15-Dec-2003 15:05:43 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 "celeg.seq" read, 120 residues. cyana> cyana> cyana> - CANDID: candid peaks=n15no_ed,c13no_ed,c13noar_ed prot=celeg_final calculation= ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_ed,c13no_ed,c13noar_ed prot=celeg_final ------------------------------------------------------------ Peak list : n15no_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - peakcheck: read peaks n15no_ed Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CB THR 2 28.278 64.700 75.700 CG2 THR 2 63.223 17.500 25.700 CG1 VAL 4 62.899 15.300 26.200 CG2 VAL 4 61.605 15.300 26.200 CG2 ILE 9 59.340 11.300 27.000 CD1 ILE 9 53.839 8.000 18.000 CB THR 10 29.896 64.700 75.700 CB THR 11 30.866 64.700 75.700 CG2 THR 11 62.575 17.500 25.700 CB ALA 13 62.252 14.500 24.200 CB THR 14 29.572 64.700 75.700 CG2 THR 14 63.223 17.500 25.700 CB ALA 24 60.310 14.500 24.200 N GLY 25 131.974 99.100 120.100 CB SER 27 23.748 58.300 70.000 CG LYS+ 32 26.711 20.900 26.440 CA VAL 38 22.777 52.000 69.900 CG1 VAL 38 63.223 15.300 26.200 CG2 VAL 38 62.899 15.300 26.200 CB THR 41 28.602 64.700 75.700 CG2 THR 41 60.311 17.500 25.700 CB THR 42 29.572 64.700 75.700 CG2 THR 42 63.546 17.500 25.700 CA VAL 43 25.042 52.000 69.900 CG1 VAL 43 63.870 15.300 26.200 CG2 VAL 43 61.281 15.300 26.200 CB SER 45 23.101 58.300 70.000 CG2 ILE 48 59.987 11.300 27.000 CD1 ILE 48 52.221 8.000 18.000 CD2 LEU 57 63.223 18.400 28.700 CD2 LEU 61 63.870 18.400 28.700 CB THR 62 29.572 64.700 75.700 CG2 THR 62 63.223 17.500 25.700 CB ALA 65 60.958 14.500 24.200 CB SER 67 24.395 58.300 70.000 CD2 LEU 68 62.575 18.400 28.700 QD1 LEU 71 1.756 -1.030 1.310 CA VAL 73 22.777 52.000 69.900 CG1 VAL 73 63.870 15.300 26.200 CG2 ILE 79 59.016 11.300 27.000 CD1 ILE 79 53.839 8.000 18.000 CB ALA 81 63.546 14.500 24.200 CG1 VAL 82 62.575 15.300 26.200 CG1 VAL 84 63.546 15.300 26.200 CG2 VAL 84 60.634 15.300 26.200 CB THR 85 28.278 64.700 75.700 CG2 THR 85 63.546 17.500 25.700 CG1 VAL 97 62.575 15.300 26.200 QB MET 102 2.632 1.200 2.570 CB THR 106 28.278 64.700 75.700 CG2 THR 106 63.223 17.500 25.700 CB ALA 116 60.634 14.500 24.200 52 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - peakcheck: read peaks c13no_ed Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - peakcheck: read peaks c13noar_ed Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq celeg.seq Sequence file "celeg.seq" read, 120 residues. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4531 peaks set. - candid:loadlists: peaks select none 0 of 4531 peaks, 0 of 4531 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4531 peaks deleted. - candid:loadlists: peaks select "! *, *" 4531 of 4531 peaks, 4531 of 4531 assignments selected. - candid: peaks select " ** list=1" 1739 of 4531 peaks, 5751 of 13878 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.26E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1446 upper limits added, 6/7 at lower/upper bound, average 4.01 A. - candid: write upl n15no_ed-cycle1.upl Distance constraint file "n15no_ed-cycle1.upl" written, 1446 upper limits, 5436 assignments. - candid: caltab Distance constraints: -2.99 A: 124 8.6% 3.00-3.99 A: 589 40.7% 4.00-4.99 A: 600 41.5% 5.00-5.99 A: 133 9.2% 6.00- A: 0 0.0% All: 1446 100.0% - candid: peaks select " ** list=2" 2572 of 4531 peaks, 7428 of 13878 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 8.53E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 2125 upper limits added, 35/8 at lower/upper bound, average 3.73 A. - candid: write upl c13no_ed-cycle1.upl Distance constraint file "c13no_ed-cycle1.upl" written, 2125 upper limits, 6836 assignments. - candid: caltab Distance constraints: -2.99 A: 259 12.2% 3.00-3.99 A: 1143 53.8% 4.00-4.99 A: 678 31.9% 5.00-5.99 A: 45 2.1% 6.00- A: 0 0.0% All: 2125 100.0% - candid: peaks select " ** list=3" 220 of 4531 peaks, 699 of 13878 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 5.80E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 177 upper limits added, 11/0 at lower/upper bound, average 3.60 A. - candid: write upl c13noar_ed-cycle1.upl Distance constraint file "c13noar_ed-cycle1.upl" written, 177 upper limits, 652 assignments. - candid: caltab Distance constraints: -2.99 A: 26 14.7% 3.00-3.99 A: 108 61.0% 4.00-4.99 A: 42 23.7% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 177 100.0% - candid: distance delete 652 distance constraints deleted. - candid: read upl n15no_ed-cycle1.upl append Distance constraint file "n15no_ed-cycle1.upl" read, 1446 upper limits, 5436 assignments. - candid: read upl c13no_ed-cycle1.upl append Distance constraint file "c13no_ed-cycle1.upl" read, 2125 upper limits, 6836 assignments. - candid: distance unique 120 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle1.upl append Distance constraint file "c13noar_ed-cycle1.upl" read, 177 upper limits, 652 assignments. - candid: distance unique 6 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 716 of 3622 distance constraints, 2632 of 12666 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 716 constraints: 0 unchanged, 716 combined, 0 deleted. - candid: distance select "*, *" 3622 of 3622 distance constraints, 15480 of 15480 assignments selected. - candid: distance multiple 864 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2758 upper limits, 13090 assignments. - candid: caltab Distance constraints: -2.99 A: 210 7.6% 3.00-3.99 A: 1567 56.8% 4.00-4.99 A: 882 32.0% 5.00-5.99 A: 99 3.6% 6.00- A: 0 0.0% All: 2758 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 2758 upper limits, 13090 assignments. - CANDID:ANNEAL: read aco celeg.aco Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 68 s, f = 294.495. Structure annealed in 92 s, f = 624.460. Structure annealed in 92 s, f = 563.637. Structure annealed in 92 s, f = 556.410. Structure annealed in 90 s, f = 384.263. Structure annealed in 92 s, f = 666.780. Structure annealed in 91 s, f = 245.944. Structure annealed in 90 s, f = 265.991. Structure annealed in 89 s, f = 244.156. Structure annealed in 90 s, f = 402.957. Structure annealed in 91 s, f = 514.948. Structure annealed in 88 s, f = 429.042. Structure annealed in 88 s, f = 239.757. Structure annealed in 90 s, f = 678.993. Structure annealed in 91 s, f = 320.473. Structure annealed in 84 s, f = 340.669. Structure annealed in 87 s, f = 731.669. Structure annealed in 92 s, f = 437.223. Structure annealed in 92 s, f = 322.334. Structure annealed in 89 s, f = 336.985. Structure annealed in 90 s, f = 322.642. Structure annealed in 91 s, f = 693.263. Structure annealed in 91 s, f = 585.495. Structure annealed in 87 s, f = 262.913. Structure annealed in 78 s, f = 700.970. Structure annealed in 69 s, f = 674.988. Structure annealed in 83 s, f = 288.867. Structure annealed in 77 s, f = 350.611. Structure annealed in 85 s, f = 405.502. Structure annealed in 87 s, f = 369.940. Structure annealed in 88 s, f = 361.929. Structure annealed in 89 s, f = 298.067. Structure annealed in 91 s, f = 562.340. Structure annealed in 88 s, f = 245.498. Structure annealed in 91 s, f = 613.402. Structure annealed in 90 s, f = 303.190. Structure annealed in 90 s, f = 615.007. Structure annealed in 92 s, f = 654.785. Structure annealed in 91 s, f = 310.886. Structure annealed in 91 s, f = 581.978. Structure annealed in 93 s, f = 650.664. Structure annealed in 88 s, f = 315.033. Structure annealed in 89 s, f = 262.079. Structure annealed in 90 s, f = 412.548. Structure annealed in 90 s, f = 407.492. Structure annealed in 92 s, f = 456.159. Structure annealed in 92 s, f = 674.064. Structure annealed in 91 s, f = 318.514. Structure annealed in 92 s, f = 293.749. Structure annealed in 69 s, f = 471.336. Structure annealed in 73 s, f = 280.026. Structure annealed in 85 s, f = 514.033. Structure annealed in 72 s, f = 349.759. Structure annealed in 84 s, f = 335.947. Structure annealed in 88 s, f = 376.206. Structure annealed in 88 s, f = 337.993. Structure annealed in 90 s, f = 523.344. Structure annealed in 90 s, f = 358.210. Structure annealed in 88 s, f = 311.025. Structure annealed in 89 s, f = 401.920. Structure annealed in 92 s, f = 528.319. Structure annealed in 89 s, f = 346.909. Structure annealed in 89 s, f = 295.917. Structure annealed in 89 s, f = 294.788. Structure annealed in 89 s, f = 335.325. Structure annealed in 91 s, f = 328.038. Structure annealed in 91 s, f = 533.480. Structure annealed in 92 s, f = 756.831. Structure annealed in 90 s, f = 396.971. Structure annealed in 93 s, f = 516.879. Structure annealed in 91 s, f = 346.647. Structure annealed in 89 s, f = 336.993. Structure annealed in 91 s, f = 589.148. Structure annealed in 95 s, f = 752.903. Structure annealed in 67 s, f = 333.524. Structure annealed in 83 s, f = 306.440. Structure annealed in 84 s, f = 663.001. Structure annealed in 89 s, f = 521.894. Structure annealed in 89 s, f = 352.035. Structure annealed in 89 s, f = 397.704. Structure annealed in 89 s, f = 291.519. Structure annealed in 89 s, f = 270.943. Structure annealed in 91 s, f = 539.657. Structure annealed in 90 s, f = 391.887. Structure annealed in 89 s, f = 295.152. Structure annealed in 89 s, f = 278.693. Structure annealed in 89 s, f = 406.614. Structure annealed in 89 s, f = 342.496. Structure annealed in 90 s, f = 354.881. Structure annealed in 68 s, f = 396.438. Structure annealed in 89 s, f = 305.202. Structure annealed in 91 s, f = 452.835. Structure annealed in 92 s, f = 377.380. Structure annealed in 89 s, f = 333.488. Structure annealed in 90 s, f = 341.510. Structure annealed in 88 s, f = 249.435. Structure annealed in 90 s, f = 260.286. Structure annealed in 91 s, f = 342.848. Structure annealed in 70 s, f = 289.671. Structure annealed in 66 s, f = 315.284. 