___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. Sequence file "at3g01050.seq" read, 126 residues. cyana> - CANDID: candid peaks=c13no_unfold2,c13no_ar,n15no prot=at3g01050 calculation=AN NEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no prot=at3g01050 ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 HIS+ 4 4.366 1.200 3.990 HB3 HIS+ 5 3.997 1.200 3.990 HB3 HIS+ 14 4.210 1.200 3.990 NE ARG+ 53 110.141 78.960 89.300 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 CG ASN 89 174.032 174.350 178.700 ND2 ASN 89 126.621 104.000 119.430 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 CE LYS+ 120 29.861 38.700 44.100 13 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_ar Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 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 : n15no Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN ALA 11 8.212 8.217 0.051 7 NE2 GLN 16 110.015 122.546 12.732 6 HE21 GLN 16 7.052 7.057 1.057 3 HE22 GLN 16 7.625 8.083 0.487 6 HB3 PRO 31 2.021 3.472 1.451 1 HB3 ASP- 36 2.581 2.581 0.059 2 HN LYS+ 44 7.887 7.896 0.056 7 HA ILE 48 3.688 3.688 0.274 2 HN VAL 62 8.756 8.752 0.044 9 HA VAL 73 4.367 4.368 0.202 2 HG LEU 74 1.127 1.127 0.421 2 HN LYS+ 78 7.584 7.592 0.042 8 HN SER 88 8.115 8.116 0.054 10 HN THR 106 8.253 8.264 0.043 8 14 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 30 1 -0.201 HA VAL 73 32 1 -0.421 HG LEU 74 84 1 0.058 HB3 ASP- 36 216 1 0.202 HA VAL 73 248 1 -0.051 HN ALA 11 332 1 0.471 HE22 GLN 16 332 2 0.484 HE22 GLN 16 332 3 12.531 NE2 GLN 16 337 2 1.057 HE21 GLN 16 337 3 12.531 NE2 GLN 16 347 2 0.487 HE22 GLN 16 347 3 12.732 NE2 GLN 16 363 2 0.444 HE22 GLN 16 363 3 12.563 NE2 GLN 16 387 1 -0.034 HN HIS+ 8 392 1 0.420 HG LEU 74 557 1 -0.043 HN THR 106 625 1 -0.054 HN SER 88 635 1 -0.037 HN ASN 15 666 2 0.044 HN VAL 62 760 1 -0.056 HN LYS+ 44 793 2 0.048 HN SER 88 837 1 -0.059 HB3 ASP- 36 927 1 0.274 HA ILE 48 953 1 -0.274 HA ILE 48 1055 1 -0.042 HN LYS+ 78 1102 1 1.451 HB3 PRO 31 27 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4830 of 8512 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.24E+06 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 890 upper limits added, 15/0 at lower/upper bound, average 3.66 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 890 upper limits, 3750 assignments. - candid: caltab Distance constraints: -2.99 A: 105 11.8% 3.00-3.99 A: 547 61.5% 4.00-4.99 A: 233 26.2% 5.00-5.99 A: 5 0.6% 6.00- A: 0 0.0% All: 890 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 418 of 8512 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.85E+06 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 3.41 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 72 upper limits, 248 assignments. - candid: caltab Distance constraints: -2.99 A: 8 11.1% 3.00-3.99 A: 63 87.5% 4.00-4.99 A: 1 1.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 3264 of 8512 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.24E+06 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 769 upper limits added, 1/1 at lower/upper bound, average 3.92 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 769 upper limits, 2895 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.9% 3.00-3.99 A: 424 55.1% 4.00-4.99 A: 308 40.1% 5.00-5.99 A: 15 2.0% 6.00- A: 0 0.0% All: 769 100.0% - candid: distance delete 2895 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 890 upper limits, 3750 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 72 upper limits, 248 assignments. - candid: distance unique 10 duplicate distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 769 upper limits, 2895 assignments. - candid: distance unique 74 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 386 of 1647 distance constraints, 1840 of 6650 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 386 constraints: 2 unchanged, 384 combined, 0 deleted. - candid: distance select "*, *" 1647 of 1647 distance