08-Jan-2005 00:35:00 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 29382). Structure annealed in 31 s, f = 132.655. Structure annealed in 31 s, f = 184.409. Structure annealed in 31 s, f = 169.204. Structure annealed in 32 s, f = 199.103. Structure annealed in 31 s, f = 156.241. Structure annealed in 31 s, f = 193.525. Structure annealed in 31 s, f = 170.954. Structure annealed in 32 s, f = 165.802. Structure annealed in 31 s, f = 203.193. Structure annealed in 31 s, f = 191.308. Structure annealed in 31 s, f = 223.506. Structure annealed in 30 s, f = 183.040. Structure annealed in 31 s, f = 190.818. Structure annealed in 31 s, f = 161.646. Structure annealed in 32 s, f = 213.322. Structure annealed in 32 s, f = 202.020. Structure annealed in 32 s, f = 170.181. Structure annealed in 31 s, f = 190.456. Structure annealed in 32 s, f = 196.524. Structure annealed in 31 s, f = 158.762. Structure annealed in 31 s, f = 206.279. Structure annealed in 30 s, f = 167.025. Structure annealed in 31 s, f = 177.886. Structure annealed in 31 s, f = 151.328. Structure annealed in 31 s, f = 198.344. Structure annealed in 31 s, f = 207.282. Structure annealed in 31 s, f = 271.591. Structure annealed in 31 s, f = 212.541. Structure annealed in 31 s, f = 174.085. Structure annealed in 32 s, f = 203.666. Structure annealed in 31 s, f = 263.056. Structure annealed in 31 s, f = 221.549. Structure annealed in 31 s, f = 153.584. Structure annealed in 31 s, f = 164.917. Structure annealed in 31 s, f = 180.353. Structure annealed in 31 s, f = 217.668. Structure annealed in 31 s, f = 276.182. Structure annealed in 31 s, f = 168.068. Structure annealed in 31 s, f = 182.569. Structure annealed in 32 s, f = 212.883. Structure annealed in 32 s, f = 214.800. Structure annealed in 32 s, f = 235.124. Structure annealed in 30 s, f = 172.461. Structure annealed in 31 s, f = 190.787. Structure annealed in 31 s, f = 236.735. Structure annealed in 31 s, f = 190.418. Structure annealed in 31 s, f = 229.018. Structure annealed in 31 s, f = 206.938. Structure annealed in 31 s, f = 228.266. Structure annealed in 31 s, f = 141.801. Structure annealed in 31 s, f = 204.223. Structure annealed in 30 s, f = 159.749. Structure annealed in 31 s, f = 141.750. Structure annealed in 31 s, f = 182.761. Structure annealed in 31 s, f = 191.371. Structure annealed in 32 s, f = 216.419. Structure annealed in 32 s, f = 226.324. Structure annealed in 31 s, f = 201.118. Structure annealed in 31 s, f = 171.651. Structure annealed in 31 s, f = 201.055. Structure annealed in 31 s, f = 160.671. Structure annealed in 31 s, f = 169.784. Structure annealed in 30 s, f = 170.733. Structure annealed in 31 s, f = 177.976. Structure annealed in 31 s, f = 184.424. Structure annealed in 30 s, f = 143.235. Structure annealed in 31 s, f = 175.558. Structure annealed in 31 s, f = 167.329. Structure annealed in 31 s, f = 162.562. Structure annealed in 31 s, f = 186.599. Structure annealed in 31 s, f = 149.244. Structure annealed in 31 s, f = 219.440. Structure annealed in 31 s, f = 181.300. Structure annealed in 31 s, f = 181.760. Structure annealed in 30 s, f = 160.685. Structure annealed in 31 s, f = 148.491. Structure annealed in 31 s, f = 153.299. Structure annealed in 31 s, f = 189.461. Structure annealed in 32 s, f = 291.551. Structure annealed in 31 s, f = 181.716. Structure annealed in 31 s, f = 161.368. Structure annealed in 32 s, f = 212.376. Structure annealed in 32 s, f = 248.516. Structure annealed in 31 s, f = 186.727. Structure annealed in 31 s, f = 196.786. Structure annealed in 31 s, f = 178.492. Structure annealed in 30 s, f = 152.928. Structure annealed in 31 s, f = 182.286. Structure annealed in 31 s, f = 189.024. Structure annealed in 31 s, f = 219.031. Structure annealed in 31 s, f = 269.178. Structure annealed in 32 s, f = 225.575. Structure annealed in 31 s, f = 195.203. Structure annealed in 31 s, f = 143.847. Structure annealed in 31 s, f = 244.316. Structure annealed in 32 s, f = 269.588. Structure annealed in 31 s, f = 165.413. Structure annealed in 31 s, f = 243.606. Structure annealed in 25 s, f = 154.638. Structure annealed in 26 s, f = 237.951. 100 structures finished in 278 s (2 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 1 132.66 6 123.1 2.27 114 60.0 0.88 31 433.3 32.90 2 141.75 7 121.8 2.39 116 63.5 0.74 33 457.9 36.50 3 141.80 6 128.0 1.91 108 65.5 0.85 28 415.5 34.93 4 143.23 11 120.6 2.55 101 58.5 0.81 29 448.3 31.14 5 143.85 8 125.7 3.52 114 65.6 0.74 27 383.8 26.90 6 148.49 12 127.4 2.42 108 67.5 0.86 33 450.8 27.24 7 149.24 12 123.0 2.63 96 60.4 0.69 33 486.4 36.97 8 151.33 11 123.3 3.81 90 54.0 0.72 30 492.6 36.00 9 152.93 9 125.1 2.15 125 73.1 1.20 32 504.3 33.90 10 153.30 6 120.2 2.62 123 68.8 1.06 37 504.4 36.14 11 153.58 8 132.3 4.11 100 60.9 0.82 24 387.5 37.86 12 154.64 12 124.5 2.81 119 65.8 0.86 26 384.4 26.05 13 156.24 8 135.8 2.74 126 66.9 0.68 26 492.2 38.66 14 158.76 11 119.1 4.39 106 62.6 0.78 30 367.9 27.68 15 159.75 10 129.5 2.53 98 62.0 1.25 34 536.5 43.40 16 160.67 11 126.7 3.07 115 69.1 0.94 26 351.1 35.05 17 160.68 9 130.1 3.09 128 73.7 0.89 23 359.3 28.80 18 161.37 7 130.4 2.95 110 60.7 1.10 33 593.8 47.04 19 161.59 7 136.2 2.04 132 75.1 0.80 26 405.6 65.93 20 162.56 11 124.2 3.92 121 69.1 0.94 30 428.9 31.49 Ave 152.42 9 126.4 2.90 113 65.1 0.88 30 444.2 35.73 +/- 8.13 2 4.8 0.69 11 5.3 0.16 4 63.1 8.72 Min 132.66 6 119.1 1.91 90 54.0 0.68 23 351.1 26.05 Max 162.56 12 136.2 4.39 132 75.1 1.25 37 593.8 65.93 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 : 155 with multiple volume contributions : 505 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 329 with assignment : 678 with unique assignment : 229 with multiple assignment : 449 with reference assignment : 589 with identical reference assignment : 220 with compatible reference assignment : 364 with incompatible reference assignment : 4 with additional reference assignment : 1 with additional assignment : 90 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 3.2 HN PHE 41 3.1 HN ALA 55 3.0 HN TYR 59 2.6 HA PHE 60 2.6 HN GLU- 85 5.5 HN GLU- 93 2.5 HN ALA 95 3.6 HN ALA 96 5.0 HN GLY 97 4.0 HN TYR 101 5.0 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 329 with multiple volume contributions : 836 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 495 with assignment : 1304 with unique assignment : 464 with multiple assignment : 840 with reference assignment : 1125 with identical reference assignment : 427 with compatible reference assignment : 688 with incompatible reference assignment : 7 with additional reference assignment : 3 with additional assignment : 182 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 4.1 HA ASN 38 2.5 HA GLU- 40 6.0 HD3 PRO 43 2.7 HB2 ASP- 44 3.0 HG3 PRO 46 3.4 HA THR 68 2.6 HG2 GLU- 93 6.7 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 : 30 with multiple volume contributions : 86 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 40 with multiple assignment : 80 with reference assignment : 92 with identical reference assignment : 38 with compatible reference assignment : 50 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: QD TYR 87 3.