100 structures finished in 426 s (4 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 1 239.76 13 246.9 3.21 139 81.7 0.70 36 578.6 37.53 2 244.16 16 256.5 3.12 123 78.1 0.87 55 832.5 27.19 3 245.50 11 244.9 2.92 150 87.1 0.65 47 732.2 34.55 4 245.94 14 253.0 2.80 119 82.5 0.71 47 715.1 36.33 5 249.43 17 241.5 2.84 131 84.9 0.79 55 794.1 42.24 6 260.29 13 253.5 3.07 159 90.1 0.75 50 787.2 46.25 7 262.08 17 259.7 2.92 147 92.2 0.77 46 673.9 35.33 8 262.91 15 272.9 2.67 132 87.7 0.81 42 664.9 35.82 9 265.99 15 258.6 3.21 153 93.9 1.05 41 653.9 27.56 10 270.94 17 269.4 2.73 149 92.8 0.77 44 710.7 34.99 11 278.69 17 262.0 2.81 143 91.5 0.76 54 852.5 54.84 12 280.03 11 274.8 3.18 176 102.9 0.81 48 730.0 34.21 13 288.87 18 269.5 2.90 184 104.7 0.79 45 703.1 40.19 14 289.67 19 274.1 3.08 183 105.6 0.79 50 778.1 32.86 15 291.52 16 263.2 2.72 168 102.3 0.72 59 996.4 50.08 16 293.75 14 283.1 2.83 183 110.4 0.78 59 858.9 48.15 17 294.50 20 264.9 3.00 185 109.3 1.06 39 665.4 40.31 18 294.79 11 288.1 2.84 191 106.8 0.84 49 649.9 31.84 19 295.15 14 280.7 2.76 192 109.4 0.89 52 894.1 46.91 20 295.92 14 268.7 2.65 182 105.4 0.78 57 1105.8 72.40 Ave 272.49 15 264.3 2.91 159 96.0 0.80 49 768.9 40.48 +/- 19.68 3 12.5 0.18 23 10.2 0.10 6 124.3 10.27 Min 239.76 11 241.5 2.65 119 78.1 0.65 36 578.6 27.19 Max 295.92 20 288.1 3.21 192 110.4 1.06 59 1105.8 72.40 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 2758 upper limits, 13090 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4531 peaks set. - candid:loadlists: peaks select none 0 of 4531 peaks, 0 of 4531 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4531 peaks deleted. - candid:loadlists: peaks select "! *, *" 4531 of 4531 peaks, 4531 of 4531 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 : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 577 with multiple volume contributions : 980 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 180 with assignment : 1559 with unique assignment : 657 with multiple assignment : 902 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1559 Atoms with eliminated volume contribution > 2.5: HN THR 2 4.0 HD22 ASN 12 4.0 HN THR 14 3.8 HN PHE 16 3.0 HN TYR 22 2.9 HN ASP- 30 3.0 HN LEU 31 3.0 HA GLN 49 16.0 HA LEU 50 3.0 HN GLY 53 3.6 HN GLN 56 5.0 HN ASP- 63 5.1 HN GLY 72 4.0 HN ASP- 90 3.0 HN MET 96 2.8 HN VAL 97 3.3 HN TRP 117 3.3 HN LYS+ 118 3.0 Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 920 with multiple volume contributions : 1269 eliminated by violation filter : 0 Peaks: selected : 2572 without assignment : 65 with assignment : 2507 with unique assignment : 1177 with multiple assignment : 1330 with reference assignment : 373 with identical reference assignment : 264 with compatible reference assignment : 109 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2134 Atoms with eliminated volume contribution > 2.5: QB ALA 24 3.0 HG2 ARG+ 47 3.1 HA GLN 49 4.0 HN ASP- 52 2.9 QG1 VAL 73 3.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 61 with multiple volume contributions : 129 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 24 with assignment : 196 with unique assignment : 78 with multiple assignment : 118 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 175 Atoms with eliminated volume contribution > 2.5: QD PHE 91 4.0 - candid: peaks select " ** list=1" 1739 of 4531 peaks, 3705 of 9376 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.40E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2572 of 4531 peaks, 5166 of 9376 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.19E+06 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4531 peaks, 505 of 9376 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 9376 peaks deleted. - candid: peaks select ** 4531 of 4531 peaks, 4531 of 4531 assignments selected. - candid: peaks select " ** list=1" 1739 of 4531 peaks, 3415 of 8752 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.19E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1394 upper limits added, 4/106 at lower/upper bound, average 4.36 A. - candid: write upl n15no_ed-cycle2.upl Distance constraint file "n15no_ed-cycle2.upl" written, 1394 upper limits, 3048 assignments. - candid: caltab Distance constraints: -2.99 A: 30 2.2% 3.00-3.99 A: 463 33.2% 4.00-4.99 A: 554 39.7% 5.00-5.99 A: 347 24.9% 6.00- A: 0 0.0% All: 1394 100.0% - candid: peaks select " ** list=2" 2572 of 4531 peaks, 4866 of 8752 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.65E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 2080 upper limits added, 40/8 at lower/upper bound, average 3.67 A. - candid: write upl c13no_ed-cycle2.upl Distance constraint file "c13no_ed-cycle2.upl" written, 2080 upper limits, 4229 assignments. - candid: caltab Distance constraints: -2.99 A: 314 15.1% 3.00-3.99 A: 1127 54.2% 4.00-4.99 A: 610 29.3% 5.00-5.99 A: 29 1.4% 6.00- A: 0 0.0% All: 2080 100.0% - candid: peaks select " ** list=3" 220 of 4531 peaks, 471 of 8752 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.52E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 169 upper limits added, 3/1 at lower/upper bound, average 4.21 A. - candid: write upl c13noar_ed-cycle2.upl Distance constraint file "c13noar_ed-cycle2.upl" written, 169 upper limits, 416 assignments. - candid: caltab Distance constraints: -2.99 A: 13 7.7% 3.00-3.99 A: 42 24.9% 4.00-4.99 A: 98 58.0% 5.00-5.99 A: 16 9.5% 6.00- A: 0 0.0% All: 169 100.0% - candid: distance delete 416 distance constraints deleted. - candid: read upl n15no_ed-cycle2.upl append Distance constraint file "n15no_ed-cycle2.upl" read, 1394 upper limits, 3048 assignments. - candid: read upl c13no_ed-cycle2.upl append Distance constraint file "c13no_ed-cycle2.upl" read, 2080 upper limits, 4229 assignments. - candid: distance unique 367 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle2.upl append Distance constraint file "c13noar_ed-cycle2.upl" read, 169 upper limits, 416 assignments. - candid: distance unique 35 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 560 of 3241 distance constraints, 1243 of 7192 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 560 constraints: 0 unchanged, 560 combined, 0 deleted. - candid: distance select "*, *" 3241 of 3241 distance constraints, 8435 of 8435 assignments selected. - candid: distance multiple 798 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 2443 upper limits, 6942 assignments. - candid: caltab Distance constraints: -2.99 A: 122 5.0% 3.00-3.99 A: 1182 48.4% 4.00-4.99 A: 914 37.4% 5.00-5.99 A: 224 9.2% 6.00- A: 0 0.0% All: 2443 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 2443 upper limits, 6942 assignments. - CANDID:ANNEAL: read aco celeg.aco Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 48 s, f = 361.285. Structure annealed in 60 s, f = 111.635. Structure annealed in 62 s, f = 275.486. Structure annealed in 60 s, f = 121.710. Structure annealed in 61 s, f = 120.713. Structure annealed in 59 s, f = 92.3322. Structure annealed in 60 s, f = 247.657. Structure annealed in 59 s, f = 152.009. Structure annealed in 59 s, f = 157.499. Structure annealed in 60 s, f = 149.076. Structure annealed in 60 s, f = 158.999. Structure annealed in 59 s, f = 195.623. Structure annealed in 59 s, f = 118.256. Structure annealed in 61 s, f = 147.946. Structure annealed in 60 s, f = 151.560. Structure annealed in 57 s, f = 151.710. Structure annealed in 57 s, f = 122.926. Structure annealed in 59 s, f = 115.455. Structure annealed in 60 s, f = 126.601. Structure annealed in 59 s, f = 173.148. Structure annealed in 59 s, f = 118.408. Structure annealed in 60 s, f = 107.974. Structure annealed in 60 s, f = 159.556. Structure annealed in 47 s, f = 263.731. Structure annealed in 47 s, f = 129.512. Structure annealed in 48 s, f = 448.201. Structure annealed in 59 s, f = 312.212. Structure annealed in 57 s, f = 133.082. Structure annealed in 60 s, f = 358.073. Structure annealed in 60 s, f = 164.112. Structure annealed in 61 s, f = 293.831. Structure annealed in 59 s, f = 150.122. Structure annealed in 61 s, f = 275.834. Structure annealed in 60 s, f = 147.794. Structure annealed in 60 s, f = 193.781. Structure annealed in 59 s, f = 103.556. Structure annealed in 60 s, f = 132.568. Structure annealed in 59 s, f = 110.200. Structure annealed in 61 s, f = 246.379. Structure annealed in 62 s, f = 441.350. Structure annealed in 61 s, f = 317.869. Structure annealed in 60 s, f = 112.793. Structure annealed in 60 s, f = 96.7670. Structure annealed in 61 s, f = 352.036. Structure annealed in 59 s, f = 118.529. Structure annealed in 61 s, f = 121.790. Structure annealed in 61 s, f = 152.973. Structure annealed in 62 s, f = 338.149. Structure annealed in 47 s, f = 112.109. Structure annealed in 47 s, f = 109.682. Structure annealed in 47 s, f = 106.248. Structure