 at lower/upper bound, average 4.97 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 105 upper limits, 214 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 8 7.6% 4.00-4.99 A: 35 33.3% 5.00-5.99 A: 61 58.1% 6.00- A: 0 0.0% All: 105 100.0% - candid: distance delete 214 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 567 upper limits, 872 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1046 upper limits, 1660 assignments. - candid: distance unique 335 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 105 upper limits, 214 assignments. - candid: distance unique 19 duplicate distance constraints deleted. - candid: distance multiple 433 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 931 upper limits, 1685 assignments. - candid: caltab Distance constraints: -2.99 A: 17 1.8% 3.00-3.99 A: 251 27.0% 4.00-4.99 A: 479 51.5% 5.00-5.99 A: 184 19.8% 6.00- A: 0 0.0% All: 931 100.0% - 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, 931 upper limits, 1685 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 = 58.6033. Structure annealed in 17 s, f = 36.9488. Structure annealed in 17 s, f = 38.2750. Structure annealed in 17 s, f = 44.6122. Structure annealed in 17 s, f = 103.165. Structure annealed in 17 s, f = 57.9076. Structure annealed in 17 s, f = 37.0041. Structure annealed in 17 s, f = 58.2852. Structure annealed in 17 s, f = 56.5778. Structure annealed in 17 s, f = 76.9786. Structure annealed in 17 s, f = 45.4161. Structure annealed in 17 s, f = 61.4445. Structure annealed in 18 s, f = 111.652. Structure annealed in 17 s, f = 45.4055. Structure annealed in 17 s, f = 64.3705. Structure annealed in 17 s, f = 58.4685. Structure annealed in 17 s, f = 61.8932. Structure annealed in 17 s, f = 77.7518. Structure annealed in 17 s, f = 38.9136. Structure annealed in 17 s, f = 42.7180. Structure annealed in 17 s, f = 61.8178. Structure annealed in 17 s, f = 60.3799. Structure annealed in 17 s, f = 45.7066. Structure annealed in 17 s, f = 58.0068. Structure annealed in 17 s, f = 91.1029. Structure annealed in 17 s, f = 67.1634. Structure annealed in 17 s, f = 59.4797. Structure annealed in 17 s, f = 42.4973. Structure annealed in 17 s, f = 65.6187. Structure annealed in 17 s, f = 65.4226. Structure annealed in 17 s, f = 43.5563. Structure annealed in 17 s, f = 75.3291. Structure annealed in 17 s, f = 39.1466. Structure annealed in 17 s, f = 54.0081. Structure annealed in 17 s, f = 56.8038. Structure annealed in 17 s, f = 71.6589. Structure annealed in 17 s, f = 64.9400. Structure annealed in 17 s, f = 59.1526. Structure annealed in 17 s, f = 33.8892. Structure annealed in 17 s, f = 79.1272. Structure annealed in 17 s, f = 38.2414. Structure annealed in 17 s, f = 39.3539. Structure annealed in 17 s, f = 48.2664. Structure annealed in 17 s, f = 44.3954. Structure annealed in 17 s, f = 36.4493. Structure annealed in 17 s, f = 61.8851. Structure annealed in 17 s, f = 41.9644. Structure annealed in 17 s, f = 82.5818. Structure annealed in 17 s, f = 33.8443. Structure annealed in 17 s, f = 61.6844. Structure annealed in 17 s, f = 68.4448. Structure annealed in 17 s, f = 72.3271. Structure annealed in 17 s, f = 41.6562. Structure annealed in 17 s, f = 39.4024. Structure annealed in 17 s, f = 64.4219. Structure annealed in 17 s, f = 38.3643. Structure annealed in 17 s, f = 69.6915. Structure annealed in 17 s, f = 82.6747. Structure annealed in 17 s, f = 86.8188. Structure annealed in 17 s, f = 44.1308. Structure annealed in 17 s, f = 65.7465. Structure annealed in 17 s, f = 47.3988. Structure annealed in 17 s, f = 82.2300. Structure annealed in 17 s, f = 47.4268. Structure annealed in 17 s, f = 41.9767. Structure annealed in 17 s, f = 92.8423. Structure annealed in 17 s, f = 58.2289. Structure annealed in 17 s, f = 50.6760. Structure annealed in 17 s, f = 91.7773. Structure annealed in 17 s, f = 48.9737. Structure annealed in 17 s, f = 54.6334. Structure annealed in 17 s, f = 39.4602. Structure annealed in 17 s, f = 77.3014. Structure annealed in 17 s, f = 60.1885. Structure annealed in 17 s, f = 35.9889. Structure annealed in 17 s, f = 59.0014. Structure annealed in 18 s, f = 60.0127. Structure annealed in 17 s, f = 41.1825. Structure annealed in 17 s, f = 93.6455. Structure annealed in 17 s, f = 44.5325. Structure annealed in 17 s, f = 35.9880. Structure annealed in 17 s, f = 42.5912. Structure annealed in 17 s, f = 38.2664. Structure annealed in 17 s, f = 35.1213. Structure annealed in 17 s, f = 61.6186. Structure annealed in 17 s, f = 38.4590. Structure annealed in 17 s, f = 57.3987. Structure annealed in 17 s, f = 46.7594. Structure annealed in 17 s, f = 35.9937. Structure annealed in 17 s, f = 51.0815. Structure annealed in 17 s, f = 44.4875. Structure annealed in 17 s, f = 81.9791. Structure annealed in 17 s, f = 47.3011. Structure annealed in 17 s, f = 44.5271. Structure annealed in 17 s, f = 78.8038. Structure annealed in 17 s, f = 64.1500. Structure annealed in 17 s, f = 105.262. Structure annealed in 17 s, f = 62.8634. Structure annealed in 17 s, f = 112.090. Structure annealed in 17 s, f = 43.8151. 