08-Jan-2005 00:35:10 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 43926). Structure annealed in 31 s, f = 199.425. Structure annealed in 32 s, f = 174.198. Structure annealed in 32 s, f = 223.271. Structure annealed in 31 s, f = 169.296. Structure annealed in 31 s, f = 177.461. Structure annealed in 31 s, f = 181.568. Structure annealed in 32 s, f = 183.546. Structure annealed in 31 s, f = 162.444. Structure annealed in 31 s, f = 144.817. Structure annealed in 31 s, f = 147.721. Structure annealed in 31 s, f = 156.405. Structure annealed in 31 s, f = 152.500. Structure annealed in 32 s, f = 224.171. Structure annealed in 31 s, f = 189.341. Structure annealed in 31 s, f = 211.895. Structure annealed in 31 s, f = 231.533. Structure annealed in 31 s, f = 174.523. Structure annealed in 32 s, f = 172.631. Structure annealed in 32 s, f = 210.934. Structure annealed in 31 s, f = 177.196. Structure annealed in 32 s, f = 264.073. Structure annealed in 31 s, f = 149.374. Structure annealed in 31 s, f = 173.649. Structure annealed in 32 s, f = 280.879. Structure annealed in 31 s, f = 191.861. Structure annealed in 31 s, f = 195.107. Structure annealed in 31 s, f = 197.935. Structure annealed in 31 s, f = 180.664. Structure annealed in 32 s, f = 201.346. Structure annealed in 31 s, f = 131.586. Structure annealed in 31 s, f = 201.643. Structure annealed in 31 s, f = 269.551. Structure annealed in 32 s, f = 202.699. Structure annealed in 32 s, f = 174.477. Structure annealed in 31 s, f = 183.542. Structure annealed in 31 s, f = 165.030. Structure annealed in 31 s, f = 194.956. Structure annealed in 31 s, f = 135.145. Structure annealed in 31 s, f = 175.842. Structure annealed in 31 s, f = 140.124. Structure annealed in 31 s, f = 215.200. Structure annealed in 31 s, f = 174.927. Structure annealed in 31 s, f = 167.021. Structure annealed in 31 s, f = 198.140. Structure annealed in 31 s, f = 171.656. Structure annealed in 32 s, f = 204.817. Structure annealed in 31 s, f = 184.631. Structure annealed in 32 s, f = 210.189. Structure annealed in 31 s, f = 155.051. Structure annealed in 31 s, f = 194.004. Structure annealed in 31 s, f = 163.773. Structure annealed in 31 s, f = 168.417. Structure annealed in 31 s, f = 170.454. Structure annealed in 31 s, f = 218.191. Structure annealed in 32 s, f = 225.047. Structure annealed in 32 s, f = 196.075. Structure annealed in 31 s, f = 216.869. Structure annealed in 31 s, f = 187.129. Structure annealed in 31 s, f = 197.005. Structure annealed in 31 s, f = 153.762. Structure annealed in 31 s, f = 145.417. Structure annealed in 31 s, f = 183.886. Structure annealed in 31 s, f = 152.352. Structure annealed in 31 s, f = 171.699. Structure annealed in 31 s, f = 182.662. Structure annealed in 32 s, f = 205.653. Structure annealed in 32 s, f = 169.766. Structure annealed in 31 s, f = 188.104. Structure annealed in 31 s, f = 222.519. Structure annealed in 32 s, f = 179.070. Structure annealed in 32 s, f = 211.008. Structure annealed in 32 s, f = 188.499. Structure annealed in 31 s, f = 193.583. Structure annealed in 31 s, f = 169.611. Structure annealed in 31 s, f = 193.715. Structure annealed in 32 s, f = 238.426. Structure annealed in 31 s, f = 189.240. Structure annealed in 31 s, f = 172.367. Structure annealed in 31 s, f = 199.277. Structure annealed in 31 s, f = 155.601. Structure annealed in 31 s, f = 156.675. Structure annealed in 31 s, f = 208.043. Structure annealed in 31 s, f = 141.359. Structure annealed in 32 s, f = 208.249. Structure annealed in 31 s, f = 173.686. Structure annealed in 31 s, f = 148.066. Structure annealed in 32 s, f = 337.584. Structure annealed in 31 s, f = 202.329. Structure annealed in 32 s, f = 178.946. Structure annealed in 31 s, f = 166.542. Structure annealed in 32 s, f = 222.533. Structure annealed in 31 s, f = 237.700. Structure annealed in 31 s, f = 205.619. Structure annealed in 31 s, f = 184.385. Structure annealed in 32 s, f = 182.983. Structure annealed in 31 s, f = 172.894. Structure annealed in 31 s, f = 194.728. Structure annealed in 31 s, f = 183.401. Structure annealed in 31 s, f = 264.436. Structure annealed in 31 s, f = 143.699. 100 structures finished in 283 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 1 131.59 9 127.3 2.34 67 45.4 0.73 30 412.0 28.47 2 135.14 7 128.5 2.13 108 65.3 0.75 31 430.4 28.62 3 140.04 7 129.8 3.02 88 53.5 0.58 32 443.9 28.46 4 141.36 8 124.2 1.76 111 67.6 0.67 31 531.1 52.92 5 143.70 7 125.9 2.70 118 65.8 0.58 30 434.3 24.95 6 144.76 10 122.2 2.97 107 61.1 0.78 33 432.5 32.79 7 145.42 9 118.4 3.14 99 61.8 0.75 22 315.9 27.21 8 147.72 10 127.8 2.83 100 60.5 0.82 27 451.3 43.09 9 148.07 12 123.3 2.52 110 64.0 1.23 29 407.0 33.77 10 149.37 10 116.1 4.43 123 66.0 0.60 30 437.3 26.37 11 152.35 7 123.8 3.12 107 65.7 0.81 36 612.3 34.04 12 152.50 9 125.6 2.78 123 67.5 0.56 28 400.2 32.76 13 153.76 12 121.8 2.82 95 59.1 0.68 34 502.1 28.74 14 155.05 10 120.6 3.21 112 67.2 0.83 21 312.4 24.17 15 155.60 9 122.2 3.04 101 65.2 1.08 25 384.4 30.52 16 156.40 9 136.8 2.22 112 62.5 0.67 27 418.5 35.45 17 156.68 6 128.6 3.10 104 60.4 0.73 34 548.1 39.70 18 162.44 9 147.0 2.43 104 64.8 0.72 26 457.7 35.63 19 163.77 9 138.6 2.51 112 68.3 0.76 33 443.2 34.46 20 165.03 11 134.7 2.75 114 66.5 0.66 37 539.5 48.63 Ave 150.04 9 127.2 2.79 106 62.9 0.75 30 445.7 33.54 +/- 8.86 2 7.2 0.53 12 5.3 0.16 4 71.4 7.43 Min 131.59 6 116.1 1.76 67 45.4 0.56 21 312.4 24.17 Max 165.03 12 147.0 4.43 123 68.3 1.23 37 612.3 52.92 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 : 142 with multiple volume contributions : 518 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 325 with assignment : 682 with unique assignment : 216 with multiple assignment : 466 with reference assignment : 589 with identical reference assignment : 209 with compatible reference assignment : 376 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.2 HN PHE 41 2.5 HN ASP- 42 3.1 HN ALA 55 3.0 HA TYR 59 3.5 HN GLU- 85 5.5 HN ALA 95 4.0 HN ALA 96 7.0 HN GLY 97 4.0 HN TYR 101 4.0 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 : 326 with multiple volume contributions : 839 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 499 with assignment : 1300 with unique assignment : 461 with multiple assignment : 839 with reference assignment : 1125 with identical reference assignment : 425 with compatible reference assignment : 689 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 178 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.6 HA GLU- 40 5.1 HB2 ASP- 44 3.1 HG3 PRO 46 4.0 HG2 GLU- 93 5.2 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 : 29 with multiple volume contributions : 87 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 39 with multiple assignment : 80 with reference assignment : 92 with identical reference assignment : 37 with compatible reference assignment : 51 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: QD TYR 87 4.