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 2063 of 6479 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.49E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3961 of 6479 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.27E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 455 of 6479 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.35E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 6479 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1816 of 5895 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 569 upper limits added, 0/3 at lower/upper bound, average 4.10 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 569 upper limits, 1372 assignments. - candid: caltab Distance constraints: -2.99 A: 6 1.1% 3.00-3.99 A: 248 43.6% 4.00-4.99 A: 290 51.0% 5.00-5.99 A: 25 4.4% 6.00- A: 0 0.0% All: 569 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3626 of 5895 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.34E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1049 upper limits added, 14/30 at lower/upper bound, average 4.13 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1049 upper limits, 2768 assignments. - candid: caltab Distance constraints: -2.99 A: 68 6.5% 3.00-3.99 A: 360 34.3% 4.00-4.99 A: 491 46.8% 5.00-5.99 A: 130 12.4% 6.00- A: 0 0.0% All: 1049 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 453 of 5895 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.15E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 107 upper limits added, 0/18 at lower/upper bound, average 4.85 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 107 upper limits, 332 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.9% 3.00-3.99 A: 10 9.3% 4.00-4.99 A: 47 43.9% 5.00-5.99 A: 49 45.8% 6.00- A: 0 0.0% All: 107 100.0% - candid: distance delete 332 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 569 upper limits, 1372 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1049 upper limits, 2768 assignments. - candid: distance unique 140 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 107 upper limits, 332 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 158 of 1571 distance constraints, 413 of 4245 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 158 constraints: 2 unchanged, 156 combined, 0 deleted. - candid: distance select "*, *" 1571 of 1571 distance constraints, 4652 of 4652 assignments selected. - candid: distance multiple 512 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1059 upper limits, 3489 assignments. - candid: caltab Distance constraints: -2.99 A: 34 3.2% 3.00-3.99 A: 345 32.6% 4.00-4.99 A: 558 52.7% 5.00-5.99 A: 122 11.5% 6.00- A: 0 0.0% All: 1059 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, 1059 upper limits, 3489 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 29382). Structure annealed in 22 s, f = 52.2518. Structure annealed in 22 s, f = 50.5930. Structure annealed in 23 s, f = 36.7386. Structure annealed in 23 s, f = 45.2784. Structure annealed in 23 s, f = 53.1636. Structure annealed in 23 s, f = 33.7232. Structure annealed in 22 s, f = 48.7969. Structure annealed in 22 s, f = 42.6607. Structure annealed in 22 s, f = 57.7996. Structure annealed in 22 s, f = 88.8611. Structure annealed in 23 s, f = 44.8558. Structure annealed in 22 s, f = 44.8938. Structure annealed in 22 s, f = 39.7004. Structure annealed in 22 s, f = 49.5301. Structure annealed in 23 s, f = 52.1746. Structure annealed in 23 s, f = 67.6990. Structure annealed in 23 s, f = 60.2922. Structure annealed in 23 s, f = 52.1334. Structure annealed in 22 s, f = 47.2776. Structure annealed in 23 s, f = 44.8834. Structure annealed in 22 s, f = 48.7079. Structure annealed in 22 s, f = 51.7899. Structure annealed in 23 s, f = 46.9904. Structure annealed in 22 s, f = 48.4528. Structure annealed in 22 s, f = 64.5410. Structure annealed in 22 s, f = 41.5234. Structure annealed in 23 s, f = 36.4901. Structure annealed in 23 s, f = 36.8165. Structure annealed in 22 s, f = 44.6648. Structure annealed in 23 s, f = 63.8172. Structure annealed in 23 s, f = 46.0417. Structure annealed in 22 s, f = 47.9338. Structure annealed in 22 s, f = 42.6189. Structure annealed in 22 s, f = 67.5533. Structure annealed in 23 s, f = 53.6608. Structure annealed in 23 s, f = 42.1574. Structure annealed in 22 s, f = 38.8092. Structure annealed in 22 s, f = 55.0823. Structure annealed in 23 s, f = 40.3290. Structure annealed in 23 s, f = 43.8550. Structure annealed in 23 s, f = 115.732. Structure annealed in 22 s, f = 42.5917. Structure annealed in 22 s, f = 48.3587. Structure annealed in 23 s, f = 49.5184. Structure annealed in 23 s, f = 51.1247. Structure annealed in 22 s, f = 44.8110. Structure annealed in 23 s, f = 56.2421. Structure annealed in 22 s, f = 42.6650. Structure annealed in 22 s, f = 57.2524. Structure annealed in 22 s, f = 37.5557. Structure annealed in 23 s, f = 47.2059. Structure annealed in 23 s, f = 40.9818. Structure annealed in 22 s, f = 69.6645. Structure annealed in 23 s, f = 44.7059. Structure annealed in 23 s, f = 42.2847. Structure annealed in 22 s, f = 39.1526. Structure annealed in 23 s, f = 74.7791. Structure annealed in 23 s, f = 34.6533. Structure annealed in 22 s, f = 34.8707. Structure annealed in 23 s, f = 54.0928. Structure annealed in 22 s, f = 55.6131. Structure annealed in 22 s, f = 43.0789. Structure annealed in 22 s, f = 36.5009. Structure annealed in 22 s, f = 88.2374. Structure annealed in 23 s, f = 39.9409. Structure annealed in 23 s, f = 55.7929. Structure annealed in 23 s, f = 56.7272. Structure annealed in 22 s, f = 40.8144. Structure annealed in 23 s, f = 44.1753. Structure annealed in 23 s, f = 34.8286. Structure annealed in 23 s, f = 44.1641. Structure annealed in 23 s, f = 48.6702. Structure annealed in 22 s, f = 47.1465. Structure annealed in 22 s, f = 44.4743. Structure annealed in 22 s, f = 51.0576. Structure annealed in 23 s, f = 65.3747. Structure annealed in 23 s, f = 45.7864. Structure annealed in 22 s, f = 41.4890. Structure annealed in 23 s, f = 37.8084. Structure annealed in 22 s, f = 43.1948. Structure annealed in 23 s, f = 39.6671. Structure annealed in 23 s, f = 35.7810. Structure annealed in 22 s, f = 43.1660. Structure annealed in 23 s, f = 47.9009. Structure annealed in 22 s, f = 45.4266. Structure annealed in 22 s, f = 37.0501. Structure annealed in 22 s, f = 61.2672. Structure annealed in 23 s, f = 54.6513. Structure annealed in 23 s, f = 76.4244. Structure annealed in 22 s, f = 40.0025. Structure annealed in 22 s, f = 57.1493. Structure annealed in 23 s, f = 56.5591. Structure annealed in 23 s, f = 41.9953. Structure annealed in 23 s, f = 51.0294. Structure annealed in 22 s, f = 46.0431. Structure annealed in 22 s, f = 34.2255. Structure annealed in 22 s, f = 40.2290. Structure annealed in 22 s, f = 39.4964. Structure annealed in 19 s, f = 40.3659. Structure annealed in 19 s, f = 60.5302. 100 structures finished in 202 s (2 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 33.72 9 44.4 1.38 19 20.2 0.41 20 235.5 21.38 2 34.22 8 44.7 1.45 16 18.7 0.66 17 248.1 31.58 3 34.65 7 47.8 1.80 24 22.4 0.43 14 173.4 13.25 4 34.83 11 45.2 1.47 19 19.8 0.46 15 228.8 34.01 5 34.87 8 50.2 1.45 24 22.6 0.40 13 151.3 11.50 6 35.78 8 49.5 1.28 26 23.5 0.40 18 261.1 21.59 7 36.49 8 48.0 1.33 29 26.8 0.48 18 218.5 16.82 8 36.50 8 46.9 1.76 17 19.7 0.53 19 231.5 23.56 9 36.74 10 50.9 1.21 24 21.9 0.48 17 198.6 13.81 10 36.82 9 49.6 1.52 26 24.1 0.42 15 187.9 12.21 11 37.05 5 47.3 1.32 32 27.5 0.62 17 242.0 19.26 12 37.56 11 51.6 1.46 20 21.1 0.43 15 197.2 14.17 13 37.81 8 50.5 1.39 26 22.0 0.53 16 216.4 18.26 14 38.81 7 50.2 1.40 32 27.1 0.45 14 158.9 12.24 15 39.15 8 48.5 1.46 30 25.6 0.50 22 259.7 13.94 16 39.50 9 50.5 1.33 32 27.2 0.47 21 228.2 20.36 17 39.67 4 52.4 1.21 26 26.4 0.40 20 280.0 27.35 18 39.70 6 52.6 1.77 24 28.0 0.68 12 171.3 12.88 19 39.94 11 51.1 1.94 20 23.2 0.49 14 172.2 14.39 20 40.00 10 50.6 1.49 29 25.8 0.65 16 183.9 20.27 Ave 37.19 8 49.1 1.47 25 23.7 0.49 17 212.2 18.64 +/- 2.02 2 2.4 0.19 5 2.9 0.09 3 36.1 6.36 Min 33.72 4 44.4 1.21 16 18.7 0.40 12 151.3 11.50 Max 40.00 11 52.6 1.94 32 28.0 0.68 22 280.0 34.01 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, 1059 upper limits, 3489 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 : 362 with multiple volume contributions : 298 