100 structures finished in 87 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 33.84 17 42.2 1.28 30 24.1 0.46 29 291.6 24.51 2 33.89 16 46.1 1.16 34 25.2 0.52 18 204.7 16.33 3 35.12 14 47.2 1.32 29 24.1 0.47 19 233.0 17.63 4 35.99 16 45.5 1.21 31 26.4 0.52 19 239.2 19.76 5 35.99 19 44.6 1.31 36 28.2 0.54 19 249.5 24.37 6 35.99 15 45.5 1.19 35 27.9 0.48 19 250.0 23.37 7 36.45 18 48.1 1.30 35 26.3 0.68 18 239.9 21.17 8 36.95 17 47.2 1.14 37 28.3 0.47 19 240.0 20.02 9 37.00 18 45.6 1.37 37 29.9 0.52 17 252.1 24.45 10 38.24 14 49.1 1.32 38 29.0 0.52 20 247.3 21.12 11 38.27 18 49.0 1.42 35 28.1 0.47 17 246.5 19.69 12 38.27 18 48.3 1.20 39 28.8 0.49 19 247.9 22.33 13 38.36 17 46.1 1.21 35 29.4 0.59 20 252.9 25.26 14 38.46 16 50.2 1.28 40 28.1 0.45 19 261.1 22.57 15 38.91 19 46.4 1.37 41 31.9 0.52 17 220.3 21.28 16 39.15 15 48.2 1.27 38 29.6 0.53 16 213.2 21.29 17 39.35 22 48.6 1.23 41 29.2 0.50 23 246.6 25.90 18 39.40 17 47.1 1.17 45 31.3 0.50 23 266.1 19.96 19 39.46 19 48.5 1.24 41 29.5 0.59 19 217.1 19.35 20 41.18 16 48.6 2.11 42 30.9 0.71 15 194.2 23.23 Ave 37.51 17 47.1 1.31 37 28.3 0.53 19 240.7 21.68 +/- 1.91 2 1.8 0.20 4 2.1 0.07 3 21.8 2.50 Min 33.84 14 42.2 1.14 29 24.1 0.45 15 194.2 16.33 Max 41.18 22 50.2 2.11 45 31.9 0.71 29 291.6 25.90 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, 931 upper limits, 1685 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, 1007 peaks, 589 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, 1133 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 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 1007 with diagonal assignment : 81 without assignment possibility : 266 with one assignment possibility : 26 with multiple assignment possibilities : 634 with given assignment possibilities : 0 with unique volume contribution : 382 with multiple volume contributions : 278 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 327 with assignment : 680 with unique assignment : 442 with multiple assignment : 238 with reference assignment : 589 with identical reference assignment : 399 with compatible reference assignment : 183 with incompatible reference assignment : 5 with additional reference assignment : 2 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN GLY 48 2.8 HN ALA 55 3.0 HA TYR 59 4.0 HN LYS+ 77 2.5 HN GLU- 85 7.8 HN GLU- 93 2.9 HN ARG+ 94 3.0 HN ALA 96 7.0 HN GLY 97 3.1 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 : 724 with multiple volume contributions : 441 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 493 with assignment : 1306 with unique assignment : 851 with multiple assignment : 455 with reference assignment : 1125 with identical reference assignment : 754 with compatible reference assignment : 351 with incompatible reference assignment : 18 with additional reference assignment : 2 with additional assignment : 183 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.1 HG3 PRO 46 2.6 HG2 GLU- 93 6.0 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 : 105 with assignment : 122 with unique assignment : 62 with multiple assignment : 60 with reference assignment : 92 with identical reference assignment : 51 with compatible reference assignment : 36 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1333 of 4135 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2478 of 4135 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.20E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 324 of 4135 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.48E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4135 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1291 of 4010 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" 562 upper limits added, 0/3 at lower/upper bound, average 4.14 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 562 upper limits, 840 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 286 50.9% 5.00-5.99 A: 31 5.5% 6.00- A: 0 0.0% All: 562 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2405 of 4010 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.94E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1033 upper limits added, 13/27 at lower/upper bound, average 4.10 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1033 upper limits, 1531 assignments. - candid: caltab Distance constraints: -2.99 A: 70 6.8% 3.00-3.99 A: 370 35.8% 4.00-4.99 A: 484 46.9% 5.00-5.99 A: 109 10.6% 6.00- A: 0 0.0% All: 1033 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 314 of 4010 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.82E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/11 at lower/upper bound, average 4.72 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 103 upper limits, 189 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 12 11.7% 4.00-4.99 A: 52 50.5% 5.00-5.99 A: 38 36.9% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 189 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 562 upper limits, 840 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1033 upper limits, 1531 assignments. - candid: distance unique 350 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 103 upper limits, 189 assignments. - candid: distance unique 23 duplicate distance constraints deleted. - candid: distance multiple 407 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 918 upper limits, 1527 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.5% 3.00-3.99 A: 267 29.1% 4.00-4.99 A: 490 53.4% 5.00-5.99 A: 138 15.0% 6.00- A: 0 0.0% All: 918 100.0% - 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, 918 upper limits, 1527 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 = 85.8905. Structure annealed in 16 s, f = 20.4648. Structure annealed in 17 s, f = 24.0432. Structure annealed in 17 s, f = 23.7640. Structure annealed in 17 s, f = 28.5943. Structure annealed in 17 s, f = 23.3079. Structure annealed in 17 s, f = 33.1707. Structure annealed in 17 s, f = 21.4757. Structure annealed in 16 s, f = 23.1564. Structure annealed in 16 s, f = 23.5094. Structure annealed in 17 s, f = 27.7732. Structure annealed in 17 s, f = 25.9305. Structure annealed in 17 s, f = 26.4756. Structure annealed in 17 s, f = 25.9987. Structure annealed in 16 s, f = 22.7904. Structure annealed in 16 s, f = 21.4680. Structure annealed in 17 s, f = 33.2998. Structure annealed in 17 s, f = 