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 2126 of 6539 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.52E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3955 of 6539 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.00E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 458 of 6539 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.21E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 6539 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1822 of 5906 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.38E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 572 upper limits added, 0/4 at lower/upper bound, average 4.19 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 572 upper limits, 1381 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 226 39.5% 4.00-4.99 A: 302 52.8% 5.00-5.99 A: 40 7.0% 6.00- A: 0 0.0% All: 572 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3637 of 5906 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.37E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1052 upper limits added, 12/42 at lower/upper bound, average 4.21 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1052 upper limits, 2782 assignments. - candid: caltab Distance constraints: -2.99 A: 56 5.3% 3.00-3.99 A: 328 31.2% 4.00-4.99 A: 505 48.0% 5.00-5.99 A: 163 15.5% 6.00- A: 0 0.0% All: 1052 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 447 of 5906 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.45E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 106 upper limits added, 0/25 at lower/upper bound, average 4.92 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 106 upper limits, 325 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.9% 3.00-3.99 A: 9 8.5% 4.00-4.99 A: 37 34.9% 5.00-5.99 A: 59 55.7% 6.00- A: 0 0.0% All: 106 100.0% - candid: distance delete 325 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 572 upper limits, 1381 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1052 upper limits, 2782 assignments. - candid: distance unique 142 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 106 upper limits, 325 assignments. - candid: distance unique 13 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 168 of 1575 distance constraints, 461 of 4259 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 168 constraints: 0 unchanged, 168 combined, 0 deleted. - candid: distance select "*, *" 1575 of 1575 distance constraints, 4720 of 4720 assignments selected. - candid: distance multiple 529 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1046 upper limits, 3544 assignments. - candid: caltab Distance constraints: -2.99 A: 30 2.9% 3.00-3.99 A: 294 28.1% 4.00-4.99 A: 569 54.4% 5.00-5.99 A: 152 14.5% 6.00- A: 0 0.0% All: 1046 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, 1046 upper limits, 3544 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 43926). Structure annealed in 22 s, f = 41.8102. Structure annealed in 22 s, f = 41.1127. Structure annealed in 23 s, f = 39.2730. Structure annealed in 23 s, f = 34.7566. Structure annealed in 23 s, f = 34.8377. Structure annealed in 23 s, f = 62.7743. Structure annealed in 23 s, f = 69.3209. Structure annealed in 23 s, f = 35.9667. Structure annealed in 22 s, f = 45.2619. Structure annealed in 22 s, f = 43.8971. Structure annealed in 23 s, f = 49.2737. Structure annealed in 23 s, f = 69.5347. Structure annealed in 23 s, f = 44.9346. Structure annealed in 22 s, f = 35.9663. Structure annealed in 23 s, f = 51.0478. Structure annealed in 23 s, f = 47.9429. Structure annealed in 22 s, f = 40.0699. Structure annealed in 23 s, f = 48.4432. Structure annealed in 23 s, f = 81.3242. Structure annealed in 23 s, f = 64.0730. Structure annealed in 23 s, f = 43.4601. Structure annealed in 22 s, f = 54.2042. Structure annealed in 23 s, f = 29.3493. Structure annealed in 22 s, f = 35.6765. Structure annealed in 22 s, f = 36.6695. Structure annealed in 23 s, f = 39.5483. Structure annealed in 23 s, f = 44.3549. Structure annealed in 23 s, f = 45.2916. Structure annealed in 23 s, f = 56.9474. Structure annealed in 23 s, f = 51.5419. Structure annealed in 22 s, f = 39.0480. Structure annealed in 23 s, f = 54.7904. Structure annealed in 23 s, f = 46.0758. Structure annealed in 23 s, f = 48.3618. Structure annealed in 22 s, f = 38.5674. Structure annealed in 23 s, f = 66.5848. Structure annealed in 23 s, f = 46.2339. Structure annealed in 23 s, f = 39.3835. Structure annealed in 23 s, f = 58.8890. Structure annealed in 22 s, f = 35.1015. Structure annealed in 23 s, f = 84.0520. Structure annealed in 23 s, f = 56.7139. Structure annealed in 23 s, f = 51.0820. Structure annealed in 23 s, f = 60.6970. Structure annealed in 23 s, f = 45.5829. Structure annealed in 22 s, f = 41.9195. Structure annealed in 22 s, f = 36.9022. Structure annealed in 23 s, f = 53.8409. Structure annealed in 22 s, f = 42.5718. Structure annealed in 23 s, f = 39.0596. Structure annealed in 23 s, f = 39.1706. Structure annealed in 23 s, f = 47.2966. Structure annealed in 23 s, f = 46.7955. Structure annealed in 23 s, f = 69.8671. Structure annealed in 23 s, f = 62.0671. Structure annealed in 23 s, f = 60.5172. Structure annealed in 23 s, f = 45.1006. Structure annealed in 23 s, f = 45.5664. Structure annealed in 23 s, f = 52.4697. Structure annealed in 23 s, f = 63.5550. Structure annealed in 22 s, f = 52.8498. Structure annealed in 23 s, f = 37.9944. Structure annealed in 23 s, f = 68.2946. Structure annealed in 23 s, f = 48.8107. Structure annealed in 23 s, f = 33.9677. Structure annealed in 23 s, f = 42.6857. Structure annealed in 23 s, f = 45.7730. Structure annealed in 23 s, f = 37.5664. Structure annealed in 23 s, f = 50.9559. Structure annealed in 23 s, f = 59.0812. Structure annealed in 22 s, f = 38.4704. Structure annealed in 23 s, f = 36.7479. Structure annealed in 22 s, f = 57.2985. Structure annealed in 23 s, f = 35.2533. Structure annealed in 22 s, f = 34.9701. Structure annealed in 23 s, f = 41.1037. Structure annealed in 23 s, f = 41.7568. Structure annealed in 23 s, f = 47.5287. Structure annealed in 22 s, f = 36.4291. Structure annealed in 23 s, f = 57.9611. Structure annealed in 23 s, f = 41.6941. Structure annealed in 23 s, f = 71.3388. Structure annealed in 23 s, f = 48.0700. Structure annealed in 23 s, f = 51.9030. Structure annealed in 22 s, f = 70.3845. Structure annealed in 23 s, f = 68.3377. Structure annealed in 22 s, f = 35.6772. Structure annealed in 23 s, f = 48.2043. Structure annealed in 23 s, f = 57.0494. Structure annealed in 23 s, f = 41.9366. Structure annealed in 23 s, f = 53.1924. Structure annealed in 23 s, f = 56.6620. Structure annealed in 23 s, f = 62.4316. Structure annealed in 22 s, f = 41.6479. Structure annealed in 23 s, f = 41.4385. Structure annealed in 22 s, f = 40.3084. Structure annealed in 22 s, f = 45.2765. Structure annealed in 22 s, f = 53.2900. Structure annealed in 23 s, f = 37.8479. Structure annealed in 23 s, f = 43.6839. 100 structures finished in 205 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 29.35 7 39.8 1.64 15 18.9 0.45 12 153.7 11.11 2 33.97 9 46.5 1.33 19 20.4 0.54 16 213.8 14.96 3 34.76 10 43.8 1.57 16 19.6 0.36 19 227.9 14.55 4 34.84 6 42.9 1.40 29 25.5 0.51 17 247.8 25.77 5 34.97 5 45.2 2.00 22 21.2 0.35 14 172.0 16.31 6 35.10 7 41.6 1.43 26 21.2 0.51 16 235.2 32.53 7 35.25 7 49.0 1.18 29 26.0 0.63 14 219.8 18.06 8 35.68 8 42.2 1.73 20 21.5 0.56 25 288.9 21.95 9 35.68 7 44.1 1.24 27 22.9 0.44 20 300.0 33.22 10 35.97 7 43.2 1.60 29 22.4 0.56 19 243.0 16.50 11 35.97 10 44.2 1.53 27 23.6 0.47 16 191.1 12.50 12 36.43 9 45.4 1.44 22 21.6 0.34 26 274.5 15.02 13 36.67 10 44.8 1.64 17 19.2 0.60 21 286.8 32.16 14 36.75 9 47.8 1.39 26 24.1 0.46 25 234.3 13.08 15 36.90 7 41.9 1.70 23 24.5 0.55 28 305.5 24.31 16 37.57 9 45.9 1.50 30 23.7 0.50 19 245.0 34.56 17 37.85 9 45.4 1.41 19 21.8 0.65 24 289.6 28.89 18 37.99 9 46.4 1.39 36 25.8 0.51 22 254.3 19.79 19 38.47 8 43.4 1.82 24 20.8 0.63 17 245.2 31.69 20 38.56 11 43.0 1.60 35 25.2 0.46 18 220.4 19.01 Ave 35.94 8 44.3 1.53 25 22.5 0.50 19 242.4 21.80 +/- 1.98 2 2.2 0.19 6 2.2 0.09 4 40.3 7.72 Min 29.35 5 39.8 1.18 15 18.9 0.34 12 153.7 11.11 Max 38.56 11 49.0 2.00 36 26.0 0.65 28 305.5 34.56 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, 1046 upper limits, 3544 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 : 363 with multiple volume contributions : 297 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 326 with assignment : 681 with unique assignment : 