annealed in 58 s, f = 339.756. Structure annealed in 57 s, f = 128.045. Structure annealed in 59 s, f = 108.010. Structure annealed in 60 s, f = 312.466. Structure annealed in 59 s, f = 110.514. Structure annealed in 60 s, f = 228.145. Structure annealed in 60 s, f = 383.574. Structure annealed in 62 s, f = 330.859. Structure annealed in 60 s, f = 171.968. Structure annealed in 60 s, f = 146.820. Structure annealed in 61 s, f = 298.160. Structure annealed in 59 s, f = 114.322. Structure annealed in 62 s, f = 295.003. Structure annealed in 60 s, f = 212.555. Structure annealed in 61 s, f = 315.336. Structure annealed in 60 s, f = 117.773. Structure annealed in 60 s, f = 314.732. Structure annealed in 60 s, f = 137.004. Structure annealed in 61 s, f = 118.121. Structure annealed in 63 s, f = 287.738. Structure annealed in 60 s, f = 94.6521. Structure annealed in 63 s, f = 325.901. Structure annealed in 47 s, f = 147.218. Structure annealed in 56 s, f = 112.141. Structure annealed in 57 s, f = 125.929. Structure annealed in 59 s, f = 131.935. Structure annealed in 59 s, f = 117.054. Structure annealed in 60 s, f = 321.797. Structure annealed in 60 s, f = 162.390. Structure annealed in 59 s, f = 116.081. Structure annealed in 59 s, f = 99.3899. Structure annealed in 59 s, f = 95.2841. Structure annealed in 60 s, f = 158.746. Structure annealed in 59 s, f = 114.951. Structure annealed in 59 s, f = 115.098. Structure annealed in 59 s, f = 129.378. Structure annealed in 59 s, f = 112.157. Structure annealed in 60 s, f = 114.587. Structure annealed in 59 s, f = 97.7762. Structure annealed in 61 s, f = 316.415. Structure annealed in 60 s, f = 166.650. Structure annealed in 59 s, f = 113.491. Structure annealed in 62 s, f = 321.975. Structure annealed in 61 s, f = 111.950. Structure annealed in 59 s, f = 141.525. Structure annealed in 47 s, f = 167.999. Structure annealed in 47 s, f = 129.061. Structure annealed in 49 s, f = 373.280. Structure annealed in 46 s, f = 148.260. 100 structures finished in 286 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 92.33 17 121.6 2.35 51 42.8 0.58 26 367.5 17.35 2 94.65 19 128.4 1.90 50 42.1 0.59 30 384.5 18.14 3 95.28 21 128.9 1.94 47 42.7 0.64 36 439.1 19.62 4 96.77 22 131.3 1.95 48 43.4 0.58 34 407.8 24.11 5 97.78 21 134.3 1.89 56 45.3 0.48 31 410.5 19.56 6 99.39 19 138.1 2.51 36 38.5 0.63 31 340.8 16.68 7 103.55 22 138.7 1.71 66 47.0 0.55 31 388.0 24.82 8 106.25 20 138.0 2.11 56 48.8 0.54 34 394.5 17.48 9 107.97 25 133.8 3.26 51 40.0 0.67 34 436.7 20.59 10 108.01 23 143.0 2.30 56 43.4 0.62 32 419.7 22.42 11 109.68 21 141.4 1.88 72 53.6 0.64 43 537.7 20.93 12 110.20 27 137.1 1.79 55 47.7 0.59 30 463.4 27.37 13 110.51 26 137.4 2.53 64 53.0 0.75 31 360.3 17.00 14 111.63 21 139.6 2.28 53 44.9 0.53 40 462.2 20.20 15 111.95 25 146.3 1.92 57 47.1 0.57 34 462.9 27.20 16 112.11 26 138.6 2.60 58 48.2 0.64 35 409.3 18.38 17 112.14 24 139.6 2.33 53 45.5 0.54 33 432.0 25.39 18 112.16 26 147.1 1.76 67 50.5 0.50 42 496.5 19.74 19 112.79 26 147.5 2.18 64 49.4 0.52 40 468.3 20.66 20 113.49 23 132.9 2.89 64 48.7 0.60 36 454.6 23.91 Ave 105.93 23 137.2 2.21 56 46.1 0.59 34 426.8 21.08 +/- 6.98 3 6.4 0.39 8 3.9 0.06 4 47.2 3.28 Min 92.33 17 121.6 1.71 36 38.5 0.48 26 340.8 16.68 Max 113.49 27 147.5 3.26 72 53.6 0.75 43 537.7 27.37 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 2443 upper limits, 6942 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4531 peaks set. - candid:loadlists: peaks select none 0 of 4531 peaks, 0 of 4531 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4531 peaks deleted. - candid:loadlists: peaks select "! *, *" 4531 of 4531 peaks, 4531 of 4531 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 : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 926 with multiple volume contributions : 631 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 179 with assignment : 1560 with unique assignment : 1000 with multiple assignment : 560 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1560 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.0 HN GLU- 8 2.6 HD22 ASN 12 4.0 HN THR 14 4.3 HN PHE 16 3.0 HN TYR 22 3.7 HA GLN 49 15.0 HA LEU 50 3.0 HN GLY 53 2.8 HN GLN 56 4.7 HN GLY 59 4.0 HN ASP- 63 5.0 HN GLY 72 4.0 HN ASP- 90 3.0 HN MET 96 3.3 HN VAL 97 3.2 HN TRP 117 3.4 HN LYS+ 118 3.0 Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 1487 with multiple volume contributions : 702 eliminated by violation filter : 0 Peaks: selected : 2572 without assignment : 58 with assignment : 2514 with unique assignment : 1742 with multiple assignment : 772 with reference assignment : 373 with identical reference assignment : 265 with compatible reference assignment : 108 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2141 Atoms with eliminated volume contribution > 2.5: HG2 ARG+ 47 3.1 HA GLN 49 4.0 HN ASP- 52 2.6 QG1 VAL 73 3.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 97 with multiple volume contributions : 93 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 20 with assignment : 200 with unique assignment : 113 with multiple assignment : 87 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2564 of 6572 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.72E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3661 of 6572 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.88E+06 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4531 peaks, 347 of 6572 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.96E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 6572 peaks deleted. - candid: peaks select ** 4531 of 4531 peaks, 4531 of 4531 assignments selected. - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2468 of 6338 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.32E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1367 upper limits added, 3/114 at lower/upper bound, average 4.38 A. - candid: write upl n15no_ed-cycle3.upl Distance constraint file "n15no_ed-cycle3.upl" written, 1367 upper limits, 2074 assignments. - candid: caltab Distance constraints: -2.99 A: 28 2.0% 3.00-3.99 A: 439 32.1% 4.00-4.99 A: 546 39.9% 5.00-5.99 A: 354 25.9% 6.00- A: 0 0.0% All: 1367 100.0% - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3544 of 6338 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.10E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 2064 upper limits added, 45/8 at lower/upper bound, average 3.62 A. - candid: write upl c13no_ed-cycle3.upl Distance constraint file "c13no_ed-cycle3.upl" written, 2064 upper limits, 2891 assignments. - candid: caltab Distance constraints: -2.99 A: 351 17.0% 3.00-3.99 A: 1144 55.4% 4.00-4.99 A: 549 26.6% 5.00-5.99 A: 20 1.0% 6.00- A: 0 0.0% All: 2064 100.0% - candid: peaks select " ** list=3" 220 of 4531 peaks, 326 of 6338 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 168 upper limits added, 2/2 at lower/upper bound, average 4.26 A. - candid: write upl c13noar_ed-cycle3.upl Distance constraint file "c13noar_ed-cycle3.upl" written, 168 upper limits, 270 assignments. - candid: caltab Distance constraints: -2.99 A: 12 7.1% 3.00-3.99 A: 40 23.8% 4.00-4.99 A: 91 54.2% 5.00-5.99 A: 25 14.9% 6.00- A: 0 0.0% All: 168 100.0% - candid: distance delete 270 distance constraints deleted. - candid: read upl n15no_ed-cycle3.upl append Distance constraint file "n15no_ed-cycle3.upl" read, 1367 upper limits, 2074 assignments. - candid: read upl c13no_ed-cycle3.upl append Distance constraint file "c13no_ed-cycle3.upl" read, 2064 upper limits, 2891 assignments. - candid: distance unique 648 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle3.upl append Distance constraint file "c13noar_ed-cycle3.upl" read, 168 upper limits, 270 assignments. - candid: distance unique 55 duplicate distance constraints deleted. - candid: distance multiple 649 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 2247 upper limits, 3631 assignments. - candid: caltab Distance constraints: -2.99 A: 125 5.6% 3.00-3.99 A: 909 40.5% 4.00-4.99 A: 870 38.7% 5.00-5.99 A: 343 15.3% 6.00- A: 0 0.0% All: 2247 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 2247 upper limits, 3631 assignments. - CANDID:ANNEAL: read aco celeg.aco Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 36 s, f = 109.625. Structure annealed in 45 s, f = 110.748. Structure annealed in 45 s, f = 95.7651. Structure annealed in 45 s, f = 92.5358. Structure annealed in 45 s, f = 102.964. Structure annealed in 48 s, f = 871.661. Structure annealed in 46 s, f = 107.164. Structure annealed in 45 s, f = 108.439. Structure annealed in 44 s, f = 83.8252. Structure annealed in 45 s, f = 87.0173. Structure annealed in 45 s, f = 129.812. Structure annealed in 45 s, f = 102.087. Structure annealed in 46 s, f = 83.8092. Structure annealed in 45 s, f = 91.4473. Structure annealed in 44 s, f = 98.8930. Structure annealed in 45 s, f = 98.3854. Structure annealed in 44 s, f = 102.567. Structure annealed in 45 s, f = 98.9621. Structure annealed in 45 s, f = 106.209. Structure annealed in 43 s, f = 97.7487. Structure annealed in 44 s, f = 94.1996. Structure annealed in 45 s, f = 122.855. Structure annealed in 45 s, f = 111.660. Structure annealed in 36 s, f = 89.4250. Structure annealed in 36 s, f = 96.8667. Structure annealed in 37 s, f = 98.6531. Structure