22.7858. Structure annealed in 17 s, f = 58.0586. Structure annealed in 17 s, f = 24.0529. Structure annealed in 17 s, f = 24.8531. Structure annealed in 16 s, f = 22.2604. Structure annealed in 17 s, f = 26.8296. Structure annealed in 17 s, f = 25.3249. Structure annealed in 16 s, f = 28.9693. Structure annealed in 17 s, f = 31.7192. Structure annealed in 17 s, f = 24.5778. Structure annealed in 17 s, f = 26.4380. Structure annealed in 17 s, f = 24.8891. Structure annealed in 17 s, f = 23.9867. Structure annealed in 17 s, f = 26.7319. Structure annealed in 16 s, f = 22.2596. Structure annealed in 17 s, f = 29.0867. Structure annealed in 16 s, f = 24.8255. Structure annealed in 17 s, f = 50.3159. Structure annealed in 17 s, f = 26.2946. Structure annealed in 17 s, f = 113.084. Structure annealed in 16 s, f = 24.1654. Structure annealed in 17 s, f = 25.7522. Structure annealed in 16 s, f = 27.5376. Structure annealed in 17 s, f = 31.3086. Structure annealed in 17 s, f = 23.9311. Structure annealed in 17 s, f = 24.7360. Structure annealed in 17 s, f = 22.6352. Structure annealed in 17 s, f = 26.2690. Structure annealed in 17 s, f = 51.8496. Structure annealed in 17 s, f = 24.2745. Structure annealed in 17 s, f = 32.1756. Structure annealed in 16 s, f = 22.5001. Structure annealed in 17 s, f = 60.2247. Structure annealed in 16 s, f = 32.2963. Structure annealed in 17 s, f = 23.0615. Structure annealed in 17 s, f = 28.2314. Structure annealed in 16 s, f = 20.2054. Structure annealed in 17 s, f = 22.4364. Structure annealed in 16 s, f = 25.1756. Structure annealed in 17 s, f = 23.5316. Structure annealed in 16 s, f = 28.6358. Structure annealed in 17 s, f = 18.6637. Structure annealed in 17 s, f = 23.1951. Structure annealed in 16 s, f = 56.9331. Structure annealed in 17 s, f = 24.7088. Structure annealed in 17 s, f = 78.3936. Structure annealed in 16 s, f = 32.8534. Structure annealed in 17 s, f = 32.5103. Structure annealed in 17 s, f = 25.2540. Structure annealed in 17 s, f = 20.8082. Structure annealed in 17 s, f = 60.5048. Structure annealed in 17 s, f = 46.6439. Structure annealed in 17 s, f = 27.6982. Structure annealed in 17 s, f = 25.6808. Structure annealed in 17 s, f = 54.5606. Structure annealed in 16 s, f = 26.8491. Structure annealed in 17 s, f = 97.0279. Structure annealed in 16 s, f = 24.2220. Structure annealed in 17 s, f = 33.5239. Structure annealed in 17 s, f = 31.8590. Structure annealed in 17 s, f = 21.2637. Structure annealed in 16 s, f = 22.9900. Structure annealed in 17 s, f = 29.8679. Structure annealed in 16 s, f = 27.1384. Structure annealed in 17 s, f = 24.0794. Structure annealed in 17 s, f = 45.1466. Structure annealed in 17 s, f = 24.2420. Structure annealed in 16 s, f = 21.5727. Structure annealed in 17 s, f = 31.4622. Structure annealed in 16 s, f = 36.8981. Structure annealed in 17 s, f = 28.9073. Structure annealed in 17 s, f = 53.8580. Structure annealed in 17 s, f = 23.4631. Structure annealed in 17 s, f = 31.1759. Structure annealed in 16 s, f = 27.0174. Structure annealed in 17 s, f = 48.2617. Structure annealed in 17 s, f = 22.2956. Structure annealed in 17 s, f = 25.5252. Structure annealed in 17 s, f = 45.5719. Structure annealed in 16 s, f = 22.8572. Structure annealed in 17 s, f = 22.7329. Structure annealed in 17 s, f = 22.5575. Structure annealed in 16 s, f = 22.8096. 100 structures finished in 85 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 18.66 46 36.6 0.69 13 18.2 0.45 10 152.8 18.82 2 20.21 37 35.7 0.83 21 19.3 0.45 13 140.4 9.81 3 20.46 39 35.9 0.76 18 19.9 0.37 11 157.2 14.59 4 20.81 46 37.5 0.73 19 20.9 0.45 12 164.1 15.46 5 21.26 49 37.3 0.73 21 21.6 0.42 12 147.4 14.38 6 21.47 49 39.1 0.72 18 21.7 0.42 9 126.0 14.71 7 21.48 46 37.1 0.86 24 20.9 0.51 10 138.7 12.94 8 21.57 40 35.8 0.94 21 20.5 0.49 16 180.4 19.90 9 22.26 53 41.2 0.76 21 21.2 0.41 10 139.1 15.67 10 22.26 46 37.3 0.76 21 21.8 0.37 12 179.6 23.40 11 22.30 48 38.7 0.82 25 21.4 0.41 12 144.2 12.55 12 22.44 52 40.4 0.85 12 19.1 0.37 17 185.3 16.08 13 22.50 54 37.0 0.78 29 22.8 0.42 11 165.5 18.11 14 22.56 44 38.1 0.85 23 22.7 0.46 10 143.1 14.15 15 22.64 42 35.9 0.82 25 22.0 0.52 17 177.5 13.93 16 22.73 44 38.2 0.78 28 22.8 0.47 12 135.9 10.30 17 22.79 45 36.5 0.79 26 21.8 0.57 12 163.6 15.56 18 22.79 50 38.6 0.84 20 22.7 0.46 16 184.8 15.80 19 22.81 47 38.8 0.72 25 24.1 0.51 9 144.9 21.55 20 22.86 47 40.3 0.86 19 22.0 0.50 12 158.5 14.67 Ave 21.84 46 37.8 0.79 21 21.4 0.45 12 156.4 15.62 +/- 1.08 4 1.6 0.06 4 1.4 0.05 2 17.6 3.31 Min 18.66 37 35.7 0.69 12 18.2 0.37 9 126.0 9.81 Max 22.86 54 41.2 0.94 29 24.1 0.57 17 185.3 23.40 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, 918 upper limits, 1527 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, 1007 peaks, 589 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, 1133 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 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 1007 with diagonal assignment : 81 without assignment possibility : 266 with one assignment possibility : 26 with multiple assignment possibilities : 634 with given assignment possibilities : 0 with unique volume contribution : 425 with multiple volume contributions : 235 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 328 with assignment : 679 with unique assignment : 480 with multiple assignment : 199 with reference assignment : 589 with identical reference assignment : 433 with compatible reference assignment : 148 with incompatible reference assignment : 6 with additional reference assignment : 2 with additional assignment : 92 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN GLY 48 2.6 HN ALA 55 2.9 HA TYR 59 4.0 HN LYS+ 77 2.6 HN GLU- 85 7.8 HN GLU- 93 