431 with multiple assignment : 250 with reference assignment : 589 with identical reference assignment : 400 with compatible reference assignment : 183 with incompatible reference assignment : 5 with additional reference assignment : 1 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 3.0 HN GLY 48 2.6 HN ALA 55 3.0 HA TYR 59 3.0 HN GLU- 85 5.7 HN GLU- 93 2.9 HN ARG+ 94 3.0 HN ALA 96 7.0 HN GLY 97 3.1 HN TYR 101 5.0 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 678 with multiple volume contributions : 487 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 493 with assignment : 1306 with unique assignment : 811 with multiple assignment : 495 with reference assignment : 1125 with identical reference assignment : 737 with compatible reference assignment : 373 with incompatible reference assignment : 13 with additional reference assignment : 2 with additional assignment : 183 Atoms with eliminated volume contribution > 2.5: HG3 ARG+ 71 2.5 HA GLN 89 2.7 QB ALA 92 2.7 HG2 GLU- 93 4.8 HA ALA 96 3.8 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 71 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 55 with multiple assignment : 66 with reference assignment : 92 with identical reference assignment : 49 with compatible reference assignment : 38 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1381 of 4348 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.61E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2629 of 4348 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.88E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 338 of 4348 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.58E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4348 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1308 of 4154 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.33E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 566 upper limits added, 0/3 at lower/upper bound, average 4.16 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 566 upper limits, 861 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 236 41.7% 4.00-4.99 A: 292 51.6% 5.00-5.99 A: 33 5.8% 6.00- A: 0 0.0% All: 566 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2513 of 4154 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.57E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1041 upper limits added, 14/30 at lower/upper bound, average 4.15 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1041 upper limits, 1647 assignments. - candid: caltab Distance constraints: -2.99 A: 67 6.4% 3.00-3.99 A: 353 33.9% 4.00-4.99 A: 491 47.2% 5.00-5.99 A: 130 12.5% 6.00- A: 0 0.0% All: 1041 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 333 of 4154 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.58E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 105 upper limits added, 0/28 at lower/upper bound, average 4.95 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: 9 8.6% 4.00-4.99 A: 36 34.3% 5.00-5.99 A: 59 56.2% 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, 861 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1041 upper limits, 1647 assignments. - candid: distance unique 331 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 20 duplicate distance constraints deleted. - candid: distance multiple 426 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 935 upper limits, 1680 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.4% 3.00-3.99 A: 255 27.3% 4.00-4.99 A: 489 52.3% 5.00-5.99 A: 169 18.1% 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, 1680 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 43926). Structure annealed in 17 s, f = 49.2308. Structure annealed in 17 s, f = 48.0240. Structure annealed in 17 s, f = 79.4317. Structure annealed in 17 s, f = 66.2522. Structure annealed in 17 s, f = 91.0460. Structure annealed in 17 s, f = 43.9686. Structure annealed in 17 s, f = 40.1086. Structure annealed in 17 s, f = 45.5104. Structure annealed in 17 s, f = 42.6429. Structure annealed in 17 s, f = 47.7792. Structure annealed in 17 s, f = 42.6580. Structure annealed in 17 s, f = 77.1369. Structure annealed in 17 s, f = 69.4536. Structure annealed in 17 s, f = 110.373. Structure annealed in 17 s, f = 56.4254. Structure annealed in 17 s, f = 94.6111. Structure annealed in 17 s, f = 49.6130. Structure annealed in 17 s, f = 59.2724. Structure annealed in 17 s, f = 37.0516. Structure annealed in 17 s, f = 60.5368. Structure annealed in 17 s, f = 64.5226. Structure annealed in 17 s, f = 65.5874. Structure annealed in 18 s, f = 105.443. Structure annealed in 17 s, f = 47.2131. Structure annealed in 17 s, f = 48.5265. Structure annealed in 17 s, f = 40.2599. Structure annealed in 17 s, f = 46.3951. Structure annealed in 17 s, f = 52.2495. Structure annealed in 17 s, f = 62.1677. Structure annealed in 17 s, f = 40.2910. Structure annealed in 17 s, f = 44.7496. Structure annealed in 17 s, f = 65.6324. Structure annealed in 17 s, f = 70.9870. Structure annealed in 17 s, f = 54.7956. Structure annealed in 17 s, f = 44.6828. Structure annealed in 17 s, f = 74.9061. Structure annealed in 17 s, f = 93.9427. Structure annealed in 17 s, f = 57.8708. Structure annealed in 18 s, f = 97.4219. Structure annealed in 17 s, f = 36.0321. Structure annealed in 17 s, f = 139.516. Structure annealed in 17 s, f = 38.4906. Structure annealed in 17 s, f = 53.2897. Structure annealed in 17 s, f = 85.6391. Structure annealed in 17 s, f = 67.5839. Structure annealed in 17 s, f = 48.7259. Structure annealed in 17 s, f = 65.9443. Structure annealed in 17 s, f = 41.0074. Structure annealed in 17 s, f = 56.6896. Structure annealed in 17 s, f = 46.6422. Structure annealed in 17 s, f = 42.7304. Structure annealed in 17 s, f = 41.5589. Structure annealed in 17 s, f = 55.9857. Structure annealed in 17 s, f = 57.3583. Structure annealed in 17 s, f = 65.9483. Structure annealed in 17 s, f = 51.7813. Structure annealed in 17 s, f = 63.6098. Structure annealed in 18 s, f = 91.9155. Structure annealed in 17 s, f = 58.0464. Structure annealed in 17 s, f = 66.8587. Structure annealed in 17 s, f = 35.9638. Structure annealed in 17 s, f = 43.6824. Structure annealed in 17 s, f = 62.1415. Structure annealed in 17 s, f = 40.0721. Structure annealed in 17 s, f = 34.8716. Structure annealed in 17 s, f = 66.8730. Structure annealed in 18 s, f = 87.5393. Structure annealed in 17 s, f = 57.1931. Structure annealed in 17 s, f = 42.5560. Structure annealed in 18 s, f = 51.0772. Structure annealed in 17 s, f = 62.6295. Structure annealed in 17 s, f = 46.2551. Structure annealed in 17 s, f = 41.9942. Structure annealed in 17 s, f = 66.3778. Structure annealed in 17 s, f = 70.8224. Structure annealed in 17 s, f = 46.0139. Structure annealed in 18 s, f = 72.5732. Structure annealed in 17 s, f = 64.2048. Structure annealed in 17 s, f = 50.9090. Structure annealed in 17 s, f = 54.2179. Structure annealed in 17 s, f = 73.6917. Structure annealed in 17 s, f = 87.2245. Structure annealed in 17 s, f = 56.0475. Structure annealed in 17 s, f = 50.7615. Structure annealed in 17 s, f = 69.2210. Structure annealed in 17 s, f = 44.9156. Structure annealed in 17 s, f = 88.9868. Structure annealed in 17 s, f = 65.1720. Structure annealed in 17 s, f = 47.5899. Structure annealed in 17 s, f = 58.0580. Structure annealed in 17 s, f = 109.505. Structure annealed in 17 s, f = 53.6206. Structure annealed in 17 s, f = 58.3172. Structure annealed in 17 s, f = 36.8034. Structure annealed in 17 s, f = 58.2777. Structure annealed in 17 s, f = 42.1674. Structure annealed in 15 s, f = 68.4579. Structure annealed in 17 s, f = 33.8052. Structure annealed in 15 s, f = 41.4598. Structure annealed in 17 s, f = 65.5589. 