annealed in 43 s, f = 109.560. Structure annealed in 43 s, f = 116.998. Structure annealed in 45 s, f = 125.419. Structure annealed in 45 s, f = 109.822. Structure annealed in 45 s, f = 98.4260. Structure annealed in 45 s, f = 93.6372. Structure annealed in 45 s, f = 99.3874. Structure annealed in 45 s, f = 92.7893. Structure annealed in 44 s, f = 92.1664. Structure annealed in 45 s, f = 82.2699. Structure annealed in 45 s, f = 110.595. Structure annealed in 45 s, f = 106.984. Structure annealed in 45 s, f = 115.827. Structure annealed in 45 s, f = 91.7102. Structure annealed in 45 s, f = 103.598. Structure annealed in 45 s, f = 107.850. Structure annealed in 45 s, f = 108.011. Structure annealed in 45 s, f = 92.8215. Structure annealed in 46 s, f = 109.384. Structure annealed in 45 s, f = 89.9018. Structure annealed in 46 s, f = 115.674. Structure annealed in 46 s, f = 95.9076. Structure annealed in 36 s, f = 85.3012. Structure annealed in 36 s, f = 86.8522. Structure annealed in 36 s, f = 101.441. Structure annealed in 43 s, f = 84.9797. Structure annealed in 43 s, f = 103.612. Structure annealed in 45 s, f = 102.451. Structure annealed in 45 s, f = 86.8274. Structure annealed in 45 s, f = 105.642. Structure annealed in 45 s, f = 112.080. Structure annealed in 45 s, f = 109.324. Structure annealed in 45 s, f = 97.5135. Structure annealed in 45 s, f = 84.4263. Structure annealed in 45 s, f = 188.569. Structure annealed in 45 s, f = 94.0613. Structure annealed in 45 s, f = 97.9198. Structure annealed in 45 s, f = 94.4065. Structure annealed in 45 s, f = 93.7574. Structure annealed in 45 s, f = 100.242. Structure annealed in 45 s, f = 95.5076. Structure annealed in 45 s, f = 106.012. Structure annealed in 45 s, f = 96.8333. Structure annealed in 45 s, f = 101.896. Structure annealed in 46 s, f = 106.790. Structure annealed in 46 s, f = 91.3290. Structure annealed in 46 s, f = 89.9931. Structure annealed in 36 s, f = 97.7919. Structure annealed in 44 s, f = 152.582. Structure annealed in 46 s, f = 715.989. Structure annealed in 45 s, f = 93.4489. Structure annealed in 45 s, f = 86.3501. Structure annealed in 45 s, f = 116.689. Structure annealed in 45 s, f = 103.348. Structure annealed in 45 s, f = 98.3937. Structure annealed in 45 s, f = 104.096. Structure annealed in 45 s, f = 84.1588. Structure annealed in 45 s, f = 90.9775. Structure annealed in 44 s, f = 109.576. Structure annealed in 45 s, f = 93.9554. Structure annealed in 45 s, f = 105.498. Structure annealed in 45 s, f = 96.1818. Structure annealed in 45 s, f = 88.8260. Structure annealed in 45 s, f = 115.606. Structure annealed in 45 s, f = 104.300. Structure annealed in 45 s, f = 106.114. Structure annealed in 45 s, f = 113.174. Structure annealed in 45 s, f = 99.3043. Structure annealed in 46 s, f = 118.206. Structure annealed in 45 s, f = 87.9409. Structure annealed in 36 s, f = 83.6930. Structure annealed in 37 s, f = 117.322. Structure annealed in 36 s, f = 102.491. Structure annealed in 36 s, f = 97.1291. 100 structures finished in 219 s (2 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 82.27 50 128.3 1.40 53 42.6 0.50 24 327.7 17.35 2 83.69 44 120.6 2.01 44 39.9 0.62 23 312.5 18.07 3 83.80 41 123.3 1.76 39 40.6 0.58 29 324.0 17.66 4 83.83 50 122.7 1.78 51 41.4 0.55 27 329.2 14.92 5 84.16 49 125.9 1.57 41 39.8 0.53 26 382.8 23.45 6 84.43 50 127.4 1.42 39 38.8 0.47 29 352.5 21.47 7 84.98 43 120.5 1.66 46 40.2 0.64 26 327.4 17.57 8 85.30 51 131.4 1.26 65 44.2 0.55 29 338.1 20.51 9 86.35 52 127.0 1.66 46 40.5 0.52 24 311.5 16.38 10 86.83 52 130.0 1.66 49 42.5 0.63 31 344.6 19.94 11 86.85 51 127.3 1.52 45 40.2 0.68 25 312.7 21.34 12 87.02 52 125.8 1.75 51 44.1 0.57 26 303.2 15.71 13 87.94 52 134.7 1.47 56 43.1 0.53 31 386.2 20.36 14 88.83 51 133.8 2.36 51 42.5 0.49 21 270.1 15.70 15 89.43 52 128.4 1.90 42 40.0 0.65 21 280.8 17.23 16 89.90 56 131.7 1.22 56 47.2 0.54 27 342.2 18.80 17 89.99 52 128.2 1.97 56 41.6 0.50 34 353.1 16.14 18 90.98 53 133.9 1.64 65 45.8 0.55 24 346.9 23.95 19 91.33 57 134.4 1.73 49 42.1 0.52 17 255.3 15.57 20 91.45 52 133.2 2.31 47 43.0 0.59 26 310.4 18.10 Ave 86.97 51 128.4 1.70 50 42.0 0.56 26 325.5 18.51 +/- 2.81 4 4.4 0.29 7 2.1 0.06 4 32.4 2.58 Min 82.27 41 120.5 1.22 39 38.8 0.47 17 255.3 14.92 Max 91.45 57 134.7 2.36 65 47.2 0.68 34 386.2 23.95 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 2247 upper limits, 3631 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4531 peaks set. - candid:loadlists: peaks select none 0 of 4531 peaks, 0 of 4531 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4531 peaks deleted. - candid:loadlists: peaks select "! *, *" 4531 of 4531 peaks, 4531 of 4531 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 : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 1002 with multiple volume contributions : 555 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 179 with assignment : 1560 with unique assignment : 1071 with multiple assignment : 489 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1560 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.0 HN GLU- 8 2.8 HD22 ASN 12 4.0 HN THR 14 3.4 HN PHE 16 2.9 HN TYR 22 3.7 HN LEU 31 3.0 HB2 MET 46 3.1 HA GLN 49 15.0 HA LEU 50 3.0 HN GLY 53 2.7 HN GLN 56 6.0 HN GLY 59 4.0 HN ASP- 63 5.8 HN GLY 72 4.0 HN ASP- 90 3.0 HN MET 96 3.6 HN VAL 97 3.3 HN TRP 117 3.3 HN LYS+ 118 3.0 Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 1567 with multiple volume contributions : 622 eliminated by violation filter : 0 Peaks: selected : 2572 without assignment : 58 with assignment : 2514 with unique assignment : 1820 with multiple assignment : 694 with reference assignment : 373 with identical reference assignment : 266 with compatible reference assignment : 107 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2141 Atoms with eliminated volume contribution > 2.5: HG2 ARG+ 47 4.0 HA GLN 49 4.0 QG1 VAL 73 3.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 113 with multiple volume contributions : 77 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 20 with assignment : 200 with unique assignment : 129 with multiple assignment : 71 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2404 of 6200 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.54E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3481 of 6200 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.14E+06 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4531 peaks, 315 of 6200 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 6200 peaks deleted. - candid: peaks select ** 4531 of 4531 peaks, 4531 of 4531 assignments selected. - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2322 of 6002 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.10E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1351 upper limits added, 4/85 at lower/upper bound, average 4.31 A. - candid: write upl n15no_ed-cycle4.upl Distance constraint file "n15no_ed-cycle4.upl" written, 1351 upper limits, 1912 assignments. - candid: caltab Distance constraints: -2.99 A: 36 2.7% 3.00-3.99 A: 467 34.6% 4.00-4.99 A: 535 39.6% 5.00-5.99 A: 313 23.2% 6.00- A: 0 0.0% All: 1351 100.0% - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3380 of 6002 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.05E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 2032 upper limits added, 56/7 at lower/upper bound, average 3.52 A. - candid: write upl c13no_ed-cycle4.upl Distance constraint file "c13no_ed-cycle4.upl" written, 2032 upper limits, 2695 assignments. - candid: caltab Distance constraints: -2.99 A: 419 20.6% 3.00-3.99 A: 1169 57.5% 4.00-4.99 A: 433 21.3% 5.00-5.99 A: 11 0.5% 6.00- A: 0 0.0% All: 2032 100.0% - candid: peaks select " ** list=3" 220 of 4531 peaks, 300 of 6002 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.57E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 164 upper limits added, 6/1 at lower/upper bound, average 3.90 A. - candid: write upl c13noar_ed-cycle4.upl Distance constraint file "c13noar_ed-cycle4.upl" written, 164 upper limits, 240 assignments. - candid: caltab Distance constraints: -2.99 A: 17 10.4% 3.00-3.99 A: 67 40.9% 4.00-4.99 A: 78 47.6% 5.00-5.99 A: 2 1.2% 6.00- A: 0 0.0% All: 164 100.0% - candid: distance delete 240 distance constraints deleted. - candid: read upl n15no_ed-cycle4.upl append Distance constraint file "n15no_ed-cycle4.upl" read, 1351 upper limits, 1912 assignments. - candid: read upl c13no_ed-cycle4.upl append Distance constraint file "c13no_ed-cycle4.upl" read, 2032 upper limits, 2695 assignments. - candid: distance unique 685 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle4.upl append Distance constraint file "c13noar_ed-cycle4.upl" read, 164 upper limits, 240 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: distance multiple 616 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 2188 upper limits, 3259 assignments. - candid: caltab Distance constraints: -2.99 A: 180 8.2% 3.00-3.99 A: 956 43.7% 4.00-4.99 A: 775 35.4% 5.00-5.99 A: 277 12.7% 6.00- A: 0 0.0% All: 2188 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 2188 upper limits, 3259 assignments. - CANDID:ANNEAL: read aco celeg.aco Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 35 s, f = 62.2537. Structure annealed in 43 s, f = 