2.8 HN ARG+ 94 2.9 HN ALA 96 6.9 HN GLY 97 3.2 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 : 783 with multiple volume contributions : 382 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 492 with assignment : 1307 with unique assignment : 905 with multiple assignment : 402 with reference assignment : 1125 with identical reference assignment : 800 with compatible reference assignment : 307 with incompatible reference assignment : 15 with additional reference assignment : 3 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: HB3 ARG+ 78 2.8 HB3 LEU 82 2.6 HG2 GLU- 93 5.9 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 : 60 with multiple volume contributions : 56 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 68 with multiple assignment : 53 with reference assignment : 92 with identical reference assignment : 55 with compatible reference assignment : 31 with incompatible reference assignment : 6 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" 1007 of 3033 peaks, 1276 of 3947 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.16E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2371 of 3947 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 300 of 3947 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.54E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3947 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1232 of 3821 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 560 upper limits added, 0/9 at lower/upper bound, average 4.33 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 560 upper limits, 779 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 166 29.6% 4.00-4.99 A: 320 57.1% 5.00-5.99 A: 70 12.5% 6.00- A: 0 0.0% All: 560 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2295 of 3821 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1029 upper limits added, 9/64 at lower/upper bound, average 4.31 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1029 upper limits, 1417 assignments. - candid: caltab Distance constraints: -2.99 A: 47 4.6% 3.00-3.99 A: 284 27.6% 4.00-4.99 A: 505 49.1% 5.00-5.99 A: 193 18.8% 6.00- A: 0 0.0% All: 1029 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 294 of 3821 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.82E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/10 at lower/upper bound, average 4.72 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 103 upper limits, 169 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 12 11.7% 4.00-4.99 A: 52 50.5% 5.00-5.99 A: 38 36.9% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 169 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 560 upper limits, 779 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1029 upper limits, 1417 assignments. - candid: distance unique 371 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 103 upper limits, 169 assignments. - candid: distance unique 23 duplicate distance constraints deleted. - candid: distance multiple 441 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 857 upper limits, 1302 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.5% 3.00-3.99 A: 177 20.7% 4.00-4.99 A: 451 52.6% 5.00-5.99 A: 216 25.2% 6.00- A: 0 0.0% All: 857 100.0% - 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, 857 upper limits, 1302 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 = 10.7627. Structure annealed in 15 s, f = 12.2782. Structure annealed in 16 s, f = 9.46626. Structure annealed in 16 s, f = 31.1980. Structure annealed in 16 s, f = 12.1434. Structure annealed in 16 s, f = 7.69064. Structure annealed in 16 s, f = 17.6454. Structure annealed in 16 s, f = 10.6674. Structure annealed in 16 s, f = 13.0401. Structure annealed in 16 s, f = 15.6720. Structure annealed in 16 s, f = 11.4109. Structure annealed in 16 s, f = 10.2917. Structure annealed in 16 s, f = 9.40299. Structure annealed in 16 s, f = 13.9835. Structure annealed in 15 s, f = 43.9124. Structure annealed in 16 s, f = 53.5193. Structure annealed in 16 s, f = 7.07430. Structure annealed in 16 s, f = 28.7459. Structure annealed in 16 s, f = 17.1609. Structure annealed in 16 s, f = 7.39898. Structure annealed in 16 s, f = 11.2863. Structure annealed in 16 s, f = 28.3526. Structure annealed in 16 s, f = 10.0287. Structure annealed in 16 s, f = 9.03141. Structure annealed in 15 s, f = 27.5756. Structure annealed in 16 s, f = 11.1290. Structure annealed in 16 s, f = 11.2260. Structure annealed in 16 s, f = 9.33873. Structure annealed in 16 s, f = 9.68455. Structure annealed in 16 s, f = 12.1783. Structure annealed in 16 s, f = 16.4365. Structure annealed in 16 s, f = 17.5919. Structure annealed in 15 s, f = 12.2260. Structure annealed in 15 s, f = 8.98156. Structure annealed in 16 s, f = 18.7916. Structure annealed in 16 s, f = 8.30359. Structure annealed in 16 s, f = 8.77943. Structure annealed in 16 s, f = 7.20635. Structure annealed in 15 s, f = 8.71981. Structure annealed in 16 s, f = 11.7445. Structure annealed in 16 s, f = 12.0657. Structure annealed in 16 s, f = 14.1024. Structure annealed in 16 s, f = 11.7909. Structure annealed in 15 s, f = 9.82777. Structure annealed in 16 s, f = 13.3472. Structure annealed in 16 s, f = 15.5612. Structure annealed in 16 s, f = 28.8453. Structure annealed in 16 s, f = 7.18825. Structure annealed in 15 s, f = 11.6134. Structure annealed in 15 s, f = 8.25403. Structure annealed in 16 s, f = 10.4389. Structure annealed in 16 s, f = 10.9508. Structure annealed in 16 s, f = 13.7526. Structure annealed in 16 s, f = 12.6605. Structure annealed in 15 s, f = 12.9778. Structure annealed in 16 s, f = 9.80193. Structure annealed in 16 s, f = 81.1577. Structure annealed in 15 s, f = 8.29980. Structure annealed in 