constraints, 8559 of 8559 assignments selected. - candid: distance multiple 383 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1264 upper limits, 7484 assignments. - candid: caltab Distance constraints: -2.99 A: 152 12.0% 3.00-3.99 A: 828 65.5% 4.00-4.99 A: 277 21.9% 5.00-5.99 A: 7 0.6% 6.00- A: 0 0.0% All: 1264 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1264 upper limits, 7484 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 120 s, f = 586.569. Structure annealed in 119 s, f = 656.161. Structure annealed in 119 s, f = 712.787. Structure annealed in 115 s, f = 532.773. Structure annealed in 122 s, f = 526.020. Structure annealed in 122 s, f = 622.843. Structure annealed in 118 s, f = 604.399. Structure annealed in 122 s, f = 683.828. Structure annealed in 122 s, f = 647.451. Structure annealed in 120 s, f = 727.208. Structure annealed in 120 s, f = 556.571. Structure annealed in 121 s, f = 555.981. Structure annealed in 121 s, f = 582.565. Structure annealed in 122 s, f = 642.645. Structure annealed in 121 s, f = 513.637. Structure annealed in 123 s, f = 510.945. Structure annealed in 125 s, f = 593.743. Structure annealed in 124 s, f = 620.033. Structure annealed in 123 s, f = 620.910. Structure annealed in 125 s, f = 609.562. Structure annealed in 120 s, f = 480.843. Structure annealed in 126 s, f = 657.495. Structure annealed in 124 s, f = 784.208. Structure annealed in 121 s, f = 634.525. Structure annealed in 131 s, f = 542.535. Structure annealed in 125 s, f = 644.101. Structure annealed in 121 s, f = 514.908. Structure annealed in 127 s, f = 550.814. Structure annealed in 123 s, f = 591.492. Structure annealed in 125 s, f = 696.033. Structure annealed in 123 s, f = 573.609. Structure annealed in 121 s, f = 544.792. Structure annealed in 124 s, f = 705.814. Structure annealed in 120 s, f = 641.335. Structure annealed in 123 s, f = 513.125. Structure annealed in 123 s, f = 460.012. Structure annealed in 122 s, f = 540.512. Structure annealed in 126 s, f = 667.962. Structure annealed in 127 s, f = 633.582. Structure annealed in 125 s, f = 523.743. Structure annealed in 125 s, f = 778.663. Structure annealed in 126 s, f = 538.064. Structure annealed in 127 s, f = 681.087. Structure annealed in 126 s, f = 663.595. Structure annealed in 130 s, f = 613.595. Structure annealed in 120 s, f = 639.065. Structure annealed in 122 s, f = 659.443. Structure annealed in 121 s, f = 602.637. Structure annealed in 123 s, f = 795.107. Structure annealed in 124 s, f = 628.180. Structure annealed in 123 s, f = 579.223. Structure annealed in 124 s, f = 581.731. Structure annealed in 119 s, f = 635.785. Structure annealed in 124 s, f = 613.247. Structure annealed in 124 s, f = 513.100. Structure annealed in 126 s, f = 585.500. Structure annealed in 126 s, f = 612.188. Structure annealed in 124 s, f = 622.687. Structure annealed in 126 s, f = 522.274. Structure annealed in 128 s, f = 747.721. Structure annealed in 125 s, f = 565.157. Structure annealed in 125 s, f = 597.668. Structure annealed in 123 s, f = 671.181. Structure annealed in 122 s, f = 688.975. Structure annealed in 123 s, f = 653.581. Structure annealed in 122 s, f = 507.556. Structure annealed in 122 s, f = 585.731. Structure annealed in 123 s, f = 497.080. Structure annealed in 124 s, f = 625.075. Structure annealed in 127 s, f = 515.515. Structure annealed in 128 s, f = 565.627. Structure annealed in 125 s, f = 556.809. Structure annealed in 124 s, f = 443.169. Structure annealed in 124 s, f = 451.494. Structure annealed in 122 s, f = 624.329. Structure annealed in 125 s, f = 506.208. Structure annealed in 126 s, f = 616.021. Structure annealed in 126 s, f = 629.998. Structure annealed in 124 s, f = 644.323. Structure annealed in 124 s, f = 489.041. Structure annealed in 118 s, f = 589.000. Structure annealed in 120 s, f = 661.398. Structure annealed in 119 s, f = 532.982. Structure annealed in 117 s, f = 