58.6319. Structure annealed in 43 s, f = 67.5766. Structure annealed in 44 s, f = 72.0190. Structure annealed in 44 s, f = 58.8139. Structure annealed in 44 s, f = 59.9005. Structure annealed in 45 s, f = 64.7550. Structure annealed in 43 s, f = 60.6365. Structure annealed in 43 s, f = 52.2247. Structure annealed in 43 s, f = 52.5101. Structure annealed in 43 s, f = 61.0204. Structure annealed in 46 s, f = 840.622. Structure annealed in 43 s, f = 60.0943. Structure annealed in 44 s, f = 73.1430. Structure annealed in 44 s, f = 69.4222. Structure annealed in 44 s, f = 60.3255. Structure annealed in 43 s, f = 60.3994. Structure annealed in 43 s, f = 64.1530. Structure annealed in 43 s, f = 56.3925. Structure annealed in 42 s, f = 66.8534. Structure annealed in 42 s, f = 65.1775. Structure annealed in 35 s, f = 63.3961. Structure annealed in 35 s, f = 72.2778. Structure annealed in 43 s, f = 58.1366. Structure annealed in 43 s, f = 65.9361. Structure annealed in 35 s, f = 95.7545. Structure annealed in 41 s, f = 69.8359. Structure annealed in 42 s, f = 63.4063. Structure annealed in 43 s, f = 59.8265. Structure annealed in 43 s, f = 57.3390. Structure annealed in 43 s, f = 67.4059. Structure annealed in 43 s, f = 57.3084. Structure annealed in 43 s, f = 60.0607. Structure annealed in 43 s, f = 60.4978. Structure annealed in 44 s, f = 69.4867. Structure annealed in 43 s, f = 57.8302. Structure annealed in 44 s, f = 56.8095. Structure annealed in 43 s, f = 112.617. Structure annealed in 43 s, f = 70.9838. Structure annealed in 44 s, f = 68.1453. Structure annealed in 44 s, f = 65.4508. Structure annealed in 43 s, f = 91.3580. Structure annealed in 44 s, f = 66.7093. Structure annealed in 44 s, f = 69.9945. Structure annealed in 44 s, f = 53.9004. Structure annealed in 43 s, f = 68.7889. Structure annealed in 45 s, f = 84.9621. Structure annealed in 43 s, f = 92.9894. Structure annealed in 35 s, f = 57.8201. Structure annealed in 35 s, f = 57.3885. Structure annealed in 35 s, f = 67.2159. Structure annealed in 42 s, f = 67.3042. Structure annealed in 42 s, f = 61.6376. Structure annealed in 42 s, f = 59.0517. Structure annealed in 43 s, f = 63.0110. Structure annealed in 43 s, f = 67.0673. Structure annealed in 43 s, f = 69.9664. Structure annealed in 43 s, f = 54.9463. Structure annealed in 43 s, f = 81.9541. Structure annealed in 43 s, f = 69.0586. Structure annealed in 43 s, f = 70.7830. Structure annealed in 44 s, f = 70.5625. Structure annealed in 43 s, f = 54.4144. Structure annealed in 43 s, f = 60.5435. Structure annealed in 43 s, f = 73.8990. Structure annealed in 44 s, f = 65.8775. Structure annealed in 43 s, f = 68.0686. Structure annealed in 43 s, f = 64.2057. Structure annealed in 43 s, f = 70.3569. Structure annealed in 44 s, f = 59.4414. Structure annealed in 44 s, f = 66.2082. Structure annealed in 43 s, f = 59.5840. Structure annealed in 44 s, f = 63.3851. Structure annealed in 35 s, f = 62.4002. Structure annealed in 42 s, f = 71.1562. Structure annealed in 43 s, f = 69.4924. Structure annealed in 43 s, f = 59.3779. Structure annealed in 43 s, f = 59.9392. Structure annealed in 43 s, f = 57.4295. Structure annealed in 44 s, f = 71.1387. Structure annealed in 43 s, f = 79.2856. Structure annealed in 43 s, f = 56.9176. Structure annealed in 43 s, f = 64.3910. Structure annealed in 43 s, f = 59.7814. Structure annealed in 43 s, f = 60.7122. Structure annealed in 43 s, f = 72.7465. Structure annealed in 42 s, f = 68.2589. Structure annealed in 43 s, f = 68.6714. Structure annealed in 43 s, f = 58.2289. Structure annealed in 43 s, f = 62.5443. Structure annealed in 43 s, f = 59.6739. Structure annealed in 43 s, f = 98.8511. Structure annealed in 43 s, f = 62.0461. Structure annealed in 44 s, f = 70.2882. Structure annealed in 43 s, f = 71.8879. Structure annealed in 44 s, f = 72.1326. Structure annealed in 35 s, f = 62.5950. Structure annealed in 34 s, f = 60.5178. Structure annealed in 35 s, f = 87.3464. Structure annealed in 34 s, f = 69.0402. 100 structures finished in 211 s (2 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 52.22 135 105.2 1.11 31 28.7 0.40 20 275.8 24.54 2 52.50 146 109.9 0.93 34 30.8 0.45 12 204.5 15.31 3 53.90 145 108.4 1.11 25 31.5 0.51 16 274.9 24.65 4 54.41 144 109.6 0.97 24 28.7 0.55 19 243.8 23.25 5 54.95 141 107.2 1.29 34 32.0 0.40 16 236.2 17.81 6 56.39 142 113.1 1.15 28 29.3 0.46 22 280.0 18.00 7 56.81 146 113.8 1.06 28 27.8 0.69 20 237.1 20.37 8 56.92 146 111.3 1.30 26 28.4 0.59 22 298.0 16.66 9 57.31 145 113.5 1.09 27 28.7 0.50 24 277.1 17.38 10 57.34 149 112.9 1.75 29 30.2 0.48 16 218.5 14.00 11 57.39 152 115.3 1.22 34 28.9 0.42 15 219.3 16.67 12 57.43 154 116.5 1.22 21 30.0 0.41 18 227.3 16.71 13 57.82 149 113.8 1.16 28 30.5 0.55 13 218.4 21.91 14 57.83 141 114.3 1.11 30 30.5 0.49 19 245.1 13.85 15 58.14 149 115.0 1.12 22 29.3 0.50 15 219.3 15.13 16 58.23 146 113.4 1.22 34 30.8 0.55 14 218.5 15.77 17 58.63 148 110.7 1.12 36 31.5 0.47 23 313.5 20.97 18 58.81 157 115.8 1.20 29 29.9 0.47 20 289.4 24.40 19 59.05 152 113.8 0.85 35 32.0 0.64 24 301.7 16.58 20 59.38 165 116.6 1.43 30 30.8 0.57 19 219.5 10.77 Ave 56.77 148 112.5 1.17 29 30.0 0.50 18 250.9 18.24 +/- 2.04 6 3.1 0.18 4 1.2 0.08 4 33.4 3.86 Min 52.22 135 105.2 0.85 21 27.8 0.40 12 204.5 10.77 Max 59.38 165 116.6 1.75 36 32.0 0.69 24 313.5 24.65 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 2188 upper limits, 3259 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4531 peaks set. - candid:loadlists: peaks select none 0 of 4531 peaks, 0 of 4531 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4531 peaks deleted. - candid:loadlists: peaks select "! *, *" 4531 of 4531 peaks, 4531 of 4531 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 : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 1084 with multiple volume contributions : 473 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 180 with assignment : 1559 with unique assignment : 1145 with multiple assignment : 414 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1559 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.9 HN GLU- 3 2.8 HN GLU- 8 2.7 HD22 ASN 12 3.9 HN THR 14 3.4 HN TYR 22 3.7 HN LEU 31 3.0 HN LYS+ 32 2.6 HB2 MET 46 3.1 HA GLN 49 14.0 HA LEU 50 3.0 HN GLY 53 2.6 HN GLN 56 4.8 HN GLY 59 4.0 HB2 LEU 61 2.7 HN ASP- 63 4.5 HN GLY 72 3.9 HN ASP- 90 3.0 HN MET 96 3.6 HN VAL 97 3.3 HN TRP 117 3.3 HN LYS+ 118 3.0 Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 1682 with multiple volume contributions : 507 eliminated by violation filter : 0 Peaks: selected : 2572 without assignment : 60 with assignment : 2512 with unique assignment : 1929 with multiple assignment : 583 with reference assignment : 373 with identical reference assignment : 266 with compatible reference assignment : 107 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2139 Atoms with eliminated volume contribution > 2.5: HG2 ARG+ 47 5.0 HA GLN 49 4.0 QG1 VAL 73 2.9 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 126 with multiple volume contributions : 64 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 19 with assignment : 201 with unique assignment : 141 with multiple assignment : 60 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 180 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2257 of 5845 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.18E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3292 of 5845 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.28E+06 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4531 peaks, 296 of 5845 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 5845 peaks deleted. - candid: peaks select ** 4531 of 4531 peaks, 4531 of 4531 assignments selected. - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2204 of 5721 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.54E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1343 upper limits added, 2/144 at lower/upper bound, average 4.43 A. - candid: write upl n15no_ed-cycle5.upl Distance constraint file "n15no_ed-cycle5.upl" written, 1343 upper limits, 1786 assignments. - candid: caltab Distance constraints: -2.99 A: 22 1.6% 3.00-3.99 A: 405 30.2% 4.00-4.99 A: 534 39.8% 5.00-5.99 A: 382 28.4% 6.00- A: 0 0.0% All: 1343 100.0% - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3229 of 5721 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.31E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 2022 upper limits added, 42/8 at lower/upper bound, average 3.64 A. - candid: write upl c13no_ed-cycle5.upl Distance constraint file "c13no_ed-cycle5.upl" written, 2022 upper limits, 2534 assignments. - candid: caltab Distance constraints: -2.99 A: 328 16.2% 3.00-3.99 A: 1120 55.4% 4.00-4.99 A: 547 27.1% 5.00-5.99 A: 26 1.3% 6.00- A: 0 0.0% All: 2022 100.0% - candid: peaks select " ** list=3" 220 of 4531 peaks, 288 of 5721 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.80E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 166 upper limits added, 6/1 at lower/upper bound, average 3.93 A. - candid: write upl c13noar_ed-cycle5.upl Distance constraint file "c13noar_ed-cycle5.upl" written, 166 upper limits, 230 assignments. - candid: caltab Distance constraints: -2.99 A: 16 9.6% 3.00-3.99 A: 66 39.8% 4.00-4.99 A: 82 49.4% 