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 327 with assignment : 680 with unique assignment : 430 with multiple assignment : 250 with reference assignment : 589 with identical reference assignment : 397 with compatible reference assignment : 186 with incompatible reference assignment : 5 with additional reference assignment : 1 with additional assignment : 92 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 3.1 HN GLY 48 2.5 HN ALA 55 3.0 HA TYR 59 2.8 HN GLU- 85 5.8 HN GLU- 93 2.9 HN ALA 95 3.5 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 : 673 with multiple volume contributions : 492 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 494 with assignment : 1305 with unique assignment : 802 with multiple assignment : 503 with reference assignment : 1125 with identical reference assignment : 729 with compatible reference assignment : 382 with incompatible reference assignment : 12 with additional reference assignment : 2 with additional assignment : 182 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.0 HG3 PRO 46 2.6 HB3 ARG+ 78 2.5 HG2 GLU- 93 5.9 HA ALA 96 2.5 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 : 46 with multiple volume contributions : 70 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 55 with multiple assignment : 65 with reference assignment : 92 with identical reference assignment : 49 with compatible reference assignment : 40 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1391 of 4367 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2632 of 4367 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.13E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 344 of 4367 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.04E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4367 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1317 of 4183 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.30E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 566 upper limits added, 0/3 at lower/upper bound, average 4.14 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 566 upper limits, 870 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 240 42.4% 4.00-4.99 A: 290 51.2% 5.00-5.99 A: 31 5.5% 6.00- A: 0 0.0% All: 566 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2533 of 4183 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.70E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1044 upper limits added, 11/46 at lower/upper bound, average 4.23 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1044 upper limits, 1670 assignments. - candid: caltab Distance constraints: -2.99 A: 54 5.2% 3.00-3.99 A: 318 30.5% 4.00-4.99 A: 500 47.9% 5.00-5.99 A: 170 16.3% 6.00- A: 0 0.0% All: 1044 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 333 of 4183 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.84E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 105 upper limits added, 0/31 at lower/upper bound, average 5.00 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 105 upper limits, 210 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 8 7.6% 4.00-4.99 A: 32 30.5% 5.00-5.99 A: 63 60.0% 6.00- A: 0 0.0% All: 105 100.0% - candid: distance delete 210 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 566 upper limits, 870 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1044 upper limits, 1670 assignments. - candid: distance unique 329 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 105 upper limits, 210 assignments. - candid: distance unique 18 duplicate distance constraints deleted. - candid: distance multiple 433 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 935 upper limits, 1703 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.7% 3.00-3.99 A: 246 26.3% 4.00-4.99 A: 474 50.7% 5.00-5.99 A: 199 21.3% 6.00- A: 0 0.0% All: 935 100.0% - 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, 935 upper limits, 1703 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 29382). Structure annealed in 17 s, f = 42.5337. Structure annealed in 17 s, f = 46.2051. Structure annealed in 17 s, f = 45.6471. Structure annealed in 17 s, f = 55.8174. Structure annealed in 17 s, f = 43.3572. Structure annealed in 17 s, f = 51.5492. Structure annealed in 17 s, f = 77.0285. Structure annealed in 17 s, f = 45.7213. Structure annealed in 17 s, f = 52.0709. Structure annealed in 17 s, f = 48.4718. Structure annealed in 17 s, f = 50.3340. Structure annealed in 17 s, f = 42.0540. Structure annealed in 17 s, f = 52.3377. Structure annealed in 17 s, f = 75.6188. Structure annealed in 17 s, f = 43.1079. Structure annealed in 18 s, f = 47.7767. Structure annealed in 17 s, f = 43.8726. Structure annealed in 17 s, f = 45.9204. Structure annealed in 17 s, f = 41.5806. Structure annealed in 17 s, f = 54.8030. Structure annealed in 17 s, f = 60.1270. Structure annealed in 17 s, f = 38.1571. Structure annealed in 17 s, f = 44.3174. Structure annealed in 17 s, f = 38.3786. Structure annealed in 17 s, f = 43.8498. Structure annealed in 17 s, f = 46.7107. Structure annealed in 17 s, f = 53.1235. Structure annealed in 18 s, f = 46.4797. Structure annealed in 18 s, f = 62.8596. Structure annealed in 18 s, f = 90.0066. Structure annealed in 17 s, f = 43.4379. Structure annealed in 17 s, f = 42.0573. Structure annealed in 17 s, f = 46.9014. Structure annealed in 17 s, f = 88.2436. Structure annealed in 17 s, f = 44.4342. Structure annealed in 18 s, f = 66.8022. Structure annealed in 17 s, f = 47.2537. Structure annealed in 17 s, f = 44.5590. Structure annealed in 18 s, f = 86.5938. Structure annealed in 18 s, f = 81.9898. Structure annealed in 17 s, f = 52.9358. Structure annealed in 17 s, f = 43.0982. Structure annealed in 18 s, f = 53.0174. Structure annealed in 17 s, f = 50.5618. Structure annealed in 17 s, f = 53.4351. Structure annealed in 17 s, f = 50.0550. Structure annealed in 17 s, f = 87.7684. Structure annealed in 18 s, f = 100.323. Structure annealed in 17 s, f = 62.7877. Structure annealed in 17 s, f = 48.8748. Structure annealed in 17 s, f = 37.6531. Structure annealed in 17 s, f = 49.4787. Structure annealed in 18 s, f = 50.4663. Structure annealed in 17 s, f = 45.2686. Structure annealed in 17 s, f = 45.3747. Structure annealed in 17 s, f = 82.9674. Structure annealed in 17 s, f = 51.3075. Structure annealed in 17 s, f = 50.4462. Structure annealed in 17 s, f = 40.9677. Structure annealed in 17 s, f = 51.3664. Structure annealed in 17 s, f = 61.5378. Structure annealed in 17 s, f = 71.3594. Structure annealed in 17 s, f = 42.1338. Structure annealed in 17 s, f = 44.8602. Structure annealed in 17 s, f = 40.9412. Structure annealed in 18 s, f = 43.1215. Structure annealed in 17 s, f = 45.6381. Structure annealed in 17 s, f = 36.2683. Structure annealed in 18 s, f = 42.4406. Structure annealed in 17 s, f = 50.6368. Structure annealed in 17 s, f = 45.7026. Structure annealed in 17 s, f = 59.7701. Structure annealed in 17 s, f = 46.8986. Structure annealed in 17 s, f = 82.7520. Structure annealed in 17 s, f = 39.9953. Structure annealed in 17 s, f = 87.4767. Structure annealed in 17 s, f = 46.0800. Structure annealed in 17 s, f = 52.6628. Structure annealed in 17 s, f = 52.2974. Structure annealed in 18 s, f = 59.9834. Structure annealed in 17 s, f = 45.5243. Structure annealed in 18 s, f = 49.7610. Structure annealed in 17 s, f = 46.0757. Structure annealed in 17 s, f = 41.9767. Structure annealed in 17 s, f = 52.0373. Structure annealed in 17 s, f = 51.4928. Structure annealed in 17 s, f = 53.5159. Structure annealed in 17 s, f = 51.1434. Structure annealed in 17 s, f = 44.7328. Structure annealed in 17 s, f = 50.9127. Structure annealed in 18 s, f = 81.4684. Structure annealed in 17 s, f = 39.6078. Structure annealed in 18 s, f = 71.5547. Structure annealed in 18 s, f = 63.2943. Structure annealed in 18 s, f = 80.4266. Structure annealed in 17 s, f = 51.1724. Structure annealed in 17 s, f = 47.0163. Structure annealed in 17 s, f = 57.2124. Structure annealed in 15 s, f = 42.4887. Structure annealed in 15 s, f = 47.3586. 