100 structures finished in 156 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 33.81 16 45.5 1.32 37 28.1 0.46 16 181.5 14.94 2 34.87 22 46.2 1.25 32 26.5 0.45 17 198.1 21.07 3 35.96 20 48.5 1.34 31 29.0 0.53 16 199.6 11.94 4 36.03 18 48.3 1.67 38 28.9 0.37 16 207.9 19.26 5 36.80 19 46.4 1.19 34 28.1 0.58 16 196.4 17.15 6 37.05 16 47.6 1.24 39 29.5 0.44 18 200.7 16.11 7 38.49 19 46.3 1.28 38 27.7 0.44 18 251.2 20.69 8 40.07 22 49.7 1.25 39 30.0 0.48 20 221.0 15.47 9 40.11 20 48.1 2.08 45 28.1 0.40 21 231.1 17.86 10 40.26 21 48.4 1.66 38 30.9 0.60 20 211.3 18.03 11 40.29 18 50.5 1.71 41 32.6 0.55 19 194.5 15.87 12 41.01 21 49.7 1.18 36 28.4 0.42 20 273.3 27.10 13 41.46 23 49.6 1.52 40 28.8 0.59 18 251.1 26.13 14 41.56 23 52.8 1.18 37 29.7 0.47 22 254.1 20.20 15 41.99 18 50.8 1.94 41 31.0 0.61 23 232.5 16.99 16 42.17 19 48.1 1.77 44 30.5 0.49 17 227.4 18.92 17 42.56 23 50.2 1.84 37 30.0 0.57 16 209.5 19.90 18 42.64 19 47.9 1.31 50 33.1 0.51 20 247.4 21.12 19 42.66 24 51.0 1.35 36 25.7 0.60 17 223.6 18.21 20 42.73 17 51.2 1.33 48 32.7 0.56 19 244.1 18.37 Ave 39.63 20 48.8 1.47 39 29.5 0.51 18 222.8 18.77 +/- 2.81 2 1.9 0.27 5 1.9 0.07 2 24.2 3.44 Min 33.81 16 45.5 1.18 31 25.7 0.37 16 181.5 11.94 Max 42.73 24 52.8 2.08 50 33.1 0.61 23 273.3 27.10 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, 1680 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 : 386 with multiple volume contributions : 274 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 329 with assignment : 678 with unique assignment : 446 with multiple assignment : 232 with reference assignment : 589 with identical reference assignment : 402 with compatible reference assignment : 179 with incompatible reference assignment : 5 with additional reference assignment : 3 with additional assignment : 92 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 2.6 HN ALA 55 3.0 HA TYR 59 3.9 HN LYS+ 77 2.6 HN GLU- 85 7.9 HN ARG+ 94 3.0 HN ALA 96 7.0 HN GLY 97 3.1 HN TYR 101 5.0 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 734 with multiple volume contributions : 431 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 491 with assignment : 1308 with unique assignment : 864 with multiple assignment : 444 with reference assignment : 1125 with identical reference assignment : 769 with compatible reference assignment : 336 with incompatible reference assignment : 18 with additional reference assignment : 2 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 4.6 HG3 PRO 46 2.6 HB3 ARG+ 78 2.6 HG2 GLU- 93 5.0 HA ALA 96 2.8 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 56 with multiple volume contributions : 60 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 105 with assignment : 122 with unique assignment : 65 with multiple assignment : 57 with reference assignment : 92 with identical reference assignment : 51 with compatible reference assignment : 36 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1332 of 4116 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.72E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2467 of 4116 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.61E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 317 of 4116 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.34E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4116 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1287 of 3972 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.25E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 559 upper limits added, 0/3 at lower/upper bound, average 4.11 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 559 upper limits, 833 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 240 42.9% 4.00-4.99 A: 285 51.0% 5.00-5.99 A: 29 5.2% 6.00- A: 0 0.0% All: 559 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2377 of 3972 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.76E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1030 upper limits added, 13/26 at lower/upper bound, average 4.09 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1030 upper limits, 1500 assignments. - candid: caltab Distance constraints: -2.99 A: 70 6.8% 3.00-3.99 A: 373 36.2% 4.00-4.99 A: 482 46.8% 5.00-5.99 A: 105 10.2% 6.00- A: 0 0.0% All: 1030 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 308 of 3972 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/11 at lower/upper bound, average 4.71 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 103 upper limits, 183 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 12 11.7% 4.00-4.99 A: 52 50.5% 5.00-5.99 A: 38 36.9% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 183 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 559 upper limits, 833 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1030 upper limits, 1500 assignments. - candid: distance unique 342 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 103 upper limits, 183 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 401 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 928 upper limits, 1534 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.5% 3.00-3.99 A: 271 29.2% 4.00-4.99 A: 498 53.7% 5.00-5.99 A: 136 14.7% 6.00- A: 0 0.0% All: 928 100.0% - 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, 928 upper limits, 1534 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 43926). Structure annealed in 17 s, f = 25.7698. Structure annealed in 17 s, f = 40.0257. Structure annealed in 17 s, f = 33.2997. Structure annealed in 17 s, f = 37.3256. Structure annealed in 17 s, f = 29.9223. Structure annealed in 17 s, f = 81.5067. Structure annealed in 17 s, f = 22.9354. Structure annealed in 17 s, f = 31.3030. Structure annealed in 17 s, f = 34.7709. Structure annealed in 17 s, f = 62.9621. Structure annealed in 17 s, f = 32.2397. Structure annealed in 17 s, f = 22.8109. Structure annealed in 17 s, f = 30.5027. Structure annealed in 17 s, f = 57.2702. Structure annealed in 16 s, f = 27.9555. Structure annealed in 17 s, f = 92.5873. Structure annealed in 17 s, f = 67.7302. Structure annealed in 17 s, f = 23.6351. Structure annealed in 17 s, f = 23.8965. Structure annealed in 17 s, f = 24.0563. Structure annealed in 17 s, f = 30.7786. Structure annealed in 17 s, f = 89.4471. Structure annealed in 17 s, f = 71.6450. Structure annealed in 17 s, f = 25.2321. Structure annealed in 17 s, f = 32.7005. Structure annealed in 16 s, f = 22.4898. Structure annealed in 17 s, f = 65.7319. Structure annealed in 17 s, f = 24.6335. Structure annealed in 17 s, f = 25.7839. Structure annealed in 17 s, f = 35.2302. Structure annealed in 17 s, f = 31.2595. Structure annealed in 17 s, f = 27.3634. Structure annealed in 17 s, f = 29.0240. Structure annealed in 17 s, f = 27.2666. Structure annealed in 17 s, f = 28.0644. Structure annealed in 17 s, f = 40.9989. Structure annealed in 17 s, f = 26.1631. Structure annealed in 17 s, f = 35.5532. Structure annealed in 17 s, f = 30.7802. Structure annealed in 17 s, f = 29.5720. Structure annealed in 17 s, f = 34.0742. Structure annealed in 17 s, f = 30.9841. Structure annealed in 17 s, f = 68.1278. Structure annealed in 17 s, f = 29.0023. Structure annealed in 17 s, f = 33.3459. Structure annealed in 17 s, f = 27.3422. Structure annealed in 17 s, f = 85.9947. Structure annealed in 17 s, f = 30.5434. Structure annealed in 17 s, f = 27.1483. Structure annealed in 17 s, f = 30.8316. Structure annealed in 17 s, f = 72.6104. Structure annealed in 17 s, f = 77.4732. Structure annealed in 17 s, f = 32.2543. Structure annealed in 17 s, f = 115.387. Structure annealed in 17 s, f = 36.9162. Structure annealed in 17 s, f = 21.7713. Structure annealed in 17 s, f = 33.8262. Structure annealed in 17 s, f = 29.6162. Structure annealed in 17 s, f = 