5.00-5.99 A: 2 1.2% 6.00- A: 0 0.0% All: 166 100.0% - candid: distance delete 230 distance constraints deleted. - candid: read upl n15no_ed-cycle5.upl append Distance constraint file "n15no_ed-cycle5.upl" read, 1343 upper limits, 1786 assignments. - candid: read upl c13no_ed-cycle5.upl append Distance constraint file "c13no_ed-cycle5.upl" read, 2022 upper limits, 2534 assignments. - candid: distance unique 736 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle5.upl append Distance constraint file "c13noar_ed-cycle5.upl" read, 166 upper limits, 230 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: distance multiple 649 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 2086 upper limits, 2900 assignments. - candid: caltab Distance constraints: -2.99 A: 107 5.1% 3.00-3.99 A: 835 40.0% 4.00-4.99 A: 805 38.6% 5.00-5.99 A: 339 16.3% 6.00- A: 0 0.0% All: 2086 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 2086 upper limits, 2900 assignments. - CANDID:ANNEAL: read aco celeg.aco Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 33 s, f = 25.3639. Structure annealed in 41 s, f = 22.4384. Structure annealed in 41 s, f = 20.1522. Structure annealed in 41 s, f = 25.8371. Structure annealed in 42 s, f = 33.1911. Structure annealed in 40 s, f = 23.8867. Structure annealed in 40 s, f = 23.4441. Structure annealed in 40 s, f = 21.8539. Structure annealed in 41 s, f = 23.9807. Structure annealed in 41 s, f = 26.9330. Structure annealed in 41 s, f = 27.8969. Structure annealed in 41 s, f = 22.4267. Structure annealed in 40 s, f = 23.0720. Structure annealed in 40 s, f = 28.8143. Structure annealed in 41 s, f = 30.7683. Structure annealed in 33 s, f = 42.1585. Structure annealed in 33 s, f = 27.7570. Structure annealed in 40 s, f = 17.3414. Structure annealed in 41 s, f = 23.4754. Structure annealed in 41 s, f = 27.7008. Structure annealed in 40 s, f = 29.9943. Structure annealed in 41 s, f = 21.8922. Structure annealed in 40 s, f = 21.6251. Structure annealed in 40 s, f = 24.9855. Structure annealed in 40 s, f = 26.3272. Structure annealed in 33 s, f = 33.3396. Structure annealed in 40 s, f = 26.6403. Structure annealed in 40 s, f = 26.9207. Structure annealed in 40 s, f = 25.3584. Structure annealed in 39 s, f = 24.1650. Structure annealed in 40 s, f = 51.5968. Structure annealed in 41 s, f = 23.9259. Structure annealed in 41 s, f = 23.6651. Structure annealed in 40 s, f = 22.7420. Structure annealed in 40 s, f = 24.1148. Structure annealed in 41 s, f = 24.4934. Structure annealed in 41 s, f = 26.5196. Structure annealed in 41 s, f = 23.9876. Structure annealed in 40 s, f = 26.7306. Structure annealed in 41 s, f = 24.5225. Structure annealed in 41 s, f = 26.4998. Structure annealed in 40 s, f = 25.3256. Structure annealed in 41 s, f = 27.5750. Structure annealed in 41 s, f = 33.1604. Structure annealed in 40 s, f = 28.1981. Structure annealed in 40 s, f = 24.6614. Structure annealed in 41 s, f = 48.8046. Structure annealed in 41 s, f = 24.4989. Structure annealed in 33 s, f = 30.2683. Structure annealed in 33 s, f = 31.3299. Structure annealed in 33 s, f = 17.7300. Structure annealed in 39 s, f = 22.6152. Structure annealed in 40 s, f = 23.7634. Structure annealed in 40 s, f = 19.7072. Structure annealed in 41 s, f = 24.1597. Structure annealed in 41 s, f = 22.1464. Structure annealed in 40 s, f = 20.7898. Structure annealed in 40 s, f = 23.5657. Structure annealed in 40 s, f = 23.4017. Structure annealed in 42 s, f = 24.0021. Structure annealed in 40 s, f = 19.2682. Structure annealed in 41 s, f = 23.0216. Structure annealed in 41 s, f = 20.4859. Structure annealed in 40 s, f = 26.2284. Structure annealed in 40 s, f = 26.7987. Structure annealed in 41 s, f = 17.7502. Structure annealed in 40 s, f = 23.3864. Structure annealed in 41 s, f = 26.0682. Structure annealed in 41 s, f = 25.3448. Structure annealed in 41 s, f = 22.5839. Structure annealed in 41 s, f = 25.0964. Structure annealed in 41 s, f = 29.6397. Structure annealed in 42 s, f = 50.0903. Structure annealed in 33 s, f = 28.6385. Structure annealed in 39 s, f = 20.8916. Structure annealed in 40 s, f = 29.7326. Structure annealed in 41 s, f = 27.9727. Structure annealed in 39 s, f = 22.1186. Structure annealed in 41 s, f = 31.9787. Structure annealed in 41 s, f = 25.2335. Structure annealed in 40 s, f = 24.7183. Structure annealed in 40 s, f = 28.2777. Structure annealed in 41 s, f = 22.7646. Structure annealed in 40 s, f = 45.9771. Structure annealed in 40 s, f = 23.9462. Structure annealed in 41 s, f = 33.2721. Structure annealed in 41 s, f = 40.4738. Structure annealed in 41 s, f = 30.2512. Structure annealed in 40 s, f = 26.8967. Structure annealed in 40 s, f = 26.0881. Structure annealed in 41 s, f = 25.6775. Structure annealed in 41 s, f = 26.0465. Structure annealed in 41 s, f = 28.5115. Structure annealed in 40 s, f = 22.8405. Structure annealed in 41 s, f = 25.8662. Structure annealed in 41 s, f = 22.3756. Structure annealed in 33 s, f = 24.4020. Structure annealed in 33 s, f = 22.1638. Structure annealed in 33 s, f = 20.3295. Structure annealed in 32 s, f = 24.4147. 100 structures finished in 200 s (2 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 17.34 174 49.1 0.77 9 17.8 0.36 8 160.4 12.86 2 17.73 179 47.8 0.75 10 18.5 0.32 11 172.6 13.19 3 17.75 180 49.7 0.75 8 17.2 0.42 7 162.4 13.40 4 19.27 208 55.6 0.92 4 16.3 0.42 5 131.4 10.57 5 19.71 183 52.2 0.75 12 18.4 0.39 6 152.1 7.71 6 20.15 188 54.4 0.91 8 17.3 0.39 5 116.4 10.26 7 20.33 189 55.7 0.76 10 15.9 0.38 13 202.5 18.18 8 20.48 191 54.3 1.02 12 17.8 0.41 9 204.3 18.71 9 20.79 196 55.5 0.84 9 18.4 0.35 6 139.2 9.12 10 20.89 206 54.6 0.77 11 19.1 0.34 12 174.4 13.98 11 21.63 194 55.2 1.19 8 18.6 0.34 9 165.7 8.64 12 21.85 197 55.9 1.11 13 18.4 0.34 8 163.7 11.48 13 21.89 211 59.3 0.89 18 19.8 0.37 7 140.7 9.36 14 22.12 191 55.1 1.06 13 20.2 0.39 13 196.2 18.34 15 22.15 208 57.2 1.11 13 18.8 0.35 8 165.4 10.56 16 22.16 197 56.0 1.05 13 20.7 0.41 10 207.1 17.26 17 22.38 204 58.2 1.09 9 18.1 0.30 7 150.5 9.38 18 22.43 212 56.7 1.05 13 18.1 0.35 8 176.5 18.38 19 22.44 213 60.2 0.92 5 18.7 0.42 6 163.9 8.56 20 22.58 207 57.7 0.81 17 22.2 0.34 10 163.0 8.04 Ave 20.80 196 55.0 0.93 11 18.5 0.37 8 165.4 12.40 +/- 1.65 12 3.1 0.14 3 1.4 0.03 2 23.6 3.76 Min 17.34 174 47.8 0.75 4 15.9 0.30 5 116.4 7.71 Max 22.58 213 60.2 1.19 18 22.2 0.42 13 207.1 18.71 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 2086 upper limits, 2900 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4531 peaks set. - candid:loadlists: peaks select none 0 of 4531 peaks, 0 of 4531 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4531 peaks deleted. - candid:loadlists: peaks select "! *, *" 4531 of 4531 peaks, 4531 of 4531 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 : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 1177 with multiple volume contributions : 380 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 177 with assignment : 1562 with unique assignment : 1232 with multiple assignment : 330 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1562 Atoms with eliminated volume contribution > 2.5: HN THR 2 2.8 HN GLU- 3 2.8 HN GLU- 8 2.8 HD22 ASN 12 3.9 HN THR 14 4.0 HN PHE 16 2.9 HN TYR 22 3.7 HB2 MET 46 3.1 HA GLN 49 14.0 HA LEU 50 3.0 HN GLY 53 2.7 HN GLN 56 4.8 HN GLY 59 4.0 HB2 LEU 61 2.6 HN ASP- 63 4.4 HN GLY 72 3.9 HN MET 96 3.4 HN VAL 97 3.2 HN TRP 117 3.3 HN LYS+ 118 3.0 Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 1772 with multiple volume contributions : 417 eliminated by violation filter : 0 Peaks: selected : 2572 without assignment : 61 with assignment : 2511 with unique assignment : 2013 with multiple assignment : 498 with reference assignment : 373 with identical reference assignment : 266 with compatible reference assignment : 107 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2138 Atoms with eliminated volume contribution > 2.5: HG2 ARG+ 47 4.9 HA GLN 49 4.0 QG1 VAL 73 2.9 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 135 with multiple volume contributions : 55 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 19 with assignment : 201 with unique assignment : 150 with multiple assignment : 51 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 180 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2133 of 5571 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.96E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3160 of 5571 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.82E+07 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4531 peaks, 278 of 5571 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.61E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 5571 peaks deleted. - candid: peaks select ** 4531 of 4531 peaks, 4531 of 4531 assignments selected. - candid: peaks select " ** list=1" 1739 of 4531 peaks, 2093 of 5468 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.43E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1336 upper limits added, 0/247 at lower/upper bound, average 4.61 A. - candid: write upl n15no_ed-cycle6.upl Distance constraint file "n15no_ed-cycle6.upl" written, 1336 upper limits, 1668 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.0% 3.00-3.99 A: 304 22.8% 4.00-4.99 A: 534 40.0% 