16 s, f = 10.1068. Structure annealed in 16 s, f = 10.6520. Structure annealed in 15 s, f = 10.2262. Structure annealed in 16 s, f = 10.5905. Structure annealed in 16 s, f = 8.00015. Structure annealed in 15 s, f = 13.2065. Structure annealed in 16 s, f = 14.8629. Structure annealed in 16 s, f = 10.4983. Structure annealed in 16 s, f = 12.4666. Structure annealed in 16 s, f = 12.7783. Structure annealed in 16 s, f = 12.8729. Structure annealed in 16 s, f = 9.04404. Structure annealed in 16 s, f = 9.43452. Structure annealed in 16 s, f = 12.8100. Structure annealed in 15 s, f = 9.07351. Structure annealed in 16 s, f = 71.1682. Structure annealed in 16 s, f = 12.2837. Structure annealed in 16 s, f = 13.6608. Structure annealed in 16 s, f = 15.9427. Structure annealed in 16 s, f = 8.13781. Structure annealed in 16 s, f = 7.44140. Structure annealed in 15 s, f = 41.3744. Structure annealed in 16 s, f = 12.3996. Structure annealed in 16 s, f = 9.10983. Structure annealed in 16 s, f = 19.2628. Structure annealed in 16 s, f = 26.7919. Structure annealed in 15 s, f = 10.0841. Structure annealed in 16 s, f = 10.2056. Structure annealed in 16 s, f = 10.8713. Structure annealed in 16 s, f = 60.9150. Structure annealed in 16 s, f = 12.1093. Structure annealed in 15 s, f = 13.0203. Structure annealed in 16 s, f = 10.2073. Structure annealed in 16 s, f = 63.8047. Structure annealed in 16 s, f = 53.5397. Structure annealed in 16 s, f = 9.39975. Structure annealed in 15 s, f = 15.5982. Structure annealed in 16 s, f = 9.26649. Structure annealed in 15 s, f = 9.40238. Structure annealed in 16 s, f = 14.7883. Structure annealed in 15 s, f = 11.0324. Structure annealed in 16 s, f = 11.5335. 100 structures finished in 80 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 7.07 59 15.8 0.52 5 10.5 0.33 8 118.0 11.51 2 7.19 61 16.7 0.51 5 10.4 0.31 8 115.4 11.61 3 7.21 62 16.1 0.52 7 10.9 0.29 7 116.1 11.91 4 7.40 62 16.5 0.48 6 11.0 0.31 7 111.2 12.48 5 7.44 61 16.0 0.49 10 11.6 0.30 9 113.9 11.21 6 7.69 62 15.6 0.52 8 12.7 0.31 9 109.7 11.54 7 8.00 64 17.0 0.49 9 13.3 0.27 7 97.4 11.08 8 8.14 61 17.2 0.64 4 13.0 0.27 9 110.0 10.39 9 8.25 60 17.9 0.54 7 11.1 0.32 7 121.5 12.31 10 8.30 54 16.5 0.54 8 12.9 0.43 6 104.9 11.53 11 8.30 63 17.3 0.49 4 12.5 0.34 7 122.4 12.46 12 8.72 69 18.0 0.59 7 13.1 0.32 13 137.4 11.14 13 8.78 66 18.0 0.64 5 13.0 0.32 9 112.7 11.94 14 8.98 63 18.1 0.55 8 12.8 0.30 9 120.5 16.44 15 9.03 61 17.4 0.54 7 13.6 0.31 12 140.5 13.27 16 9.04 61 17.9 0.55 10 13.3 0.31 7 108.5 11.45 17 9.07 64 17.7 0.63 7 12.4 0.31 10 131.0 16.74 18 9.11 62 17.8 0.61 9 13.3 0.27 9 139.8 12.88 19 9.27 69 19.6 0.52 7 12.0 0.34 10 136.5 12.66 20 9.34 70 19.9 0.57 11 13.0 0.32 8 114.2 14.17 Ave 8.32 63 17.3 0.55 7 12.3 0.31 9 119.1 12.44 +/- 0.75 4 1.1 0.05 2 1.0 0.03 2 11.9 1.62 Min 7.07 54 15.6 0.48 4 10.4 0.27 6 97.4 10.39 Max 9.34 70 19.9 0.64 11 13.6 0.43 13 140.5 16.74 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, 857 upper limits, 1302 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, 1007 peaks, 589 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, 1133 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 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 1007 with diagonal assignment : 81 without assignment possibility : 266 with one assignment possibility : 26 with multiple assignment possibilities : 634 with given assignment possibilities : 0 with unique volume contribution : 468 with multiple volume contributions : 192 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 328 with assignment : 679 with unique assignment : 516 with multiple assignment : 163 with reference assignment : 589 with identical reference assignment : 462 with compatible reference assignment : 117 with incompatible reference assignment : 9 with additional reference assignment : 1 with additional assignment : 91 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN GLY 48 2.5 HN ALA 55 2.9 HA TYR 59 4.0 HN LYS+ 67 2.8 HN LYS+ 77 2.6 HN GLU- 85 6.9 HN GLU- 93 2.7 HN ARG+ 94 2.9 HN ALA 96 6.9 HN GLY 97 3.1 HN TYR 101 4.9 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 : 846 with multiple volume contributions : 319 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 492 with assignment : 1307 with unique assignment : 960 with multiple assignment : 347 with reference assignment : 1125 with identical reference assignment : 838 with compatible reference assignment : 263 with incompatible reference assignment : 21 with additional reference assignment : 3 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: HB3 ARG+ 78 2.9 HG2 GLU- 93 5.8 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 : 68 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 76 with multiple assignment : 43 with reference assignment : 92 with identical reference assignment : 61 with compatible reference assignment : 24 with incompatible reference assignment : 7 with additional reference assignment : 0 with additional assignment : 27 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1210 of 3764 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.01E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2274 of 3764 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.80E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 280 of 3764 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.68E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3764 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1180 of 3683 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.39E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 561 upper limits added, 0/31 at lower/upper bound, average 4.56 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 561 upper limits, 