26.7358. Structure annealed in 17 s, f = 34.8499. Structure annealed in 17 s, f = 28.4378. Structure annealed in 17 s, f = 25.9002. Structure annealed in 17 s, f = 32.5951. Structure annealed in 17 s, f = 25.6384. Structure annealed in 17 s, f = 24.4045. Structure annealed in 17 s, f = 66.1487. Structure annealed in 17 s, f = 23.6775. Structure annealed in 17 s, f = 27.7675. Structure annealed in 17 s, f = 31.5801. Structure annealed in 17 s, f = 77.8037. Structure annealed in 17 s, f = 43.1312. Structure annealed in 17 s, f = 36.1646. Structure annealed in 17 s, f = 30.6970. Structure annealed in 17 s, f = 27.3393. Structure annealed in 17 s, f = 62.5830. Structure annealed in 17 s, f = 26.9539. Structure annealed in 17 s, f = 32.6720. Structure annealed in 17 s, f = 27.7666. Structure annealed in 17 s, f = 27.3204. Structure annealed in 17 s, f = 39.1087. Structure annealed in 17 s, f = 22.7660. Structure annealed in 17 s, f = 34.8310. Structure annealed in 17 s, f = 35.2920. Structure annealed in 17 s, f = 20.9363. Structure annealed in 17 s, f = 28.8385. Structure annealed in 17 s, f = 32.1147. Structure annealed in 17 s, f = 28.6801. Structure annealed in 17 s, f = 31.3518. Structure annealed in 17 s, f = 57.4339. Structure annealed in 17 s, f = 29.5586. Structure annealed in 17 s, f = 24.7834. Structure annealed in 17 s, f = 73.5519. Structure annealed in 17 s, f = 25.3577. Structure annealed in 17 s, f = 33.4870. Structure annealed in 17 s, f = 22.6962. Structure annealed in 17 s, f = 28.7882. Structure annealed in 17 s, f = 24.1594. Structure annealed in 17 s, f = 20.2714. Structure annealed in 15 s, f = 39.7830. Structure annealed in 15 s, f = 31.0782. 100 structures finished in 152 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 20.27 47 35.8 0.76 16 20.9 0.39 12 156.3 13.81 2 20.94 47 35.2 0.71 28 23.4 0.43 10 142.0 12.26 3 21.77 46 36.1 0.80 28 23.7 0.46 9 138.0 16.17 4 22.49 53 38.5 0.79 24 23.9 0.41 9 135.6 14.18 5 22.70 47 37.3 0.76 26 23.6 0.58 15 180.1 15.72 6 22.77 51 37.3 0.95 22 22.6 0.40 10 136.7 14.82 7 22.81 52 39.0 0.99 20 22.4 0.39 8 124.2 14.13 8 22.94 55 38.1 0.80 29 23.7 0.52 7 141.9 14.85 9 23.64 47 38.9 0.82 26 21.8 0.41 13 149.0 10.86 10 23.68 51 37.8 0.92 25 24.6 0.55 7 136.1 15.63 11 23.90 54 40.4 0.72 21 24.6 0.43 12 162.7 14.09 12 24.06 54 39.0 0.75 23 25.3 0.45 9 143.8 18.44 13 24.16 52 40.0 0.93 21 22.5 0.44 10 128.4 12.63 14 24.40 44 39.1 1.28 17 21.9 0.38 11 147.5 15.97 15 24.63 53 39.3 0.91 24 25.8 0.45 12 166.9 13.36 16 24.78 50 38.0 0.73 35 26.9 0.58 8 127.6 17.15 17 25.23 49 36.6 0.96 32 27.2 0.47 14 182.1 15.88 18 25.36 54 37.0 0.76 34 26.9 0.54 11 165.9 16.32 19 25.64 58 40.1 1.04 30 25.4 0.63 10 151.8 15.67 20 25.77 50 37.4 1.36 27 24.7 0.40 12 163.8 17.09 Ave 23.60 51 38.0 0.89 25 24.1 0.47 10 149.0 14.95 +/- 1.48 3 1.4 0.17 5 1.8 0.07 2 16.4 1.78 Min 20.27 44 35.2 0.71 16 20.9 0.38 7 124.2 10.86 Max 25.77 58 40.4 1.36 35 27.2 0.63 15 182.1 18.44 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, 928 upper limits, 1534 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 : 430 with multiple volume contributions : 230 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 327 with assignment : 680 with unique assignment : 488 with multiple assignment : 192 with reference assignment : 589 with identical reference assignment : 432 with compatible reference assignment : 147 with incompatible reference assignment : 8 with additional reference assignment : 2 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 3.4 HN ALA 55 2.9 HA TYR 59 4.2 HN GLU- 85 6.9 HN ARG+ 94 3.0 HN ALA 96 6.9 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 : 793 with multiple volume contributions : 372 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 491 with assignment : 1308 with unique assignment : 917 with multiple assignment : 391 with reference assignment : 1125 with identical reference assignment : 797 with compatible reference assignment : 299 with incompatible reference assignment : 27 with additional reference assignment : 2 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 2.8 HB3 ARG+ 78 2.9 HG2 GLU- 93 6.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 62 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 71 with multiple assignment : 50 with reference assignment : 92 with identical reference assignment : 55 with compatible reference assignment : 30 with incompatible reference assignment : 7 with additional reference assignment : 0 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1262 of 3919 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2359 of 3919 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, 298 of 3919 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.28E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3919 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1230 of 3818 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 558 upper limits added, 0/6 at lower/upper bound, average 4.27 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 558 upper limits, 775 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 54.1% 5.00-5.99 A: 61 10.9% 6.00- A: 0 0.0% All: 558 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2291 of 3818 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.92E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1025 upper limits added, 11/47 at lower/upper bound, average 4.25 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1025 upper limits, 1409 assignments. - candid: caltab Distance constraints: -2.99 A: 50 4.9% 3.00-3.99 A: 309 30.1% 4.00-4.99 A: 498 48.6% 5.00-5.99 A: 168 16.4% 6.00- A: 0 0.0% All: 1025 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 297 of 3818 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.51E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/1 at lower/upper bound, average 4.58 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 103 upper limits, 172 assignments. - candid: caltab Distance constraints: -2.99 A: 3 2.9% 3.00-3.99 A: 14 13.6% 4.00-4.99 A: 58 56.3% 5.00-5.99 A: 28 27.2% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 172 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 558 upper limits, 775 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1025 upper limits, 1409 assignments. - candid: distance unique 365 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 103 upper limits, 172 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 430 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 870 upper limits, 1313 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.6% 3.00-3.99 A: 200 23.0% 4.00-4.99 A: 471 54.1% 5.00-5.99 A: 185 21.3% 6.00- A: 0 0.0% All: 870 100.0% - 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, 870 upper limits, 1313 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 43926). Structure annealed in 16 s, f = 13.0215. Structure annealed in 16 s, f = 18.6299. Structure annealed in 16 s, f = 12.3594. Structure annealed in 16 s, f = 13.6620. Structure annealed in 16 s, f = 146.300. Structure annealed in 16 s, f = 16.3908. Structure annealed in 16 s, f = 65.0335. Structure annealed in 16 s, f = 13.6513. Structure annealed in 16 s, f = 11.6692. Structure annealed in 16 s, f = 15.5221. Structure annealed in 16 s, f = 67.3709. Structure annealed in 16 s, f = 19.0147. Structure annealed in 16 s, f = 19.4535. Structure annealed in 16 s, f = 13.4814. Structure annealed in 16 s, f = 24.0345. Structure annealed in 16 s, f = 61.6980. Structure annealed in 16 s, f = 52.9871. Structure annealed in 16 s, f = 15.6301. Structure annealed in 16 s, f = 18.8120. Structure annealed in 16 s, f = 19.9785. Structure annealed in 16 s, f = 94.4365. Structure annealed in 16 s, f = 13.2869. Structure annealed in 