5.00-5.99 A: 485 36.3% 6.00- A: 0 0.0% All: 1336 100.0% - candid: peaks select " ** list=2" 2572 of 4531 peaks, 3102 of 5468 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 2028 upper limits added, 27/11 at lower/upper bound, average 3.86 A. - candid: write upl c13no_ed-cycle6.upl Distance constraint file "c13no_ed-cycle6.upl" written, 2028 upper limits, 2413 assignments. - candid: caltab Distance constraints: -2.99 A: 182 9.0% 3.00-3.99 A: 1003 49.5% 4.00-4.99 A: 744 36.7% 5.00-5.99 A: 99 4.9% 6.00- A: 0 0.0% All: 2028 100.0% - candid: peaks select " ** list=3" 220 of 4531 peaks, 273 of 5468 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.43E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 166 upper limits added, 5/1 at lower/upper bound, average 4.18 A. - candid: write upl c13noar_ed-cycle6.upl Distance constraint file "c13noar_ed-cycle6.upl" written, 166 upper limits, 215 assignments. - candid: caltab Distance constraints: -2.99 A: 14 8.4% 3.00-3.99 A: 45 27.1% 4.00-4.99 A: 91 54.8% 5.00-5.99 A: 16 9.6% 6.00- A: 0 0.0% All: 166 100.0% - candid: distance delete 215 distance constraints deleted. - candid: read upl n15no_ed-cycle6.upl append Distance constraint file "n15no_ed-cycle6.upl" read, 1336 upper limits, 1668 assignments. - candid: read upl c13no_ed-cycle6.upl append Distance constraint file "c13no_ed-cycle6.upl" read, 2028 upper limits, 2413 assignments. - candid: distance unique 803 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle6.upl append Distance constraint file "c13noar_ed-cycle6.upl" read, 166 upper limits, 215 assignments. - candid: distance unique 66 duplicate distance constraints deleted. - candid: distance multiple 705 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1956 upper limits, 2540 assignments. - candid: caltab Distance constraints: -2.99 A: 26 1.3% 3.00-3.99 A: 632 32.3% 4.00-4.99 A: 820 41.9% 5.00-5.99 A: 478 24.4% 6.00- A: 0 0.0% All: 1956 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 1956 upper limits, 2540 assignments. - CANDID:ANNEAL: read aco celeg.aco Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 32 s, f = 10.7617. Structure annealed in 38 s, f = 6.93249. Structure annealed in 39 s, f = 5.81758. Structure annealed in 39 s, f = 28.9988. Structure annealed in 38 s, f = 10.0271. Structure annealed in 38 s, f = 21.4140. Structure annealed in 38 s, f = 8.98507. Structure annealed in 38 s, f = 7.30608. Structure annealed in 39 s, f = 10.4829. Structure annealed in 39 s, f = 17.8954. Structure annealed in 38 s, f = 10.3729. Structure annealed in 38 s, f = 7.02934. Structure annealed in 39 s, f = 25.1653. Structure annealed in 38 s, f = 7.85558. Structure annealed in 38 s, f = 5.39888. Structure annealed in 38 s, f = 6.38371. Structure annealed in 39 s, f = 7.79170. Structure annealed in 39 s, f = 11.9506. Structure annealed in 39 s, f = 9.08041. Structure annealed in 38 s, f = 7.61971. Structure annealed in 39 s, f = 7.87543. Structure annealed in 38 s, f = 7.58372. Structure annealed in 38 s, f = 7.46005. Structure annealed in 32 s, f = 10.6482. Structure annealed in 31 s, f = 14.2403. Structure annealed in 31 s, f = 9.10393. Structure annealed in 38 s, f = 8.35942. Structure annealed in 38 s, f = 7.57028. Structure annealed in 38 s, f = 7.78820. Structure annealed in 38 s, f = 7.44285. Structure annealed in 38 s, f = 10.8676. Structure annealed in 38 s, f = 21.1557. Structure annealed in 39 s, f = 13.9810. Structure annealed in 37 s, f = 7.40859. Structure annealed in 38 s, f = 15.2739. Structure annealed in 39 s, f = 6.36879. Structure annealed in 39 s, f = 9.29246. Structure annealed in 38 s, f = 21.0178. Structure annealed in 38 s, f = 7.60723. Structure annealed in 38 s, f = 6.81142. Structure annealed in 38 s, f = 8.56663. Structure annealed in 39 s, f = 8.67103. Structure annealed in 38 s, f = 7.67066. Structure annealed in 38 s, f = 7.37707. Structure annealed in 39 s, f = 8.70160. Structure annealed in 39 s, f = 22.2712. Structure annealed in 39 s, f = 7.95328. Structure annealed in 39 s, f = 8.84163. Structure annealed in 31 s, f = 6.30637. Structure annealed in 32 s, f = 11.8753. Structure annealed in 31 s, f = 7.98564. Structure annealed in 38 s, f = 5.37111. Structure annealed in 38 s, f = 7.67390. Structure annealed in 38 s, f = 20.8083. Structure annealed in 38 s, f = 8.29204. Structure annealed in 38 s, f = 25.2424. Structure annealed in 38 s, f = 9.38060. Structure annealed in 38 s, f = 9.30206. Structure annealed in 38 s, f = 7.91426. Structure annealed in 38 s, f = 7.85751. Structure annealed in 38 s, f = 7.86281. Structure annealed in 39 s, f = 7.27317. Structure annealed in 39 s, f = 6.92126. Structure annealed in 38 s, f = 9.04845. Structure annealed in 39 s, f = 6.08868. Structure annealed in 38 s, f = 6.49896. Structure annealed in 38 s, f = 9.08411. Structure annealed in 39 s, f = 9.72798. Structure annealed in 38 s, f = 8.44072. Structure annealed in 39 s, f = 12.0061. Structure annealed in 39 s, f = 9.02793. Structure annealed in 39 s, f = 8.67900. Structure annealed in 39 s, f = 8.79291. Structure annealed in 31 s, f = 8.86219. Structure annealed in 38 s, f = 8.32773. Structure annealed in 38 s, f = 7.94563. Structure annealed in 38 s, f = 9.02611. Structure annealed in 38 s, f = 6.41762. Structure annealed in 38 s, f = 6.30814. Structure annealed in 38 s, f = 10.8708. Structure annealed in 38 s, f = 7.28062. Structure annealed in 38 s, f = 7.65972. Structure annealed in 38 s, f = 7.13945. Structure annealed in 38 s, f = 7.95540. Structure annealed in 38 s, f = 10.4563. Structure annealed in 38 s, f = 9.60574. Structure annealed in 38 s, f = 6.79432. Structure annealed in 39 s, f = 7.53668. Structure annealed in 39 s, f = 9.42896. Structure annealed in 39 s, f = 7.26044. Structure annealed in 38 s, f = 11.3064. Structure annealed in 38 s, f = 6.61982. Structure annealed in 38 s, f = 15.4853. Structure annealed in 39 s, f = 7.90880. Structure annealed in 38 s, f = 11.2483. Structure annealed in 39 s, f = 6.72799. Structure annealed in 31 s, f = 7.25654. Structure annealed in 31 s, f = 9.67648. Structure annealed in 31 s, f = 21.4874. Structure annealed in 31 s, f = 11.7038. 100 structures finished in 189 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 5.37 61 19.3 0.53 5 8.6 0.26 3 91.0 8.29 2 5.40 72 19.5 0.47 3 8.7 0.27 2 74.7 6.69 3 5.82 86 21.6 0.46 3 9.8 0.24 4 95.3 7.57 4 6.09 74 20.7 0.49 3 9.3 0.22 5 100.4 10.82 5 6.31 69 20.3 0.88 3 9.7 0.33 2 75.6 8.92 6 6.31 77 21.9 0.58 2 10.4 0.22 3 88.3 7.76 7 6.37 78 21.8 0.57 5 9.2 0.28 4 84.8 7.54 8 6.38 85 22.1 0.58 2 9.3 0.23 4 103.6 7.64 9 6.42 83 22.6 0.62 2 9.8 0.24 6 104.5 6.91 10 6.50 76 20.9 0.69 4 9.3 0.24 2 93.0 7.36 11 6.62 78 21.9 0.80 3 9.2 0.28 2 88.6 7.61 12 6.73 89 23.8 0.46 3 10.1 0.26 5 108.1 7.33 13 6.79 80 23.0 0.44 4 11.7 0.27 3 98.5 8.88 14 6.81 96 24.3 0.61 3 10.3 0.27 2 85.6 8.63 15 6.92 71 20.9 0.99 2 9.4 0.23 3 89.7 7.40 16 6.93 78 21.5 1.09 1 9.0 0.21 3 95.8 9.65 17 7.03 75 21.1 0.79 4 10.7 0.31 4 98.8 6.54 18 7.14 83 22.6 0.58 5 11.2 0.23 6 114.9 8.69 19 7.26 93 25.4 0.51 3 10.5 0.27 4 106.9 7.50 20 7.26 97 25.1 0.58 3 10.5 0.23 3 99.3 7.42 Ave 6.52 80 22.0 0.64 3 9.8 0.25 4 94.9 7.96 +/- 0.53 9 1.6 0.18 1 0.8 0.03 1 10.2 1.02 Min 5.37 61 19.3 0.44 1 8.6 0.21 2 74.7 6.54 Max 7.26 97 25.4 1.09 5 11.7 0.33 6 114.9 10.82 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 1956 upper limits, 2540 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append Peak list "c13no_ed.peaks" read, 2572 peaks, 373 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4531 peaks set. - candid:loadlists: peaks select none 0 of 4531 peaks, 0 of 4531 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4531 peaks deleted. - candid:loadlists: peaks select "! *, *" 4531 of 4531 peaks, 4531 of 4531 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 : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 1544 with multiple volume contributions : 0 eliminated by violation filter : 13 Peaks: selected : 1739 without assignment : 193 with assignment : 1546 with unique assignment : 1546 with multiple assignment : 0 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1546 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.3 HD22 ASN 12 3.6 HN PHE 16 2.9 HN TYR 22 3.6 HN LEU 31 2.7 HN LYS+ 32 2.9 HB2 MET 46 2.7 HA GLN 49 14.4 HA LEU 50 3.0 HN GLY 53 2.6 HN GLN 56 5.5 HN GLY 59 3.8 HN GLY 72 4.0 HN VAL 97 2.6 HN TRP 117 2.7 HN LYS+ 118 3.0 Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 2177 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 2572 without assignment : 77 with assignment : 2495 with unique assignment : 2495 with multiple assignment : 0 with reference assignment : 373 with identical reference assignment : 358 with compatible reference assignment : 0 with incompatible reference assignment : 15 with additional reference assignment : 0 with additional assignment : 2122 Atoms with eliminated volume contribution > 2.5: HG2 ARG+ 47 4.3 HA GLN 49 4.