100 structures finished in 155 s (1 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 36.27 20 47.2 1.47 25 23.8 0.36 17 244.7 25.06 2 37.65 17 48.1 1.81 33 23.8 0.57 17 188.5 14.41 3 38.16 20 46.1 1.72 37 25.4 0.48 20 263.5 20.72 4 38.38 15 45.9 1.54 29 24.8 0.38 24 302.5 24.28 5 39.61 22 49.9 1.31 32 25.2 0.45 21 267.1 18.49 6 40.15 22 49.2 2.00 30 24.3 0.56 26 271.8 19.50 7 40.94 15 48.1 1.39 35 30.0 0.51 24 294.6 26.21 8 40.97 16 50.7 1.68 36 26.1 0.49 19 252.7 26.17 9 41.58 19 51.7 1.72 42 30.6 0.50 18 244.0 21.25 10 41.98 23 48.6 1.37 39 29.1 0.49 25 317.6 18.91 11 42.05 22 51.4 2.11 33 26.9 0.49 20 232.8 15.55 12 42.06 24 50.7 1.28 34 27.9 0.52 25 255.1 20.01 13 42.13 25 51.6 1.17 35 27.9 0.58 23 232.7 20.26 14 42.44 21 50.2 1.50 29 27.3 0.55 24 314.5 28.29 15 42.49 20 49.6 1.95 35 29.6 0.55 22 280.4 19.01 16 42.52 23 51.3 1.57 29 27.2 0.43 23 283.7 24.79 17 43.10 19 47.8 1.30 41 29.6 0.68 22 341.4 28.56 18 43.11 19 48.9 1.80 43 28.0 0.41 20 273.2 26.09 19 43.12 23 49.2 1.29 40 29.4 0.59 27 319.1 18.60 20 43.36 17 50.8 1.55 40 28.8 0.58 23 316.4 27.66 Ave 41.10 20 49.4 1.58 35 27.3 0.51 22 274.8 22.19 +/- 2.02 3 1.7 0.26 5 2.1 0.07 3 36.6 4.15 Min 36.27 15 45.9 1.17 25 23.8 0.36 17 188.5 14.41 Max 43.36 25 51.7 2.11 43 30.6 0.68 27 341.4 28.56 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, 935 upper limits, 1703 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 : 375 with multiple volume contributions : 285 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 329 with assignment : 678 with unique assignment : 437 with multiple assignment : 241 with reference assignment : 589 with identical reference assignment : 399 with compatible reference assignment : 184 with incompatible reference assignment : 5 with additional reference assignment : 1 with additional assignment : 90 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 3.0 HN GLY 48 2.5 HN ALA 55 3.0 HA TYR 59 3.8 HN LYS+ 67 3.0 HN GLU- 85 6.5 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 : 702 with multiple volume contributions : 463 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 491 with assignment : 1308 with unique assignment : 830 with multiple assignment : 478 with reference assignment : 1125 with identical reference assignment : 743 with compatible reference assignment : 368 with incompatible reference assignment : 12 with additional reference assignment : 2 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.0 HG3 ARG+ 71 2.5 HB3 ARG+ 78 2.5 HB2 LEU 82 3.0 HG2 GLU- 93 5.0 HA ALA 96 3.7 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 : 51 with multiple volume contributions : 65 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 59 with multiple assignment : 61 with reference assignment : 92 with identical reference assignment : 51 with compatible reference assignment : 38 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1359 of 4215 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.65E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2534 of 4215 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.04E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 322 of 4215 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.46E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4215 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1302 of 4058 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 561 upper limits added, 0/3 at lower/upper bound, average 4.13 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 561 upper limits, 850 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 242 43.1% 4.00-4.99 A: 283 50.4% 5.00-5.99 A: 31 5.5% 6.00- A: 0 0.0% All: 561 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2441 of 4058 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.61E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1033 upper limits added, 13/32 at lower/upper bound, average 4.15 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1033 upper limits, 1567 assignments. - candid: caltab Distance constraints: -2.99 A: 66 6.4% 3.00-3.99 A: 346 33.5% 4.00-4.99 A: 490 47.4% 5.00-5.99 A: 131 12.7% 6.00- A: 0 0.0% All: 1033 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 315 of 4058 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.12E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/16 at lower/upper bound, average 4.82 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 103 upper limits, 190 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 10 9.7% 4.00-4.99 A: 46 44.7% 5.00-5.99 A: 46 44.7% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 190 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 561 upper limits, 850 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1033 upper limits, 1567 assignments. - candid: distance unique 346 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 103 upper limits, 190 assignments. - candid: distance unique 19 duplicate distance constraints deleted. - candid: distance multiple 422 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 910 upper limits, 1537 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.3% 3.00-3.99 A: 256 28.1% 4.00-4.99 A: 477 52.4% 5.00-5.99 A: 156 17.1% 6.00- A: 0 0.0% All: 910 100.0% - 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, 910 upper limits, 1537 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 29382). Structure annealed in 16 s, f = 26.7858. Structure annealed in 17 s, f = 25.7101. Structure annealed in 17 s, f = 36.6026. Structure annealed in 17 s, f = 33.1331. Structure annealed in 17 s, f = 46.2691. Structure annealed in 17 s, f = 33.3114. Structure annealed in 17 s, f = 33.5500. Structure annealed in 16 s, f = 32.1157. Structure annealed in 17 s, f = 27.9244. Structure annealed in 16 s, f = 27.4051. Structure annealed in 17 s, f = 28.1560. Structure annealed in 17 s, f = 30.9059. Structure annealed in 16 s, f = 26.5421. Structure annealed in 17 s, f = 31.7220. Structure annealed in 16 s, f = 24.9157. Structure annealed in 17 s, f = 43.9073. Structure annealed in 17 s, f = 26.4959. Structure annealed in 17 s, f = 25.4148. Structure annealed in 17 s, f = 39.1635. Structure annealed in 17 s, f = 35.5999. Structure annealed in 17 s, f = 35.0413. Structure annealed in 16 s, f = 25.4385. Structure annealed in 17 s, f = 32.5806. Structure annealed in 17 s, f = 26.3220. Structure annealed in 16 s, f = 30.2234. Structure annealed in 16 s, f = 35.0355. Structure annealed in 17 s, f = 27.1136. Structure annealed in 17 s, f = 28.1932. Structure annealed in 17 s, f = 36.9015. Structure annealed in 17 s, f = 33.9446. Structure annealed in 16 s, f = 30.4395. Structure annealed in 17 s, f = 22.9905. Structure annealed in 16 s, f = 28.7750. Structure annealed in 17 s, f = 89.7499. Structure annealed in 17 s, f = 26.1073. Structure annealed in 17 s, f = 28.1156. Structure annealed in 16 s, f = 41.1842. Structure annealed in 16 s, f = 34.5439. Structure annealed in 17 s, f = 29.0973. Structure annealed in 17 s, f = 37.9258. Structure annealed in 17 s, f = 30.7584. Structure annealed in 16 s, f = 28.9921. Structure annealed in 17 s, f = 29.2074. Structure annealed in 16 s, f = 34.1811. Structure annealed in 16 s, f = 73.3699. Structure annealed in 17 s, f = 46.3521. Structure annealed in 17 s, f = 41.0751. Structure annealed in 17 s, f = 32.4704. Structure annealed in 17 s, f = 76.0421. Structure annealed in 17 s, f = 29.5097. Structure annealed in 17 s, f = 46.6938. Structure annealed in 17 s, f = 39.2441. Structure annealed in 17 s, f = 