16 s, f = 14.2498. Structure annealed in 16 s, f = 14.2819. Structure annealed in 16 s, f = 17.2814. Structure annealed in 16 s, f = 24.3016. Structure annealed in 16 s, f = 16.2736. Structure annealed in 16 s, f = 17.6165. Structure annealed in 16 s, f = 15.6948. Structure annealed in 16 s, f = 14.0733. Structure annealed in 16 s, f = 15.8856. Structure annealed in 16 s, f = 19.1522. Structure annealed in 16 s, f = 19.6818. Structure annealed in 16 s, f = 23.7059. Structure annealed in 16 s, f = 13.1620. Structure annealed in 16 s, f = 23.7360. Structure annealed in 16 s, f = 20.0613. Structure annealed in 16 s, f = 18.1035. Structure annealed in 16 s, f = 13.9911. Structure annealed in 16 s, f = 22.5964. Structure annealed in 16 s, f = 30.4621. Structure annealed in 16 s, f = 15.7814. Structure annealed in 16 s, f = 12.0609. Structure annealed in 16 s, f = 13.2539. Structure annealed in 16 s, f = 13.7644. Structure annealed in 16 s, f = 53.6247. Structure annealed in 16 s, f = 17.0741. Structure annealed in 16 s, f = 21.2235. Structure annealed in 16 s, f = 11.3705. Structure annealed in 16 s, f = 13.6169. Structure annealed in 16 s, f = 67.9857. Structure annealed in 16 s, f = 12.1840. Structure annealed in 16 s, f = 15.8801. Structure annealed in 16 s, f = 11.6594. Structure annealed in 16 s, f = 18.7370. Structure annealed in 16 s, f = 16.4393. Structure annealed in 16 s, f = 18.2644. Structure annealed in 16 s, f = 50.1119. Structure annealed in 16 s, f = 13.2258. Structure annealed in 16 s, f = 18.4223. Structure annealed in 16 s, f = 16.4046. Structure annealed in 16 s, f = 107.130. Structure annealed in 15 s, f = 13.5231. Structure annealed in 16 s, f = 15.3069. Structure annealed in 16 s, f = 14.0390. Structure annealed in 16 s, f = 18.9461. Structure annealed in 16 s, f = 13.4008. Structure annealed in 16 s, f = 14.3579. Structure annealed in 16 s, f = 15.3450. Structure annealed in 16 s, f = 16.5432. Structure annealed in 16 s, f = 69.3265. Structure annealed in 16 s, f = 13.4359. Structure annealed in 16 s, f = 19.3137. Structure annealed in 16 s, f = 22.9487. Structure annealed in 16 s, f = 14.5491. Structure annealed in 16 s, f = 17.9504. Structure annealed in 16 s, f = 12.4566. Structure annealed in 16 s, f = 27.2442. Structure annealed in 16 s, f = 12.7271. Structure annealed in 16 s, f = 11.9980. Structure annealed in 16 s, f = 18.1451. Structure annealed in 16 s, f = 15.9866. Structure annealed in 16 s, f = 14.5083. Structure annealed in 16 s, f = 15.4081. Structure annealed in 16 s, f = 50.3018. Structure annealed in 16 s, f = 67.9058. Structure annealed in 16 s, f = 14.6531. Structure annealed in 16 s, f = 17.3953. Structure annealed in 16 s, f = 15.6193. Structure annealed in 16 s, f = 23.1046. Structure annealed in 16 s, f = 13.8313. Structure annealed in 16 s, f = 26.2211. Structure annealed in 16 s, f = 13.9617. Structure annealed in 16 s, f = 17.3240. Structure annealed in 16 s, f = 15.1395. Structure annealed in 16 s, f = 10.6944. Structure annealed in 16 s, f = 16.3639. Structure annealed in 16 s, f = 15.1615. Structure annealed in 16 s, f = 15.3788. Structure annealed in 16 s, f = 13.1798. 100 structures finished in 144 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 10.69 75 21.3 0.61 12 14.8 0.34 7 109.7 10.10 2 11.37 74 21.7 0.64 10 16.5 0.31 10 129.6 12.01 3 11.66 84 23.0 0.59 10 16.6 0.34 6 100.4 12.02 4 11.67 81 23.2 0.62 8 15.7 0.33 8 106.2 10.37 5 12.00 83 23.1 0.59 11 16.2 0.34 9 108.2 14.31 6 12.06 80 22.8 0.60 14 17.5 0.41 6 108.1 10.74 7 12.18 84 23.0 0.57 13 16.8 0.39 8 119.1 12.19 8 12.36 76 23.0 0.60 17 16.9 0.42 6 104.4 10.27 9 12.46 87 24.1 0.71 11 17.0 0.30 7 106.8 12.46 10 12.72 76 22.4 0.63 14 17.7 0.47 9 116.9 13.88 11 13.02 76 22.0 0.54 18 17.4 0.47 9 124.4 14.27 12 13.16 85 23.9 0.55 16 17.5 0.36 10 141.0 15.51 13 13.18 85 24.6 0.71 13 17.4 0.38 6 100.9 13.90 14 13.23 84 23.9 0.63 16 19.1 0.35 8 109.0 9.41 15 13.25 86 25.2 0.56 14 18.8 0.32 7 104.0 13.60 16 13.26 86 25.5 0.67 13 18.2 0.39 7 108.1 9.80 17 13.40 82 24.7 0.62 15 17.9 0.37 8 104.3 12.07 18 13.44 84 24.9 0.58 14 17.7 0.58 8 107.5 9.67 19 13.48 80 23.8 1.11 13 16.9 0.56 8 124.2 12.06 20 13.52 73 23.2 0.63 18 18.4 0.38 8 122.9 13.71 Ave 12.61 81 23.5 0.64 14 17.3 0.39 8 112.8 12.12 +/- 0.80 4 1.1 0.12 3 1.0 0.07 1 10.5 1.78 Min 10.69 73 21.3 0.54 8 14.8 0.30 6 100.4 9.41 Max 13.52 87 25.5 1.11 18 19.1 0.58 10 141.0 15.51 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, 870 upper limits, 1313 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 : 464 with multiple volume contributions : 196 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 329 with assignment : 678 with unique assignment : 513 with multiple assignment : 165 with reference assignment : 589 with identical reference assignment : 455 with compatible reference assignment : 122 with incompatible reference assignment : 9 with additional reference assignment : 3 with additional assignment : 92 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN ALA 55 2.9 HA TYR 59 3.8 HN LYS+ 67 2.8 HN GLU- 85 7.9 HN ALA 92 2.7 HN ARG+ 94 2.9 HN ALA 96 6.9 HN GLY 97 3.0 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 : 848 with multiple volume contributions : 317 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 494 with assignment : 1305 with unique assignment : 963 with multiple assignment : 342 with reference assignment : 1125 with identical reference assignment : 832 with compatible reference assignment : 262 with incompatible reference assignment : 28 with additional reference assignment : 3 with additional assignment : 183 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.8 HB3 ARG+ 78 2.8 HB3 LEU 82 2.5 HG2 GLU- 93 5.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 75 with multiple volume contributions : 41 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 82 with multiple assignment : 38 with reference assignment : 92 with identical reference assignment : 62 with compatible reference assignment : 22 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1219 of 3766 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.26E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2272 of 3766 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.82E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 275 of 3766 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.38E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3766 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1193 of 3692 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.42E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 564 upper limits added, 0/34 at lower/upper bound, average 4.58 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 564 upper limits, 744 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 56.7% 5.00-5.99 A: 156 27.7% 6.00- A: 0 0.0% All: 564 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2229 of 3692 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.10E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1025 upper limits added, 1/206 at lower/upper bound, average 4.72 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1025 upper limits, 1347 assignments. - candid: caltab Distance constraints: -2.99 A: 17 1.7% 3.00-3.99 A: 159 15.5% 4.00-4.99 A: 414 40.4% 5.00-5.99 A: 435 42.4% 6.00- A: 0 0.0% All: 1025 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 270 of 3692 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" 101 upper limits added, 0/14 at lower/upper bound, average 4.81 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 101 upper limits, 143 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 10 9.9% 4.00-4.99 A: 46 45.5% 5.00-5.99 A: 44 43.6% 6.00- A: 0 0.0% All: 101 