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 189 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 220 without assignment : 21 with assignment : 199 with unique assignment : 199 with multiple assignment : 0 with reference assignment : 21 with identical reference assignment : 21 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 178 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1739 of 4531 peaks, 1739 of 4531 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.91E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2572 of 4531 peaks, 2572 of 4531 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.00E+07 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4531 peaks, 220 of 4531 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.98E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 4531 peaks deleted. - candid: peaks select ** 4531 of 4531 peaks, 4531 of 4531 assignments selected. - candid: peaks select " ** list=1" 1739 of 4531 peaks, 1739 of 4531 assignments selected. - candid: write peaks n15no_ed-cycle7.peaks Peak list "n15no_ed-cycle7.peaks" written, 1739 peaks, 1425 assignments. - candid: write peaks n15no_ed-cycle7-ref.peaks reference Peak list "n15no_ed-cycle7-ref.peaks" written, 1739 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.79E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1298 upper limits added, 0/272 at lower/upper bound, average 4.65 A. - candid: write upl n15no_ed-cycle7.upl Distance constraint file "n15no_ed-cycle7.upl" written, 1298 upper limits, 1298 assignments. - candid: caltab Distance constraints: -2.99 A: 10 0.8% 3.00-3.99 A: 274 21.1% 4.00-4.99 A: 516 39.8% 5.00-5.99 A: 498 38.4% 6.00- A: 0 0.0% All: 1298 100.0% - candid: peaks select " ** list=2" 2572 of 4531 peaks, 2572 of 4531 assignments selected. - candid: write peaks c13no_ed-cycle7.peaks Peak list "c13no_ed-cycle7.peaks" written, 2572 peaks, 2382 assignments. - candid: write peaks c13no_ed-cycle7-ref.peaks reference Peak list "c13no_ed-cycle7-ref.peaks" written, 2572 peaks, 373 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 2008 upper limits added, 26/20 at lower/upper bound, average 3.93 A. - candid: write upl c13no_ed-cycle7.upl Distance constraint file "c13no_ed-cycle7.upl" written, 2008 upper limits, 2008 assignments. - candid: caltab Distance constraints: -2.99 A: 157 7.8% 3.00-3.99 A: 931 46.4% 4.00-4.99 A: 790 39.3% 5.00-5.99 A: 130 6.5% 6.00- A: 0 0.0% All: 2008 100.0% - candid: peaks select " ** list=3" 220 of 4531 peaks, 220 of 4531 assignments selected. - candid: write peaks c13noar_ed-cycle7.peaks Peak list "c13noar_ed-cycle7.peaks" written, 220 peaks, 184 assignments. - candid: write peaks c13noar_ed-cycle7-ref.peaks reference Peak list "c13noar_ed-cycle7-ref.peaks" written, 220 peaks, 21 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.84E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 162 upper limits added, 1/3 at lower/upper bound, average 4.34 A. - candid: write upl c13noar_ed-cycle7.upl Distance constraint file "c13noar_ed-cycle7.upl" written, 162 upper limits, 162 assignments. - candid: caltab Distance constraints: -2.99 A: 11 6.8% 3.00-3.99 A: 32 19.8% 4.00-4.99 A: 90 55.6% 5.00-5.99 A: 29 17.9% 6.00- A: 0 0.0% All: 162 100.0% - candid: distance delete 162 distance constraints deleted. - candid: read upl n15no_ed-cycle7.upl append Distance constraint file "n15no_ed-cycle7.upl" read, 1298 upper limits, 1298 assignments. - candid: read upl c13no_ed-cycle7.upl append Distance constraint file "c13no_ed-cycle7.upl" read, 2008 upper limits, 2008 assignments. - candid: distance unique 1060 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle7.upl append Distance constraint file "c13noar_ed-cycle7.upl" read, 162 upper limits, 162 assignments. - candid: distance unique 82 duplicate distance constraints deleted. - candid: distance multiple 604 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1722 upper limits, 1722 assignments. - candid: caltab Distance constraints: -2.99 A: 24 1.4% 3.00-3.99 A: 506 29.4% 4.00-4.99 A: 710 41.2% 5.00-5.99 A: 482 28.0% 6.00- A: 0 0.0% All: 1722 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 1722 upper limits, 1722 assignments. - CANDID:ANNEAL: read aco celeg.aco Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 28 s, f = 6.00577. Structure annealed in 34 s, f = 7.31888. Structure annealed in 35 s, f = 6.09157. Structure annealed in 35 s, f = 7.28606. Structure annealed in 35 s, f = 8.65899. Structure annealed in 35 s, f = 22.5222. Structure annealed in 34 s, f = 9.28356. Structure annealed in 35 s, f = 7.38417. Structure annealed in 35 s, f = 7.65971. Structure annealed in 35 s, f = 6.74092. Structure annealed in 34 s, f = 10.2425. Structure annealed in 34 s, f = 11.4434. Structure annealed in 34 s, f = 27.1980. Structure annealed in 34 s, f = 7.71874. Structure annealed in 34 s, f = 9.50720. Structure annealed in 34 s, f = 7.65322. Structure annealed in 34 s, f = 9.52357. Structure annealed in 35 s, f = 5.90307. Structure annealed in 35 s, f = 8.52589. Structure annealed in 35 s, f = 4.82879. Structure annealed in 35 s, f = 7.11124. Structure annealed in 34 s, f = 13.3603. Structure annealed in 34 s, f = 6.93965. Structure annealed in 27 s, f = 7.54469. Structure annealed in 28 s, f = 4.43875. Structure annealed in 28 s, f = 6.99127. Structure annealed in 34 s, f = 10.7614. Structure annealed in 34 s, f = 7.20374. Structure annealed in 34 s, f = 5.51849. Structure annealed in 34 s, f = 8.42293. Structure annealed in 34 s, f = 8.31040. Structure annealed in 34 s, f = 7.50000. Structure annealed in 34 s, f = 8.39929. Structure annealed in 34 s, f = 6.32773. Structure annealed in 34 s, f = 5.24909. Structure annealed in 34 s, f = 5.84294. Structure annealed in 34 s, f = 7.45717. Structure annealed in 34 s, f = 8.92719. Structure annealed in 34 s, f = 9.72043. Structure annealed in 35 s, f = 4.45770. Structure annealed in 35 s, f = 4.72492. Structure annealed in 34 s, f = 5.45959. Structure annealed in 34 s, f = 7.30170. Structure annealed in 34 s, f = 7.45541. Structure annealed in 34 s, f = 5.09890. Structure annealed in 34 s, f = 10.9337. Structure annealed in 35 s, f = 10.8499. Structure annealed in 35 s, f = 5.64509. Structure annealed in 28 s, f = 5.28335. Structure annealed in 28 s, f = 10.5169. Structure annealed in 28 s, f = 9.10378. Structure annealed in 34 s, f = 5.78380. Structure annealed in 34 s, f = 7.72744. Structure annealed in 34 s, f = 32.8794. Structure annealed in 34 s, f = 6.50415. Structure annealed in 34 s, f = 7.63689. Structure annealed in 34 s, f = 5.25858. Structure annealed in 34 s, f = 6.06668. Structure annealed in 35 s, f = 13.9558. Structure annealed in 34 s, f = 6.65137. Structure annealed in 36 s, f = 6.76700. Structure annealed in 34 s, f = 25.7898. Structure annealed in 35 s, f = 7.66282. Structure annealed in 35 s, f = 8.80428. Structure annealed in 34 s, f = 6.28639. Structure annealed in 34 s, f = 5.83157. Structure annealed in 35 s, f = 8.93104. Structure annealed in 34 s, f = 8.00305. Structure annealed in 34 s, f = 7.38345. Structure annealed in 34 s, f = 6.94740. Structure annealed in 35 s, f = 5.34188. Structure annealed in 35 s, f = 9.19571. Structure annealed in 35 s, f = 22.7428. Structure annealed in 28 s, f = 6.98183. Structure annealed in 34 s, f = 5.97001. Structure annealed in 34 s, f = 5.25124. Structure annealed in 34 s, f = 9.39383. Structure annealed in 34 s, f = 7.24316. Structure annealed in 34 s, f = 9.05280. Structure annealed in 34 s, f = 12.0004. Structure annealed in 34 s, f = 4.87834. Structure annealed in 34 s, f = 8.39732. Structure annealed in 35 s, f = 7.07834. Structure annealed in 35 s, f = 4.73812. Structure annealed in 35 s, f = 23.2280. Structure annealed in 35 s, f = 5.15583. Structure annealed in 34 s, f = 8.29838. Structure annealed in 34 s, f = 6.55169. Structure annealed in 34 s, f = 9.23078. Structure annealed in 35 s, f = 15.1634. Structure annealed in 35 s, f = 4.78440. Structure annealed in 34 s, f = 7.95898. Structure annealed in 33 s, f = 7.81777. Structure annealed in 35 s, f = 5.74475. Structure annealed in 34 s, f = 9.17636. Structure annealed in 35 s, f = 7.46585. Structure annealed in 28 s, f = 9.03980. Structure annealed in 29 s, f = 30.0685. Structure annealed in 28 s, f = 11.1587. Structure annealed in 28 s, f = 9.31072. 100 structures finished in 169 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 4.44 52 16.4 0.52 3 7.8 0.22 4 77.1 7.45 2 4.46 64 17.2 0.52 1 7.2 0.24 5 74.7 6.49 3 4.72 56 16.9 0.55 2 7.2 0.23 4 84.2 10.46 4 4.74 46 15.4 0.55 2 7.8 0.27 5 102.0 7.42 5 4.78 56 16.6 0.46 4 8.2 0.25 4 92.0 6.98 6 4.83 57 16.9 0.52 1 7.5 0.21 4 94.9 8.52 7 4.88 72 18.6 0.55 1 7.0 0.21 6 100.4 8.12 8 5.10 57 17.4 0.86 2 6.9 0.21 4 75.2 8.22 9 5.15 60 16.9 0.76 1 7.9 0.21 5 79.2 8.61 10 5.25 65 17.8 0.54 0 8.7 0.20 4 113.2 9.98 11 5.25 58 17.2 0.50 2 8.4 0.21 5 105.2 9.67 12 5.26 66 18.3 0.86 1 6.0 0.22 4 80.1 8.11 13 5.28 63 17.8 0.44 2 8.2 0.21 3 74.5 6.85 14 5.34 77 19.9 0.53 0 7.8 0.19 3 88.9 9.26 15 5.46 68 18.7 0.75 2 8.4 0.28 2 89.4 8.82 16 5.52 68 19.1 0.74 0 7.2 0.17 3 79.1 8.28 17 5.65 78 19.7 0.51 1 9.6 0.21 4 78.1 8.19 18 5.74 71 19.1 0.87 3 7.0 0.21 3 96.0 9.50 19 5.78 75 19.0 0.78 0 8.2 0.16 6 94.1 9.56 20 5.83 63 19.0 0.60 3 8.6 0.30 4 81.1 9.27 Ave 5.17 64 17.9 0.62 2 7.8 0.22 4 88.0 8.49 +/- 0.41 8 1.2 0.14 1 0.8 0.03 1 11.1 1.06 Min 4.44 46 15.4 0.44 0 6.0 0.16 2 74.5 6.49 Max 5.83 78 19.9 0.87 4 9.6 0.30 6 113.2 10.46 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 15-Dec-2003 15:41:48