68.6890. Structure annealed in 16 s, f = 30.6440. Structure annealed in 16 s, f = 23.7211. Structure annealed in 17 s, f = 23.6081. Structure annealed in 16 s, f = 22.0238. Structure annealed in 16 s, f = 26.0900. Structure annealed in 17 s, f = 23.5062. Structure annealed in 17 s, f = 27.9995. Structure annealed in 16 s, f = 31.0127. Structure annealed in 16 s, f = 21.6258. Structure annealed in 17 s, f = 21.3284. Structure annealed in 17 s, f = 64.3470. Structure annealed in 16 s, f = 28.1753. Structure annealed in 17 s, f = 30.7403. Structure annealed in 17 s, f = 60.1435. Structure annealed in 17 s, f = 27.4643. Structure annealed in 16 s, f = 25.5667. Structure annealed in 17 s, f = 34.0869. Structure annealed in 17 s, f = 45.2734. Structure annealed in 17 s, f = 61.5957. Structure annealed in 16 s, f = 30.8060. Structure annealed in 16 s, f = 36.3357. Structure annealed in 16 s, f = 33.5659. Structure annealed in 17 s, f = 47.1431. Structure annealed in 17 s, f = 21.9390. Structure annealed in 17 s, f = 50.1895. Structure annealed in 16 s, f = 30.5534. Structure annealed in 17 s, f = 52.0792. Structure annealed in 16 s, f = 23.4124. Structure annealed in 17 s, f = 34.2526. Structure annealed in 17 s, f = 30.7032. Structure annealed in 17 s, f = 22.0592. Structure annealed in 16 s, f = 29.7403. Structure annealed in 16 s, f = 19.6223. Structure annealed in 16 s, f = 31.6540. Structure annealed in 17 s, f = 28.4783. Structure annealed in 17 s, f = 28.3825. Structure annealed in 17 s, f = 35.1123. Structure annealed in 16 s, f = 22.3239. Structure annealed in 17 s, f = 21.5786. Structure annealed in 17 s, f = 19.4087. Structure annealed in 17 s, f = 38.1238. Structure annealed in 17 s, f = 31.9280. Structure annealed in 17 s, f = 26.5862. Structure annealed in 16 s, f = 37.4569. Structure annealed in 16 s, f = 35.8138. Structure annealed in 15 s, f = 72.9480. Structure annealed in 15 s, f = 36.9202. 100 structures finished in 149 s (1 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 19.41 43 36.8 0.80 13 18.0 0.41 10 151.0 17.10 2 19.62 49 37.4 0.77 16 18.3 0.38 9 136.6 15.91 3 21.33 50 36.9 1.00 14 19.2 0.39 7 149.4 15.99 4 21.58 43 36.6 0.93 19 19.0 0.41 18 194.2 17.43 5 21.63 44 35.6 0.81 25 20.1 0.36 18 205.0 31.03 6 21.94 48 36.9 0.87 18 20.4 0.37 13 148.5 15.52 7 22.02 49 36.5 0.86 26 21.8 0.36 12 145.2 18.85 8 22.06 40 35.5 1.07 21 18.9 0.60 16 195.7 15.04 9 22.32 48 37.8 0.98 20 18.6 0.43 10 156.1 15.14 10 22.99 50 39.1 0.81 18 21.1 0.52 11 143.0 15.07 11 23.41 46 36.7 0.97 25 21.6 0.40 12 147.7 15.77 12 23.51 51 40.1 1.05 13 20.6 0.42 13 172.5 18.20 13 23.61 47 39.4 0.94 26 24.1 0.41 13 159.2 14.47 14 23.72 43 38.6 0.92 21 20.7 0.36 14 200.8 25.28 15 24.92 46 38.8 1.11 24 22.2 0.54 14 186.0 20.51 16 25.41 57 41.4 0.88 24 24.5 0.45 12 165.8 16.28 17 25.44 48 39.6 0.99 24 21.6 0.41 12 171.1 13.59 18 25.57 51 39.7 1.13 22 22.1 0.36 15 214.9 22.39 19 25.71 56 40.8 0.99 17 20.6 0.48 12 172.3 17.46 20 26.09 41 38.1 1.61 24 22.0 0.46 17 232.4 22.97 Ave 23.11 48 38.1 0.97 21 20.8 0.43 13 172.4 18.20 +/- 1.93 4 1.6 0.18 4 1.8 0.06 3 26.5 4.21 Min 19.41 40 35.5 0.77 13 18.0 0.36 7 136.6 13.59 Max 26.09 57 41.4 1.61 26 24.5 0.60 18 232.4 31.03 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, 910 upper limits, 1537 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 : 426 with multiple volume contributions : 234 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 326 with assignment : 681 with unique assignment : 482 with multiple assignment : 199 with reference assignment : 589 with identical reference assignment : 437 with compatible reference assignment : 146 with incompatible reference assignment : 5 with additional reference assignment : 1 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 3.4 HN ALA 55 3.0 HA TYR 59 3.2 HN LYS+ 67 3.0 HN GLU- 85 5.7 HN GLU- 93 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 : 765 with multiple volume contributions : 400 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 488 with assignment : 1311 with unique assignment : 885 with multiple assignment : 426 with reference assignment : 1125 with identical reference assignment : 785 with compatible reference assignment : 327 with incompatible reference assignment : 11 with additional reference assignment : 2 with additional assignment : 188 Atoms with eliminated volume contribution > 2.5: HB3 ARG+ 78 2.8 HB2 LEU 82 3.0 HG2 GLU- 93 4.9 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 : 60 with multiple volume contributions : 56 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 68 with multiple assignment : 52 with reference assignment : 92 with identical reference assignment : 58 with compatible reference assignment : 31 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1286 of 4006 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.31E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2417 of 4006 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.33E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 303 of 4006 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.56E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4006 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1237 of 3874 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.59E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 559 upper limits added, 0/6 at lower/upper bound, average 4.28 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 559 upper limits, 783 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 191 34.2% 4.00-4.99 A: 302 54.0% 5.00-5.99 A: 62 11.1% 6.00- A: 0 0.0% All: 559 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2340 of 3874 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.01E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1027 upper limits added, 10/51 at lower/upper bound, average 4.26 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1027 upper limits, 1460 assignments. - candid: caltab Distance constraints: -2.99 A: 49 4.8% 3.00-3.99 A: 304 29.6% 4.00-4.99 A: 500 48.7% 5.00-5.99 A: 174 16.9% 6.00- A: 0 0.0% All: 1027 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 297 of 3874 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.09E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 102 upper limits added, 0/13 at lower/upper bound, average 4.80 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 102 upper limits, 171 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 10 9.8% 4.00-4.99 A: 48 47.1% 5.00-5.99 A: 43 42.2% 6.00- A: 0 0.0% All: 102 100.0% - candid: distance delete 171 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 559 upper limits, 783 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1027 upper limits, 1460 assignments. - candid: distance unique 365 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 102 upper limits, 171 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 434 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 868 upper limits, 1360 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.6% 3.00-3.99 A: 197 22.7% 4.00-4.99 A: 456 52.5% 5.00-5.99 A: 201 23.2% 6.00- A: 0 0.0% All: 868 100.0% - 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, 868 upper limits, 1360 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 29382). Structure annealed in 16 s, f = 26.7644. Structure annealed in 16 s, f = 34.3038. Structure annealed in 16 s, f = 15.9503. Structure annealed in 16 s, f = 13.1006. Structure annealed in 16 s, f = 14.6009. Structure annealed in 16 s, f = 27.7700. Structure annealed in 16 s, f = 16.4868. Structure annealed in 16 s, f = 29.1360. Structure annealed in 16 s, f = 20.2061. Structure annealed in 16 s, f = 25.6100. Structure annealed in 16 s, f = 22.7346. Structure annealed in 16 s, f = 12.9099. Structure annealed in 