100.0% - candid: distance delete 143 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 564 upper limits, 744 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1025 upper limits, 1347 assignments. - candid: distance unique 389 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 101 upper limits, 143 assignments. - candid: distance unique 25 duplicate distance constraints deleted. - candid: distance multiple 479 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 797 upper limits, 1130 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 75 9.4% 4.00-4.99 A: 324 40.7% 5.00-5.99 A: 392 49.2% 6.00- A: 0 0.0% All: 797 100.0% - 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, 797 upper limits, 1130 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 43926). Structure annealed in 15 s, f = 62.9367. Structure annealed in 15 s, f = 4.82807. Structure annealed in 15 s, f = 3.34619. Structure annealed in 15 s, f = 4.77264. Structure annealed in 15 s, f = 32.6325. Structure annealed in 15 s, f = 5.10881. Structure annealed in 15 s, f = 34.8974. Structure annealed in 15 s, f = 9.16073. Structure annealed in 15 s, f = 4.10071. Structure annealed in 15 s, f = 13.4910. Structure annealed in 15 s, f = 5.93170. Structure annealed in 15 s, f = 5.87474. Structure annealed in 15 s, f = 4.97421. Structure annealed in 15 s, f = 4.47979. Structure annealed in 15 s, f = 3.77341. Structure annealed in 15 s, f = 4.36405. Structure annealed in 15 s, f = 4.05710. Structure annealed in 15 s, f = 6.26066. Structure annealed in 15 s, f = 7.22953. Structure annealed in 15 s, f = 29.7532. Structure annealed in 15 s, f = 3.95268. Structure annealed in 15 s, f = 8.07307. Structure annealed in 15 s, f = 5.46608. Structure annealed in 15 s, f = 5.84079. Structure annealed in 15 s, f = 7.77753. Structure annealed in 15 s, f = 6.78841. Structure annealed in 15 s, f = 8.70179. Structure annealed in 15 s, f = 5.11565. Structure annealed in 15 s, f = 9.56277. Structure annealed in 15 s, f = 4.73928. Structure annealed in 15 s, f = 6.58073. Structure annealed in 15 s, f = 38.1137. Structure annealed in 15 s, f = 5.58720. Structure annealed in 15 s, f = 3.97871. Structure annealed in 15 s, f = 5.13476. Structure annealed in 15 s, f = 5.18385. Structure annealed in 15 s, f = 8.95827. Structure annealed in 15 s, f = 4.63351. Structure annealed in 15 s, f = 42.4823. Structure annealed in 15 s, f = 7.15879. Structure annealed in 15 s, f = 65.9976. Structure annealed in 15 s, f = 5.39650. Structure annealed in 15 s, f = 4.74973. Structure annealed in 15 s, f = 3.49195. Structure annealed in 15 s, f = 28.1193. Structure annealed in 15 s, f = 4.71882. Structure annealed in 15 s, f = 3.93264. Structure annealed in 15 s, f = 5.30082. Structure annealed in 15 s, f = 6.88017. Structure annealed in 15 s, f = 6.14280. Structure annealed in 15 s, f = 5.05709. Structure annealed in 15 s, f = 4.37051. Structure annealed in 15 s, f = 5.74283. Structure annealed in 15 s, f = 7.06018. Structure annealed in 15 s, f = 5.82502. Structure annealed in 15 s, f = 4.34597. Structure annealed in 15 s, f = 41.4809. Structure annealed in 15 s, f = 5.04548. Structure annealed in 15 s, f = 33.1330. Structure annealed in 15 s, f = 8.29632. Structure annealed in 15 s, f = 52.9690. Structure annealed in 15 s, f = 3.81115. Structure annealed in 15 s, f = 4.59319. Structure annealed in 15 s, f = 4.39748. Structure annealed in 15 s, f = 4.79162. Structure annealed in 15 s, f = 4.77895. Structure annealed in 15 s, f = 4.47630. Structure annealed in 15 s, f = 6.59209. Structure annealed in 15 s, f = 3.41306. Structure annealed in 15 s, f = 5.17701. Structure annealed in 15 s, f = 5.22013. Structure annealed in 15 s, f = 3.36226. Structure annealed in 15 s, f = 8.92012. Structure annealed in 15 s, f = 4.75901. Structure annealed in 15 s, f = 3.65971. Structure annealed in 15 s, f = 3.97351. Structure annealed in 15 s, f = 11.8643. Structure annealed in 15 s, f = 5.68116. Structure annealed in 15 s, f = 6.14952. Structure annealed in 15 s, f = 6.24771. Structure annealed in 15 s, f = 5.69178. Structure annealed in 15 s, f = 75.5044. Structure annealed in 15 s, f = 5.74087. Structure annealed in 15 s, f = 4.96998. Structure annealed in 15 s, f = 5.27598. Structure annealed in 15 s, f = 4.32479. Structure annealed in 15 s, f = 4.91799. Structure annealed in 15 s, f = 4.11071. Structure annealed in 15 s, f = 3.98075. Structure annealed in 15 s, f = 7.53548. Structure annealed in 15 s, f = 3.73854. Structure annealed in 15 s, f = 82.2289. Structure annealed in 15 s, f = 4.57043. Structure annealed in 15 s, f = 3.99986. Structure annealed in 15 s, f = 4.43352. Structure annealed in 15 s, f = 9.16271. Structure annealed in 15 s, f = 35.9809. Structure annealed in 15 s, f = 4.59014. Structure annealed in 13 s, f = 4.62661. Structure annealed in 13 s, f = 9.06895. 100 structures finished in 135 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 3.35 26 7.5 0.60 2 7.4 0.24 2 55.7 7.17 2 3.36 30 7.6 0.42 2 7.8 0.21 4 67.4 9.08 3 3.41 30 8.6 0.42 3 6.8 0.29 4 70.1 11.23 4 3.49 31 7.6 0.44 4 8.9 0.26 3 63.3 9.39 5 3.66 23 7.6 0.49 2 8.1 0.22 4 74.9 8.47 6 3.74 27 8.2 0.51 3 8.0 0.22 5 81.4 9.15 7 3.77 31 8.5 0.60 0 8.5 0.18 2 67.7 8.46 8 3.81 33 8.4 0.42 1 9.2 0.20 4 64.5 9.65 9 3.93 35 8.9 0.45 1 8.9 0.26 5 66.7 7.27 10 3.95 30 7.5 0.36 7 10.0 0.26 2 63.8 9.74 11 3.97 32 8.6 0.60 1 8.6 0.27 5 72.1 7.81 12 3.98 30 8.1 0.60 3 8.8 0.33 2 53.2 8.01 13 3.98 36 9.1 0.49 3 8.5 0.28 3 72.9 8.34 14 4.00 32 9.1 0.60 1 8.2 0.21 4 79.6 6.02 15 4.06 31 8.8 0.47 2 9.8 0.21 4 70.4 7.62 16 4.10 34 8.4 0.51 2 9.0 0.33 4 65.0 10.09 17 4.11 32 8.1 0.60 4 8.6 0.23 6 91.4 8.80 18 4.32 32 8.3 0.47 3 10.3 0.21 5 74.5 8.04 19 4.35 36 8.8 0.55 4 9.7 0.25 3 78.5 9.11 20 4.35 31 8.5 0.60 3 9.4 0.26 5 80.0 9.85 Ave 3.89 31 8.3 0.51 3 8.7 0.25 4 70.7 8.67 +/- 0.30 3 0.5 0.08 1 0.9 0.04 1 8.8 1.17 Min 3.35 23 7.5 0.36 0 6.8 0.18 2 53.2 6.02 Max 4.35 36 9.1 0.60 7 10.3 0.33 6 91.4 11.23 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, 797 upper limits, 1130 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 : 648 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 1007 without assignment : 348 with assignment : 659 with unique assignment : 659 with multiple assignment : 0 with reference assignment : 589 with identical reference assignment : 552 with compatible reference assignment : 0 with incompatible reference assignment : 30 with additional reference assignment : 7 with additional assignment : 77 Atoms with eliminated volume contribution > 2.5: HN PHE 41 2.8 HA TYR 59 2.7 HN GLU- 85 8.0 HN ARG+ 94 2.6 HN ALA 96 4.8 HN MET 98 2.9 HN TYR 101 4.2 Peaks: selected : 1799 with diagonal assignment : 211 without assignment possibility : 423 with one assignment possibility : 84 with multiple assignment possibilities : 1081 with given assignment possibilities : 0 with unique volume contribution : 1153 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 1799 without assignment : 510 with assignment : 1289 with unique assignment : 1289 with multiple assignment : 0 with reference assignment : 1125 with identical reference assignment : 1047 with compatible reference assignment : 0 with incompatible reference assignment : 72 with additional reference assignment : 6 with additional assignment : 170 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 2.9 HB3 ARG+ 78 2.7 HB2 LEU 82 3.0 HG2 GLU- 93 5.8 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 114 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 227 without assignment : 110 with assignment : 117 with unique assignment : 117 with multiple assignment : 0 with reference assignment : 92 with identical reference assignment : 79 with compatible