728 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 90 16.0% 4.00-4.99 A: 321 57.2% 5.00-5.99 A: 149 26.6% 6.00- A: 0 0.0% All: 561 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2227 of 3683 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.94E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1029 upper limits added, 1/187 at lower/upper bound, average 4.67 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1029 upper limits, 1349 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.0% 3.00-3.99 A: 174 16.9% 4.00-4.99 A: 425 41.3% 5.00-5.99 A: 409 39.7% 6.00- A: 0 0.0% All: 1029 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 276 of 3683 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.92E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 100 upper limits added, 0/28 at lower/upper bound, average 5.00 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 100 upper limits, 148 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 8 8.0% 4.00-4.99 A: 28 28.0% 5.00-5.99 A: 63 63.0% 6.00- A: 0 0.0% All: 100 100.0% - candid: distance delete 148 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 561 upper limits, 728 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1029 upper limits, 1349 assignments. - candid: distance unique 391 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 100 upper limits, 148 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: distance multiple 477 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 798 upper limits, 1126 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 86 10.8% 4.00-4.99 A: 311 39.0% 5.00-5.99 A: 395 49.5% 6.00- A: 0 0.0% All: 798 100.0% - 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, 798 upper limits, 1126 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 = 3.99356. Structure annealed in 15 s, f = 12.2562. Structure annealed in 15 s, f = 7.37799. Structure annealed in 15 s, f = 2.24131. Structure annealed in 15 s, f = 15.5004. Structure annealed in 15 s, f = 6.11745. Structure annealed in 15 s, f = 4.52448. Structure annealed in 15 s, f = 11.4230. Structure annealed in 15 s, f = 5.32957. Structure annealed in 15 s, f = 27.6768. Structure annealed in 15 s, f = 3.60752. Structure annealed in 15 s, f = 2.90103. Structure annealed in 15 s, f = 3.22476. Structure annealed in 15 s, f = 4.31926. Structure annealed in 15 s, f = 36.3389. Structure annealed in 15 s, f = 2.93046. Structure annealed in 15 s, f = 2.24096. Structure annealed in 15 s, f = 4.43674. Structure annealed in 15 s, f = 4.42087. Structure annealed in 15 s, f = 14.4539. Structure annealed in 15 s, f = 6.02352. Structure annealed in 15 s, f = 3.77720. Structure annealed in 15 s, f = 3.67827. Structure annealed in 15 s, f = 6.18631. Structure annealed in 14 s, f = 3.43478. Structure annealed in 15 s, f = 2.98232. Structure annealed in 15 s, f = 6.34548. Structure annealed in 15 s, f = 4.10064. Structure annealed in 15 s, f = 4.24650. Structure annealed in 15 s, f = 4.43710. Structure annealed in 15 s, f = 2.18477. Structure annealed in 15 s, f = 3.90469. Structure annealed in 15 s, f = 8.14628. Structure annealed in 15 s, f = 4.36388. Structure annealed in 15 s, f = 2.91521. Structure annealed in 15 s, f = 4.50517. Structure annealed in 15 s, f = 5.79455. Structure annealed in 15 s, f = 4.11664. Structure annealed in 14 s, f = 3.49883. Structure annealed in 15 s, f = 19.7280. Structure annealed in 15 s, f = 2.70161. Structure annealed in 15 s, f = 3.68192. Structure annealed in 15 s, f = 5.93056. Structure annealed in 15 s, f = 5.02000. Structure annealed in 15 s, f = 5.35295. Structure annealed in 15 s, f = 4.56998. Structure annealed in 15 s, f = 2.55204. Structure annealed in 15 s, f = 5.90245. Structure annealed in 14 s, f = 2.15310. Structure annealed in 15 s, f = 3.21646. Structure annealed in 15 s, f = 4.82633. Structure annealed in 15 s, f = 4.71357. Structure annealed in 15 s, f = 66.6839. Structure annealed in 15 s, f = 2.68119. Structure annealed in 15 s, f = 3.96045. Structure annealed in 15 s, f = 5.44243. Structure annealed in 15 s, f = 3.76068. Structure annealed in 14 s, f = 4.00005. Structure annealed in 15 s, f = 3.07468. Structure annealed in 15 s, f = 57.4533. Structure annealed in 15 s, f = 3.24762. Structure annealed in 15 s, f = 7.29859. Structure annealed in 15 s, f = 3.34518. Structure annealed in 15 s, f = 12.7162. Structure annealed in 15 s, f = 6.18526. Structure annealed in 15 s, f = 3.92640. Structure annealed in 15 s, f = 7.27684. Structure annealed in 15 s, f = 25.7153. Structure annealed in 15 s, f = 7.13108. Structure annealed in 15 s, f = 6.34282. Structure annealed in 15 s, f = 5.28839. Structure annealed in 15 s, f = 4.52202. Structure annealed in 14 s, f = 3.85267. Structure annealed in 15 s, f = 50.3453. Structure annealed in 15 s, f = 4.01185. Structure annealed in 15 s, f = 3.85022. Structure annealed in 15 s, f = 66.7879. Structure annealed in 15 s, f = 4.15617. Structure annealed in 15 s, f = 9.43918. Structure annealed in 15 s, f = 4.05300. Structure annealed in 15 s, f = 8.19202. Structure annealed in 15 s, f = 7.77825. Structure annealed in 15 s, f = 7.13351. Structure annealed in 15 s, f = 3.20883. Structure annealed in 15 s, f = 4.38245. Structure annealed in 15 s, f = 2.46619. Structure annealed in 15 s, f = 3.18756. Structure annealed in 15 s, f = 3.42594. Structure annealed in 15 s, f = 7.72784. Structure annealed in 15 s, f = 5.15792. Structure annealed in 15 s, f = 6.73566. Structure annealed in 15 s, f = 4.87459. Structure annealed in 15 s, f = 3.74111. Structure annealed in 15 s, f = 2.52927. Structure annealed in 15 s, f = 2.79088. Structure annealed in 15 s, f = 3.00532. Structure annealed in 14 s, f = 4.28075. Structure annealed in 15 s, f = 2.20201. Structure annealed in 15 s, f = 2.43927. Structure annealed in 15 s, f = 6.02744. 