15 s, f = 12.6699. Structure annealed in 16 s, f = 18.2634. Structure annealed in 16 s, f = 22.4762. Structure annealed in 16 s, f = 29.7269. Structure annealed in 16 s, f = 25.7336. Structure annealed in 16 s, f = 65.9905. Structure annealed in 16 s, f = 11.6016. Structure annealed in 16 s, f = 12.9973. Structure annealed in 16 s, f = 26.3688. Structure annealed in 16 s, f = 21.8537. Structure annealed in 16 s, f = 28.5705. Structure annealed in 16 s, f = 14.3876. Structure annealed in 15 s, f = 29.2592. Structure annealed in 16 s, f = 11.2857. Structure annealed in 16 s, f = 24.5554. Structure annealed in 16 s, f = 30.4970. Structure annealed in 16 s, f = 12.5612. Structure annealed in 16 s, f = 15.1126. Structure annealed in 16 s, f = 30.6919. Structure annealed in 16 s, f = 22.8938. Structure annealed in 16 s, f = 20.5283. Structure annealed in 16 s, f = 40.5577. Structure annealed in 16 s, f = 24.5409. Structure annealed in 16 s, f = 12.9246. Structure annealed in 16 s, f = 37.1085. Structure annealed in 16 s, f = 17.6531. Structure annealed in 16 s, f = 23.6543. Structure annealed in 16 s, f = 24.3112. Structure annealed in 16 s, f = 27.0813. Structure annealed in 16 s, f = 17.2560. Structure annealed in 16 s, f = 13.5698. Structure annealed in 16 s, f = 12.3479. Structure annealed in 16 s, f = 14.4277. Structure annealed in 16 s, f = 24.4026. Structure annealed in 16 s, f = 13.4757. Structure annealed in 16 s, f = 13.4762. Structure annealed in 16 s, f = 27.3724. Structure annealed in 16 s, f = 23.3471. Structure annealed in 16 s, f = 13.3682. Structure annealed in 16 s, f = 12.6402. Structure annealed in 16 s, f = 14.0405. Structure annealed in 15 s, f = 20.4584. Structure annealed in 16 s, f = 11.5637. Structure annealed in 16 s, f = 11.0293. Structure annealed in 16 s, f = 29.2982. Structure annealed in 16 s, f = 37.8613. Structure annealed in 16 s, f = 28.5464. Structure annealed in 16 s, f = 26.3921. Structure annealed in 16 s, f = 22.2229. Structure annealed in 16 s, f = 12.2563. Structure annealed in 16 s, f = 15.7296. Structure annealed in 16 s, f = 25.5011. Structure annealed in 15 s, f = 15.4580. Structure annealed in 16 s, f = 21.1916. Structure annealed in 16 s, f = 27.1707. Structure annealed in 16 s, f = 24.2103. Structure annealed in 16 s, f = 12.5386. Structure annealed in 16 s, f = 24.8177. Structure annealed in 16 s, f = 15.7680. Structure annealed in 16 s, f = 29.8956. Structure annealed in 16 s, f = 11.3846. Structure annealed in 16 s, f = 18.7436. Structure annealed in 16 s, f = 27.7963. Structure annealed in 16 s, f = 23.9748. Structure annealed in 16 s, f = 26.1053. Structure annealed in 16 s, f = 29.5506. Structure annealed in 16 s, f = 42.3667. Structure annealed in 16 s, f = 13.4495. Structure annealed in 16 s, f = 28.4701. Structure annealed in 16 s, f = 32.2779. Structure annealed in 16 s, f = 26.2608. Structure annealed in 16 s, f = 18.7147. Structure annealed in 16 s, f = 24.5687. Structure annealed in 16 s, f = 15.0782. Structure annealed in 16 s, f = 23.2770. Structure annealed in 16 s, f = 12.9608. Structure annealed in 16 s, f = 24.1174. Structure annealed in 16 s, f = 14.9455. Structure annealed in 16 s, f = 13.9089. Structure annealed in 16 s, f = 28.6943. Structure annealed in 16 s, f = 26.6569. Structure annealed in 16 s, f = 64.7732. Structure annealed in 16 s, f = 27.7662. Structure annealed in 16 s, f = 23.3223. Structure annealed in 16 s, f = 33.2834. Structure annealed in 16 s, f = 18.3966. Structure annealed in 14 s, f = 14.3309. Structure annealed in 14 s, f = 12.6641. 100 structures finished in 143 s (1 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.03 83 23.4 0.70 9 12.9 0.37 9 120.3 11.68 2 11.29 76 21.4 0.66 14 15.0 0.33 13 136.4 14.63 3 11.38 80 22.0 0.63 13 15.4 0.31 8 140.3 12.10 4 11.56 85 23.3 0.70 9 14.4 0.36 10 134.2 13.13 5 11.60 66 19.6 0.64 9 15.8 0.44 8 139.8 13.41 6 12.26 87 24.3 0.59 11 16.7 0.31 10 130.5 14.62 7 12.35 77 21.5 0.66 13 16.3 0.59 12 136.8 12.18 8 12.54 79 21.9 0.67 12 16.7 0.40 10 125.9 13.37 9 12.56 87 23.5 0.85 13 15.3 0.39 10 141.4 11.66 10 12.64 86 24.1 0.85 11 16.1 0.33 10 122.7 13.21 11 12.66 87 24.2 0.70 13 16.6 0.33 10 112.2 12.50 12 12.67 88 25.5 0.74 8 14.7 0.40 7 127.5 12.42 13 12.91 73 22.8 0.71 16 14.8 0.45 11 145.4 13.14 14 12.92 84 22.6 0.70 16 16.4 0.29 15 195.1 16.55 15 12.96 83 23.6 0.90 11 16.9 0.33 11 132.0 12.37 16 13.00 78 23.5 0.69 15 15.8 0.32 16 176.8 13.87 17 13.10 74 21.9 1.20 13 16.1 0.33 10 140.7 13.41 18 13.37 81 23.8 0.68 14 16.4 0.38 15 167.5 13.92 19 13.45 87 25.5 0.79 12 15.8 0.33 8 109.3 10.72 20 13.47 77 22.4 0.60 20 17.4 0.48 10 127.4 13.21 Ave 12.49 81 23.0 0.73 13 15.8 0.37 11 138.1 13.10 +/- 0.72 6 1.4 0.13 3 1.0 0.07 2 20.3 1.25 Min 11.03 66 19.6 0.59 8 12.9 0.29 7 109.3 10.72 Max 13.47 88 25.5 1.20 20 17.4 0.59 16 195.1 16.55 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, 868 upper limits, 1360 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 : 455 with multiple volume contributions : 205 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 327 with assignment : 680 with unique assignment : 506 with multiple assignment : 174 with reference assignment : 589 with identical reference assignment : 458 with compatible reference assignment : 124 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 ALA 55 2.9 HA TYR 59 3.0 HN LYS+ 67 2.7 HN LYS+ 77 2.6 HN GLU- 85 6.8 HN GLU- 93 2.7 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 : 823 with multiple volume contributions : 342 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 486 with assignment : 1313 with unique assignment : 943 with multiple assignment : 370 with reference assignment : 1125 with identical reference assignment : 837 with compatible reference assignment : 273 with incompatible reference assignment : 13 with additional reference assignment : 2 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: HB3 ARG+ 78 2.7 HG2 GLU- 93 4.9 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 : 68 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 75 with multiple assignment : 45 with reference assignment : 92 with identical reference assignment : 61 with compatible reference assignment : 26 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1235 of 3821 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.17E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2302 of 3821 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.43E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 284 of 3821 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.79E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3821 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1199 of 3708 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.41E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 563 upper limits added, 0/34 at lower/upper bound, average 4.57 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 563 upper limits, 749 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 88 15.6% 4.00-4.99 A: 320 56.8% 5.00-5.99 A: 155 27.5% 6.00- A: 0 0.0% All: 563 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2227 of 3708 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.93E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1029 upper limits added, 1/192 at lower/upper bound, average 4.68 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: 175 17.0% 4.00-4.99 A: 421 40.9% 5.00-5.99 A: 412 40.0% 6.00- A: 0 0.0% All: 1029 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 282 of 3708 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.74E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 101 upper limits added, 0/26 at lower/upper bound, average 4.97 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 101 upper limits, 155 