reference assignment : 0 with incompatible reference assignment : 12 with additional reference assignment : 1 with additional assignment : 26 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 2.9 - 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 5.11E+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 5.55E+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 8.92E+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, 623 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 2.90E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 542 upper limits added, 0/58 at lower/upper bound, average 4.68 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 542 upper limits, 542 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 63 11.6% 4.00-4.99 A: 304 56.1% 5.00-5.99 A: 175 32.3% 6.00- A: 0 0.0% All: 542 100.0% - 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, 1218 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 2.46E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1007 upper limits added, 1/255 at lower/upper bound, average 4.80 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1007 upper limits, 1007 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.4% 3.00-3.99 A: 139 13.8% 4.00-4.99 A: 373 37.0% 5.00-5.99 A: 481 47.8% 6.00- A: 0 0.0% All: 1007 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, 108 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 2.55E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 95 upper limits added, 0/23 at lower/upper bound, average 4.92 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 95 upper limits, 95 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 9 9.5% 4.00-4.99 A: 33 34.7% 5.00-5.99 A: 52 54.7% 6.00- A: 0 0.0% All: 95 100.0% - candid: distance delete 95 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 542 upper limits, 542 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1007 upper limits, 1007 assignments. - candid: distance unique 480 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 95 upper limits, 95 assignments. - candid: distance unique 42 duplicate distance constraints deleted. - candid: distance multiple 423 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 699 upper limits, 699 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 60 8.6% 4.00-4.99 A: 260 37.2% 5.00-5.99 A: 374 53.5% 6.00- A: 0 0.0% All: 699 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 699 upper limits, 699 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43926). Structure annealed in 13 s, f = 2.09356. Structure annealed in 13 s, f = 4.50509. Structure annealed in 13 s, f = 3.91735. Structure annealed in 13 s, f = 3.57197. Structure annealed in 13 s, f = 4.06026. Structure annealed in 13 s, f = 3.02531. Structure annealed in 13 s, f = 7.17233. Structure annealed in 13 s, f = 7.28274. Structure annealed in 13 s, f = 3.35412. Structure annealed in 13 s, f = 3.48257. Structure annealed in 13 s, f = 3.34340. Structure annealed in 13 s, f = 6.55389. Structure annealed in 13 s, f = 4.88367. Structure annealed in 13 s, f = 4.42824. Structure annealed in 13 s, f = 5.72953. Structure annealed in 13 s, f = 4.19213. Structure annealed in 13 s, f = 2.77885. Structure annealed in 13 s, f = 2.98308. Structure annealed in 13 s, f = 4.10703. Structure annealed in 13 s, f = 4.07480. Structure annealed in 13 s, f = 6.36269. Structure annealed in 13 s, f = 4.91310. Structure annealed in 13 s, f = 3.07900. Structure annealed in 13 s, f = 3.64813. Structure annealed in 13 s, f = 8.52422. Structure annealed in 13 s, f = 3.11833. Structure annealed in 13 s, f = 4.56011. Structure annealed in 13 s, f = 3.59751. Structure annealed in 13 s, f = 3.27882. Structure annealed in 13 s, f = 6.80071. Structure annealed in 13 s, f = 40.7428. Structure annealed in 13 s, f = 3.79402. Structure annealed in 13 s, f = 3.85851. Structure annealed in 13 s, f = 3.80124. Structure annealed in 13 s, f = 7.64011. Structure annealed in 13 s, f = 4.88425. Structure annealed in 13 s, f = 8.06270. Structure annealed in 13 s, f = 6.87611. Structure annealed in 13 s, f = 10.5596. Structure annealed in 13 s, f = 2.79541. Structure annealed in 13 s, f = 3.49788. Structure annealed in 13 s, f = 3.65719. Structure annealed in 13 s, f = 3.41249. Structure annealed in 13 s, f = 4.80002. Structure annealed in 13 s, f = 4.08581. Structure annealed in 13 s, f = 3.30365. Structure annealed in 13 s, f = 2.98017. Structure annealed in 13 s, f = 4.90456. Structure annealed in 13 s, f = 4.10483. Structure annealed in 13 s, f = 4.89350. Structure annealed in 13 s, f = 2.58566. Structure annealed in 13 s, f = 3.53305. Structure annealed in 13 s, f = 2.88007. Structure annealed in 13 s, f = 4.64143. Structure annealed in 13 s, f = 11.1270. Structure annealed in 13 s, f = 3.25027. Structure annealed in 13 s, f = 9.16260. Structure annealed in 13 s, f = 2.84500. Structure annealed in 13 s, f = 6.57594. Structure annealed in 13 s, f = 5.41907. Structure annealed in 13 s, f = 2.83113. Structure annealed in 13 s, f = 3.98538. Structure annealed in 13 s, f = 3.88164. Structure annealed in 13 s, f = 2.59316. Structure annealed in 13 s, f = 9.99939. Structure annealed in 13 s, f = 26.3788. Structure annealed in 13 s, f = 4.07494. Structure annealed in 13 s, f = 3.07122. Structure annealed in 13 s, f = 7.01522. Structure annealed in 13 s, f = 4.34731. Structure annealed in 13 s, f = 2.64283. Structure annealed in 13 s, f = 3.11821. Structure annealed in 13 s, f = 4.05833. Structure annealed in 13 s, f = 4.22010. Structure annealed in 13 s, f = 3.60699. Structure annealed in 13 s, f = 6.54033. Structure annealed in 13 s, f = 4.13501. Structure annealed in 13 s, f = 4.28426. Structure annealed in 13 s, f = 4.43613. Structure annealed in 13 s, f = 6.21086. Structure annealed in 13 s, f = 3.70054. Structure annealed in 13 s, f = 3.16935. Structure annealed in 13 s, f = 4.40688. Structure annealed in 13 s, f = 5.24690. Structure annealed in 13 s, f = 3.53731. Structure annealed in 13 s, f = 3.63044. Structure annealed in 13 s, f = 4.48002. Structure annealed in 13 s, f = 6.73941. Structure annealed in 13 s, f = 3.05564. Structure annealed in 13 s, f = 17.5611. Structure annealed in 13 s, f = 4.08992. Structure annealed in 13 s, f = 4.14941. Structure annealed in 13 s, f = 4.03003. Structure annealed in 13 s, f = 37.9867. Structure annealed in 13 s, f = 20.5773. Structure annealed in 13 s, f = 7.40472. Structure annealed in 12 s, f = 3.99583. Structure annealed in 12 s, f = 3.19292. Structure annealed in 13 s, f = 5.57976. Structure annealed in 13 s, f = 8.78570. 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 2.09 19 5.6 0.59 0 5.1 0.16 3 61.6 6.45 2 2.59 19 5.9 0.61 1 4.9 0.21 5 75.7 7.22 3 2.59 20 6.0 0.54 1 5.5 0.20 3 73.7 7.21 4 2.64 22 6.7 0.55 1 5.9 0.21 3 64.4 7.78 5 2.78 30 7.5 0.60 1 5.4 0.21 4 71.7 6.49 6 2.80 17 5.6 0.57 1 6.1 0.21 5 83.2 7.55 7 2.83 25 6.9 0.56 0 5.7 0.18 3 73.3 6.68 8 2.84 29 6.9 0.61 1 6.4 0.22 3 70.7 9.42 9 2.88 20 6.1 0.54 1 6.7 0.24 4 78.5 7.14 10 2.98 19 6.6 0.61 2 6.0 0.47 2 73.5 6.17 11 2.98 27 7.0 0.62 1 6.5 0.21 3 71.6 7.37 12 3.03 22 6.8 0.64 1 6.5 0.22 2 71.1 6.37 13 3.06 25 6.7 0.60 1 6.4 0.20 4 78.2 6.74 14 3.07 29 7.2 0.56 1 6.2 0.29 5 73.6 6.36 15 3.08 21 6.2 0.60 2 6.4 0.25 3 67.9 7.77 16 3.12 23 7.0 0.61 2 6.5 0.23 3 71.4 7.24 17 3.12 25 6.9 0.63 0 6.4 0.19 6 85.7 8.67 18 3.17 26 7.2 0.61 0 6.3 0.19 3 67.7 8.05 19 3.19 20 6.6 0.57 1 6.7 0.25 3 60.6 7.54 20 3.25 24 7.6 0.56 1 6.8 0.23 3 69.8 7.39 Ave 2.90 23 6.6 0.59 1 6.1 0.23 4 72.2 7.28 +/- 0.27 4 0.6 0.03 1 0.5 0.06 1 6.2 0.80 Min 2.09 17 5.6 0.54 0 4.9 0.16 2 60.6 6.17 Max 3.25 30 7.6 0.64 2 6.8 0.47 6 85.7 9.42 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 00:57:30