100 structures finished in 76 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 2.15 19 6.0 0.40 1 5.4 0.24 3 61.7 7.74 2 2.18 18 5.3 0.40 1 5.0 0.21 4 63.3 8.48 3 2.20 24 5.5 0.44 3 5.5 0.26 2 57.2 8.27 4 2.24 20 6.0 0.42 2 5.3 0.23 4 64.4 7.83 5 2.24 18 5.7 0.45 2 5.1 0.26 3 57.9 7.28 6 2.44 17 5.8 0.47 0 6.0 0.19 3 67.3 7.53 7 2.47 16 5.7 0.52 2 4.9 0.26 3 74.7 7.33 8 2.53 22 6.4 0.66 2 4.7 0.23 3 59.9 8.08 9 2.55 21 6.2 0.54 1 4.8 0.22 3 72.4 9.75 10 2.68 25 7.4 0.68 2 5.9 0.23 3 47.8 6.80 11 2.70 21 5.9 0.66 1 4.8 0.24 5 74.0 8.87 12 2.79 24 6.8 0.48 2 6.3 0.23 5 61.5 7.48 13 2.90 24 6.7 0.54 3 6.4 0.27 3 62.5 10.76 14 2.92 26 7.3 0.52 3 6.2 0.26 3 57.2 7.45 15 2.93 23 6.3 0.43 4 6.4 0.24 3 74.3 7.71 16 2.98 22 6.3 0.47 2 6.5 0.25 5 81.1 9.75 17 3.01 26 6.9 0.44 3 7.9 0.26 4 71.1 7.34 18 3.07 20 6.8 0.74 0 4.8 0.19 5 63.8 7.56 19 3.19 30 7.5 0.52 0 6.5 0.20 6 84.3 11.44 20 3.21 22 7.2 0.72 3 6.5 0.28 3 58.4 6.78 Ave 2.67 22 6.4 0.52 2 5.8 0.24 4 65.7 8.21 +/- 0.34 3 0.6 0.11 1 0.8 0.02 1 8.8 1.25 Min 2.15 16 5.3 0.40 0 4.7 0.19 2 47.8 6.78 Max 3.21 30 7.5 0.74 4 7.9 0.28 6 84.3 11.44 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, 798 upper limits, 1126 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, 1007 peaks, 589 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, 1133 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 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 1007 with diagonal assignment : 81 without assignment possibility : 266 with one assignment possibility : 26 with multiple assignment possibilities : 634 with given assignment possibilities : 0 with unique volume contribution : 649 with multiple volume contributions : 0 eliminated by violation filter : 11 Peaks: selected : 1007 without assignment : 346 with assignment : 661 with unique assignment : 661 with multiple assignment : 0 with reference assignment : 589 with identical reference assignment : 552 with compatible reference assignment : 0 with incompatible reference assignment : 33 with additional reference assignment : 4 with additional assignment : 76 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 2.7 HN ASP- 42 2.7 HN GLY 48 2.8 QG2 VAL 84 3.0 HN GLU- 85 7.3 HN ALA 96 6.3 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 : 1155 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 1799 without assignment : 507 with assignment : 1292 with unique assignment : 1292 with multiple assignment : 0 with reference assignment : 1125 with identical reference assignment : 1059 with compatible reference assignment : 0 with incompatible reference assignment : 63 with additional reference assignment : 3 with additional assignment : 170 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 2.8 HG2 GLU- 93 5.5 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 : 108 with assignment : 119 with unique assignment : 119 with multiple assignment : 0 with reference assignment : 92 with identical reference assignment : 79 with compatible reference assignment : 0 with incompatible reference assignment : 13 with additional reference assignment : 0 with additional assignment : 27 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 2.7 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1007 of 3033 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.34E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 1799 of 3033 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.43E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 227 of 3033 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.07E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3033 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1007 of 3033 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1007 peaks, 625 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1007 peaks, 589 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.83E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 544 upper limits added, 0/55 at lower/upper bound, average 4.67 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 544 upper limits, 544 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 63 11.6% 4.00-4.99 A: 310 57.0% 5.00-5.99 A: 171 31.4% 6.00- A: 0 0.0% All: 544 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 1799 of 3033 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1799 peaks, 1220 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1799 peaks, 1125 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.33E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1009 upper limits added, 1/235 at lower/upper bound, average 4.77 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1009 upper limits, 1009 assignments. - candid: caltab Distance constraints: -2.99 A: 15 1.5% 3.00-3.99 A: 145 14.4% 4.00-4.99 A: 390 38.7% 5.00-5.99 A: 459 45.5% 6.00- A: 0 0.0% All: 1009 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 227 of 3033 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 106 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 2.94E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 93 upper limits added, 0/25 at lower/upper bound, average 4.97 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 93 upper limits, 93 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 8.6% 4.00-4.99 A: 28 30.1% 5.00-5.99 A: 56 60.2% 6.00- A: 0 0.0% All: 93 100.0% - candid: distance delete 93 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 544 upper limits, 544 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1009 upper limits, 1009 assignments. - candid: distance unique 490 