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 8 7.9% 4.00-4.99 A: 34 33.7% 5.00-5.99 A: 58 57.4% 6.00- A: 0 0.0% All: 101 100.0% - candid: distance delete 155 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 563 upper limits, 749 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1029 upper limits, 1349 assignments. - candid: distance unique 388 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 101 upper limits, 155 assignments. - candid: distance unique 22 duplicate distance constraints deleted. - candid: distance multiple 484 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 799 upper limits, 1136 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 84 10.5% 4.00-4.99 A: 307 38.4% 5.00-5.99 A: 402 50.3% 6.00- A: 0 0.0% All: 799 100.0% - 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, 799 upper limits, 1136 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 29382). Structure annealed in 15 s, f = 5.10443. Structure annealed in 15 s, f = 7.70353. Structure annealed in 15 s, f = 5.45801. Structure annealed in 15 s, f = 5.11545. Structure annealed in 15 s, f = 25.1504. Structure annealed in 15 s, f = 5.08378. Structure annealed in 15 s, f = 9.17430. Structure annealed in 15 s, f = 4.62969. Structure annealed in 15 s, f = 4.67347. Structure annealed in 15 s, f = 3.77545. Structure annealed in 15 s, f = 4.19727. Structure annealed in 15 s, f = 3.87944. Structure annealed in 15 s, f = 4.67472. Structure annealed in 15 s, f = 3.60389. Structure annealed in 15 s, f = 3.48308. Structure annealed in 15 s, f = 4.44088. Structure annealed in 15 s, f = 3.78588. Structure annealed in 15 s, f = 40.2894. Structure annealed in 15 s, f = 5.43939. Structure annealed in 15 s, f = 6.39516. Structure annealed in 15 s, f = 26.2167. Structure annealed in 14 s, f = 5.98190. Structure annealed in 15 s, f = 4.96324. Structure annealed in 15 s, f = 5.80559. Structure annealed in 15 s, f = 11.4014. Structure annealed in 15 s, f = 9.21676. Structure annealed in 15 s, f = 5.24713. Structure annealed in 15 s, f = 6.74440. Structure annealed in 15 s, f = 7.03567. Structure annealed in 15 s, f = 3.21130. Structure annealed in 15 s, f = 4.31435. Structure annealed in 15 s, f = 20.8154. Structure annealed in 15 s, f = 24.4496. Structure annealed in 15 s, f = 6.07720. Structure annealed in 15 s, f = 6.75598. Structure annealed in 15 s, f = 12.4136. Structure annealed in 15 s, f = 5.06320. Structure annealed in 15 s, f = 5.21004. Structure annealed in 15 s, f = 7.35077. Structure annealed in 15 s, f = 4.72837. Structure annealed in 15 s, f = 2.92373. Structure annealed in 15 s, f = 4.78485. Structure annealed in 15 s, f = 6.88447. Structure annealed in 15 s, f = 5.58117. Structure annealed in 15 s, f = 3.10153. Structure annealed in 15 s, f = 4.62380. Structure annealed in 15 s, f = 5.73268. Structure annealed in 15 s, f = 5.00919. Structure annealed in 14 s, f = 4.94130. Structure annealed in 15 s, f = 5.69921. Structure annealed in 15 s, f = 21.8469. Structure annealed in 15 s, f = 3.19722. Structure annealed in 15 s, f = 5.76671. Structure annealed in 15 s, f = 5.82797. Structure annealed in 15 s, f = 27.0345. Structure annealed in 15 s, f = 6.47920. Structure annealed in 15 s, f = 9.23375. Structure annealed in 15 s, f = 11.0586. Structure annealed in 15 s, f = 8.13440. Structure annealed in 15 s, f = 28.6954. Structure annealed in 15 s, f = 3.70612. Structure annealed in 15 s, f = 5.07588. Structure annealed in 15 s, f = 2.71411. Structure annealed in 15 s, f = 10.1995. Structure annealed in 15 s, f = 5.27953. Structure annealed in 15 s, f = 3.68229. Structure annealed in 15 s, f = 2.60166. Structure annealed in 15 s, f = 4.62562. Structure annealed in 15 s, f = 6.15840. Structure annealed in 15 s, f = 4.53041. Structure annealed in 15 s, f = 57.5177. Structure annealed in 15 s, f = 31.9700. Structure annealed in 15 s, f = 10.7283. Structure annealed in 14 s, f = 9.83299. Structure annealed in 15 s, f = 44.6762. Structure annealed in 15 s, f = 5.89329. Structure annealed in 15 s, f = 7.44565. Structure annealed in 15 s, f = 11.9780. Structure annealed in 15 s, f = 4.89617. Structure annealed in 15 s, f = 2.54645. Structure annealed in 15 s, f = 3.92446. Structure annealed in 15 s, f = 9.35680. Structure annealed in 15 s, f = 5.72071. Structure annealed in 15 s, f = 5.64913. Structure annealed in 15 s, f = 3.48392. Structure annealed in 15 s, f = 2.22651. Structure annealed in 15 s, f = 21.7932. Structure annealed in 15 s, f = 3.96314. Structure annealed in 15 s, f = 3.35131. Structure annealed in 15 s, f = 50.1259. Structure annealed in 15 s, f = 4.38830. Structure annealed in 15 s, f = 14.4334. Structure annealed in 15 s, f = 4.49574. Structure annealed in 15 s, f = 6.59574. Structure annealed in 15 s, f = 24.4574. Structure annealed in 15 s, f = 6.57353. Structure annealed in 15 s, f = 5.47868. Structure annealed in 15 s, f = 7.80514. Structure annealed in 15 s, f = 4.11755. Structure annealed in 15 s, f = 51.7120. 100 structures finished in 137 s (1 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 2.23 20 6.0 0.49 0 5.6 0.17 4 53.5 5.34 2 2.55 16 5.9 0.66 1 5.8 0.21 2 69.7 6.14 3 2.60 23 5.8 0.40 1 7.0 0.22 2 64.8 5.71 4 2.71 23 6.2 0.47 1 6.7 0.21 3 68.0 6.65 5 2.92 23 6.2 0.71 1 6.1 0.22 4 85.7 8.45 6 3.10 22 6.7 0.55 1 6.2 0.21 5 84.9 9.32 7 3.20 24 6.8 0.67 2 6.9 0.23 4 70.3 7.13 8 3.21 24 7.5 0.62 1 6.7 0.27 3 59.7 7.17 9 3.35 19 6.5 0.57 2 7.3 0.28 2 66.7 5.47 10 3.48 25 7.2 0.52 1 7.9 0.24 5 84.5 8.77 11 3.48 26 8.2 0.46 1 6.0 0.20 7 86.8 8.03 12 3.60 33 8.2 0.58 3 7.8 0.31 2 60.6 8.02 13 3.68 27 7.9 0.56 3 7.4 0.25 4 86.3 8.91 14 3.71 25 7.2 0.64 3 8.5 0.26 6 79.7 8.24 15 3.78 31 8.1 0.61 2 8.4 0.24 4 65.8 8.15 16 3.79 21 6.1 0.55 5 8.8 0.47 1 58.0 5.90 17 3.88 26 7.5 0.67 4 7.7 0.33 2 62.5 6.68 18 3.92 24 7.3 0.67 1 7.0 0.25 7 96.2 10.14 19 3.96 28 8.2 0.65 1 7.1 0.23 6 84.7 7.91 20 4.12 34 8.7 0.45 6 8.2 0.25 6 105.5 6.65 Ave 3.36 25 7.1 0.57 2 7.2 0.25 4 74.7 7.44 +/- 0.52 4 0.9 0.09 2 0.9 0.06 2 13.7 1.33 Min 2.23 16 5.8 0.40 0 5.6 0.17 1 53.5 5.34 Max 4.12 34 8.7 0.71 6 8.8 0.47 7 105.5 10.14 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, 799 upper limits, 1136 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 : 646 with multiple volume contributions : 0 eliminated by violation filter : 14 Peaks: selected : 1007 without assignment : 350 with assignment : 657 with unique assignment : 657 with multiple assignment : 0 with reference assignment : 589 with identical reference assignment : 555 with compatible reference assignment : 0 with incompatible reference assignment : 26 with additional reference assignment : 8 with additional assignment : 76 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 2.6 HN GLY 48 2.7 HN GLU- 85 8.1 HN GLU- 93 2.6 HN ALA 96 5.8 HN TYR 101 4.3 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 : 1147 with multiple volume contributions : 0 eliminated by violation filter : 18 Peaks: selected : 1799 without assignment : 511 with assignment : 1288 with unique assignment : 1288 with multiple assignment : 0 with reference assignment : 1125 with identical reference assignment : 1056 with compatible reference assignment : 0 with incompatible reference assignment : 63 with additional reference assignment : 6 with additional assignment : 169 Atoms with eliminated volume contribution > 2.5: HA ASN 65 2.7 HB3 ARG+ 78 2.6 HB2 LEU 82 2.5 HG2 GLU- 93 4.4 HA ALA 96 3.6 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 115 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 227 without assignment : 112 with assignment : 115 with unique assignment : 115 with multiple assignment : 0 with reference assignment : 92 with identical reference assignment : 80 with compatible reference assignment : 0 with incompatible reference assignment : 10 with additional reference assignment : 2 with additional assignment : 25 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 2.8 - 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 7.26E+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 4.08E+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 6.75E+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, 620 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 2.91E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 539 upper limits added, 0/56 at lower/upper bound, average 4.68 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 539 upper limits, 539 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 64 11.9% 4.00-4.99 A: 302 56.0% 5.00-5.99 A: 173 32.1% 6.00- A: 0 0.0% All: 539 100.0% - 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, 1221 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 2.40E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1010 upper limits added, 1/247 at lower/upper bound, average 4.79 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1010 upper limits, 1010 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.4% 3.00-3.99 A: 140 13.9% 4.00-4.99 A: 379 37.5% 5.00-5.99 A: 477 47.2% 6.00- A: 0 0.0% All: 1010 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, 103 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 2.44E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 90 upper limits added, 0/17 at lower/upper bound, average 4.85 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 90 upper limits, 90 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 9 10.0% 4.00-4.99 A: 34 37.8% 5.00-5.99 A: 46 51.1% 6.00- A: 0 0.0% All: 90 100.0% - candid: distance delete 90 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 539 upper limits, 539 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1010 upper limits, 1010 assignments. - candid: distance unique 493 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 90 upper limits, 90 assignments. - candid: distance unique 37 duplicate distance constraints deleted. - candid: distance multiple 419 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 690 upper limits, 690 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 60 8.7% 4.00-4.99 A: 258 37.4% 5.00-5.99 A: 367 53.2% 6.00- A: 0 0.0% All: 690 100.0% - 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, 690 upper limits, 690 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 29382). Structure annealed in 13 s, f = 5.60385. Structure annealed in 13 s, f = 6.49642. Structure annealed in 13 s, f = 2.56764. Structure annealed in 13 s, f = 2.24069. Structure annealed in 13 s, f = 4.67080. Structure annealed in 13 s, f = 6.13951. Structure annealed in 13 s, f = 46.2729. Structure annealed in 13 s, f = 2.96268. Structure annealed in 13 s, f = 3.37799. Structure annealed in 13 s, f = 2.88264. Structure annealed in 13 s, f = 3.31464. Structure annealed in 13 s, f = 47.0723. Structure annealed in 13 s, f = 6.14483. Structure annealed in 13 s, f = 52.7233. Structure annealed in 13 s, f = 2.32209. Structure annealed in 13 s, f = 7.72647. Structure annealed in 13 s, f = 6.29640. Structure annealed in 13 s, f = 2.84529. Structure annealed in 13 s, f = 2.49142. Structure annealed in 13 s, f = 2.60512. Structure annealed in 13 s, f = 2.43067. Structure annealed in 13 s, f = 2.76185. Structure annealed in 13 s, f = 8.22232. Structure annealed in 13 s, f = 8.84103. Structure annealed in 13 s, f = 2.30626. Structure annealed in 13 s, f = 2.92159. Structure annealed in 13 s, f = 2.57390. Structure annealed in 13 s, f = 1.95635. Structure annealed in 13 s, f = 2.57295. Structure annealed in 13 s, f = 3.92074. Structure annealed in 13 s, f = 1.59112. Structure annealed in 13 s, f = 2.46279. Structure annealed in 13 s, f = 1.74549. Structure annealed in 13 s, f = 2.34353. Structure annealed in 13 s, f = 3.58256. Structure annealed in 13 s, f = 2.25111. Structure annealed in 13 s, f = 2.76451. Structure annealed in 13 s, f = 2.12384. Structure annealed in 13 s, f = 3.20166. Structure annealed in 13 s, f = 63.5887. Structure annealed in 13 s, f = 1.57725. Structure annealed in 13 s, f = 3.33405. Structure annealed in 13 s, f = 34.5842. Structure annealed in 13 s, f = 5.33971. Structure annealed in 13 s, f = 2.29593. Structure annealed in 13 s, f = 1.79660. Structure annealed in 13 s, f = 2.69271. Structure annealed in 13 s, f = 4.24922. Structure annealed in 13 s, f = 4.18656. Structure annealed in 13 s, f = 2.03400. Structure annealed in 13 s, f = 7.30785. Structure annealed in 13 s, f = 2.71956. Structure annealed in 13 s, f = 3.04076. Structure annealed in 14 s, f = 3.48478. Structure annealed in 13 s, f = 3.99104. Structure annealed in 13 s, f = 43.6690. Structure annealed in 13 s, f = 5.01359. Structure annealed in 13 s, f = 2.62394. Structure annealed in 13 s, f = 6.35402. Structure annealed in 13 s, f = 1.88937. Structure annealed in 13 s, f = 3.50574. Structure annealed in 13 s, f = 2.23953. Structure annealed in 13 s, f = 2.34931. Structure annealed in 13 s, f = 3.29227. Structure annealed in 13 s, f = 2.83990. Structure annealed in 13 s, f = 2.77877. Structure annealed in 13 s, f = 3.43880. Structure annealed in 13 s, f = 75.1698. Structure annealed in 13 s, f = 7.73382. Structure annealed in 13 s, f = 4.96114. Structure annealed in 13 s, f = 7.72006. Structure annealed in 13 s, f = 1.70262. Structure annealed in 13 s, f = 4.64421. Structure annealed in 13 s, f = 2.89728. Structure annealed in 13 s, f = 4.24655. Structure annealed in 13 s, f = 2.04386. Structure annealed in 13 s, f = 4.23725. Structure annealed in 13 s, f = 2.34721. Structure annealed in 13 s, f = 2.05135. Structure annealed in 13 s, f = 2.19227. Structure annealed in 13 s, f = 2.22808. Structure annealed in 13 s, f = 3.10435. Structure annealed in 13 s, f = 2.53203. Structure annealed in 13 s, f = 2.02844. Structure annealed in 13 s, f = 2.07332. Structure annealed in 13 s, f = 2.75637. Structure annealed in 13 s, f = 2.56372. Structure annealed in 13 s, f = 1.47458. Structure annealed in 13 s, f = 11.1386. Structure annealed in 13 s, f = 80.4761. Structure annealed in 13 s, f = 6.11779. Structure annealed in 13 s, f = 2.85687. Structure annealed in 13 s, f = 5.42419. Structure annealed in 13 s, f = 44.9265. Structure annealed in 13 s, f = 2.99337. Structure annealed in 13 s, f = 3.72199. Structure annealed in 13 s, f = 28.6314. Structure annealed in 13 s, f = 3.27194. Structure annealed in 12 s, f = 4.85089. Structure annealed in 12 s, f = 45.5414. 100 structures finished in 118 s (1 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 1.47 19 4.5 0.29 0 3.9 0.15 1 64.8 5.31 2 1.58 15 4.6 0.34 0 4.0 0.17 2 53.0 7.57 3 1.59 16 4.3 0.35 0 4.5 0.15 2 51.2 7.01 4 1.70 17 5.2 0.34 0 4.2 0.14 3 59.8 7.24 5 1.75 24 5.7 0.32 0 3.8 0.18 2 66.6 6.98 6 1.80 16 5.3 0.48 0 4.1 0.15 2 58.2 6.33 7 1.89 20 5.3 0.38 0 5.0 0.18 0 49.0 4.91 8 1.96 20 5.3 0.37 2 4.7 0.23 0 58.3 4.91 9 2.03 19 5.6 0.44 0 4.4 0.19 3 68.7 6.68 10 2.03 19 5.8 0.50 1 4.1 0.23 1 48.6 5.37 11 2.04 19 5.0 0.37 1 4.8 0.24 5 72.6 7.36 12 2.05 23 5.7 0.37 0 4.8 0.18 4 66.4 7.31 13 2.07 20 5.6 0.47 0 5.0 0.17 2 58.7 6.24 14 2.12 27 6.6 0.34 0 4.9 0.19 3 59.0 7.82 15 2.19 21 5.5 0.32 2 5.2 0.23 2 62.8 5.67 16 2.23 23 6.7 0.51 0 4.7 0.18 3 69.6 5.50 17 2.24 18 5.7 0.44 0 5.1 0.19 3 54.6 6.23 18 2.24 22 5.9 0.49 0 4.7 0.19 2 66.3 5.87 19 2.25 19 5.5 0.34 1 5.3 0.21 4 68.5 6.59 20 2.30 24 6.7 0.51 1 5.4 0.20 1 58.0 6.11 Ave 1.98 20 5.5 0.40 0 4.6 0.19 2 60.7 6.35 +/- 0.25 3 0.6 0.07 1 0.5 0.03 1 6.9 0.87 Min 1.47 15 4.3 0.29 0 3.8 0.14 0 48.6 4.91 Max 2.30 27 6.7 0.51 2 5.4 0.24 5 72.6 7.82 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 08-Jan-2005 00:57:10