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 93 upper limits, 93 assignments. - candid: distance unique 37 duplicate distance constraints deleted. - candid: distance multiple 420 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 699 upper limits, 699 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 62 8.9% 4.00-4.99 A: 264 37.8% 5.00-5.99 A: 368 52.6% 6.00- A: 0 0.0% All: 699 100.0% - 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, 699 upper limits, 699 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 = 4.21329. Structure annealed in 13 s, f = 8.13033. Structure annealed in 13 s, f = 3.93491. Structure annealed in 13 s, f = 53.9275. Structure annealed in 13 s, f = 5.12637. Structure annealed in 13 s, f = 5.00864. Structure annealed in 13 s, f = 5.79129. Structure annealed in 13 s, f = 3.93074. Structure annealed in 13 s, f = 5.12198. Structure annealed in 13 s, f = 4.68584. Structure annealed in 13 s, f = 3.50778. Structure annealed in 13 s, f = 48.0636. Structure annealed in 13 s, f = 3.43630. Structure annealed in 13 s, f = 4.01537. Structure annealed in 13 s, f = 3.40181. Structure annealed in 13 s, f = 3.92218. Structure annealed in 13 s, f = 2.52537. Structure annealed in 13 s, f = 4.90459. Structure annealed in 13 s, f = 4.07448. Structure annealed in 13 s, f = 5.03897. Structure annealed in 13 s, f = 3.58788. Structure annealed in 13 s, f = 3.97763. Structure annealed in 13 s, f = 7.88747. Structure annealed in 13 s, f = 4.86551. Structure annealed in 13 s, f = 3.50227. Structure annealed in 13 s, f = 4.09060. Structure annealed in 13 s, f = 3.67014. Structure annealed in 13 s, f = 39.5445. Structure annealed in 13 s, f = 3.62995. Structure annealed in 13 s, f = 3.28486. Structure annealed in 13 s, f = 3.87170. Structure annealed in 13 s, f = 7.38433. Structure annealed in 13 s, f = 5.23787. Structure annealed in 13 s, f = 3.75506. Structure annealed in 13 s, f = 4.65964. Structure annealed in 13 s, f = 3.14034. Structure annealed in 13 s, f = 3.97990. Structure annealed in 13 s, f = 4.78954. Structure annealed in 13 s, f = 29.3992. Structure annealed in 13 s, f = 6.01683. Structure annealed in 13 s, f = 3.22142. Structure annealed in 13 s, f = 3.17951. Structure annealed in 13 s, f = 3.96770. Structure annealed in 13 s, f = 5.26809. Structure annealed in 13 s, f = 6.35977. Structure annealed in 13 s, f = 3.76820. Structure annealed in 13 s, f = 3.43031. Structure annealed in 13 s, f = 3.64542. Structure annealed in 13 s, f = 5.18743. Structure annealed in 13 s, f = 3.49733. Structure annealed in 13 s, f = 4.25438. Structure annealed in 13 s, f = 4.19088. Structure annealed in 13 s, f = 26.6137. Structure annealed in 13 s, f = 2.75920. Structure annealed in 13 s, f = 3.14387. Structure annealed in 13 s, f = 4.83480. Structure annealed in 13 s, f = 3.88264. Structure annealed in 13 s, f = 7.18333. Structure annealed in 13 s, f = 3.31263. Structure annealed in 13 s, f = 7.37713. Structure annealed in 13 s, f = 3.52682. Structure annealed in 13 s, f = 3.55368. Structure annealed in 13 s, f = 3.33106. Structure annealed in 13 s, f = 4.23547. Structure annealed in 13 s, f = 4.36742. Structure annealed in 13 s, f = 2.90227. Structure annealed in 13 s, f = 3.23969. Structure annealed in 13 s, f = 45.0927. Structure annealed in 13 s, f = 2.79580. Structure annealed in 13 s, f = 5.51516. Structure annealed in 13 s, f = 3.43110. Structure annealed in 13 s, f = 4.30302. Structure annealed in 13 s, f = 3.91802. Structure annealed in 13 s, f = 4.96018. Structure annealed in 13 s, f = 3.96256. Structure annealed in 13 s, f = 16.2073. Structure annealed in 13 s, f = 4.15983. Structure annealed in 13 s, f = 6.83713. Structure annealed in 14 s, f = 42.7989. Structure annealed in 13 s, f = 5.60740. Structure annealed in 13 s, f = 2.95840. Structure annealed in 13 s, f = 3.63558. Structure annealed in 13 s, f = 3.60234. Structure annealed in 13 s, f = 3.01985. Structure annealed in 13 s, f = 3.75403. Structure annealed in 13 s, f = 5.74389. Structure annealed in 13 s, f = 4.21375. Structure annealed in 13 s, f = 3.35319. Structure annealed in 13 s, f = 3.33085. Structure annealed in 13 s, f = 5.17570. Structure annealed in 13 s, f = 4.25699. Structure annealed in 14 s, f = 3.80601. Structure annealed in 13 s, f = 2.84827. Structure annealed in 13 s, f = 4.33151. Structure annealed in 13 s, f = 2.92548. Structure annealed in 13 s, f = 4.31808. Structure annealed in 13 s, f = 78.3530. Structure annealed in 13 s, f = 3.73519. Structure annealed in 13 s, f = 3.16972. Structure annealed in 13 s, f = 6.34123. 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 2.53 21 5.9 0.52 1 4.7 0.21 5 74.3 10.25 2 2.76 22 7.0 0.49 0 5.9 0.18 4 69.4 7.89 3 2.80 27 6.9 0.40 1 5.8 0.22 5 86.8 8.27 4 2.85 27 7.2 0.41 2 6.5 0.25 5 66.3 8.17 5 2.90 20 7.0 0.52 0 5.8 0.20 5 75.4 8.65 6 2.93 24 7.1 0.49 1 6.7 0.23 3 64.9 9.19 7 2.96 24 6.9 0.46 1 5.4 0.21 5 73.6 8.20 8 3.02 24 6.8 0.40 1 6.3 0.26 3 76.0 11.53 9 3.14 27 7.8 0.49 1 7.2 0.25 4 69.8 7.69 10 3.14 25 7.9 0.45 0 6.2 0.16 6 74.2 8.96 11 3.17 25 7.0 0.52 1 6.0 0.26 3 75.3 10.42 12 3.18 25 6.9 0.52 1 6.6 0.28 6 84.8 9.67 13 3.22 28 7.5 0.51 0 5.9 0.19 3 73.5 9.33 14 3.24 28 7.7 0.43 3 6.9 0.26 3 77.5 6.70 15 3.28 31 8.2 0.47 1 7.0 0.22 4 66.1 6.64 16 3.31 25 7.5 0.53 0 6.7 0.17 4 71.9 9.13 17 3.33 26 8.0 0.52 0 6.8 0.19 3 61.5 9.34 18 3.33 26 7.3 0.41 3 6.9 0.26 4 79.5 10.26 19 3.35 26 7.6 0.47 3 6.8 0.24 6 83.7 10.17 20 3.40 30 7.5 0.54 1 6.8 0.26 5 81.6 10.92 Ave 3.09 26 7.3 0.48 1 6.3 0.22 4 74.3 9.07 +/- 0.23 3 0.5 0.05 1 0.6 0.03 1 6.7 1.28 Min 2.53 20 5.9 0.40 0 4.7 0.16 3 61.5 6.64 Max 3.40 31 8.2 0.54 3 7.2 0.28 6 86.8 11.53 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 22:52:42