556.431. Structure annealed in 119 s, f = 648.282. Structure annealed in 120 s, f = 787.926. Structure annealed in 120 s, f = 611.641. Structure annealed in 119 s, f = 616.890. Structure annealed in 127 s, f = 673.505. Structure annealed in 121 s, f = 637.322. Structure annealed in 123 s, f = 611.048. Structure annealed in 125 s, f = 580.135. Structure annealed in 114 s, f = 606.803. Structure annealed in 122 s, f = 638.473. Structure annealed in 123 s, f = 649.042. Structure annealed in 120 s, f = 521.284. Structure annealed in 120 s, f = 461.881. Structure annealed in 120 s, f = 609.218. Structure annealed in 116 s, f = 550.228. Structure annealed in 119 s, f = 492.620. 100 structures finished in 6074 s (60 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 1 443.17 33 262.2 3.76 302 158.8 0.82 71 1539.3 99.71 2 451.49 26 276.0 2.87 312 166.5 0.87 71 1573.7 52.09 3 460.01 28 262.3 2.99 284 158.3 0.78 81 2002.5105.14 4 461.86 31 266.8 2.83 335 188.8 1.00 71 1493.6 50.09 5 480.05 34 269.3 3.23 307 165.9 0.87 72 1725.5 67.23 6 489.04 37 274.8 3.22 292 164.4 0.99 73 1795.4 68.87 7 492.62 32 278.4 3.80 313 172.7 0.96 70 1657.7 78.70 8 497.08 38 277.1 3.05 302 166.9 1.14 76 1886.5 87.70 9 506.21 33 273.5 3.73 329 176.5 1.03 78 1963.7120.64 10 507.56 47 287.9 2.78 331 182.7 1.18 70 1401.8 92.17 11 510.95 35 295.2 3.13 341 187.1 1.03 68 1578.0 68.83 12 513.10 31 289.3 3.65 332 182.9 0.94 71 1723.8 94.35 13 513.12 35 290.1 2.87 301 167.0 1.14 62 1639.9128.07 14 513.64 37 279.3 3.39 400 213.3 0.85 72 1705.7 87.18 15 514.91 26 276.8 2.79 401 215.2 1.00 76 1823.0107.54 16 515.51 41 285.9 3.63 356 189.7 0.84 68 1459.0112.84 17 521.28 41 296.3 3.77 313 172.6 1.11 68 1690.3 67.62 18 522.27 30 276.9 3.07 344 188.8 1.08 77 1859.3125.29 19 523.74 31 296.9 2.94 351 192.8 1.02 68 1696.6 81.19 20 526.02 35 284.7 2.90 375 198.5 1.04 76 1771.7 76.48 Ave 498.18 34 280.0 3.22 331 180.5 0.98 72 1699.4 88.59 +/- 25.05 5 10.3 0.36 32 16.1 0.11 4 158.7 22.49 Min 443.17 26 262.2 2.78 284 158.3 0.78 62 1401.8 50.09 Max 526.02 47 296.9 3.80 401 215.2 1.18 81 2002.5128.07 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 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, 1264 upper limits, 7484 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 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 : 1897 with diagonal assignment : 183 without assignment possibility : 622 with one assignment possibility : 33 with multiple assignment possibilities : 1059 with given assignment possibilities : 0 with unique volume contribution : 179 with multiple volume contributions : 913 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 768 with assignment : 1129 with unique assignment : 304 with multiple assignment : 825 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 : 1129 Atoms with eliminated volume contribution > 2.5: HA HIS+ 4 2.8 HB2 HIS+ 8 6.6 QB ALA 33 2.6 HA1 GLY 58 7.7 HB VAL 62 3.0 QG2 VAL 62 3.7 HN LYS+ 66 2.7 HB3 SER 69 3.0 HA VAL 73 2.7 HG LEU 74 6.8 HG3 ARG+ 84 4.3 HA ASN 89 10.8 QD1 ILE 100 3.0 QG2 ILE 101 7.1 QD1 ILE 101 4.4 HG3 LYS+ 108 3.0 QG2 VAL 125 3.0 HB3 MET 126 2.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 24 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 36 with multiple assignment : 50 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 5 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 136 without assignment possibility : 155 with one assignment possibility : 26 with multiple assignment possibilities : 795 with given assignment possibilities : 0 with unique volume contribution : 184 with multiple volume contributions : 637 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 203 with assignment : 909 with unique assignment : 292 with multiple assignment : 617 with reference assignment : 601 with identical reference assignment : 230 with compatible reference assignment : 340 with incompatible reference assignment : 26 with additional reference assignment : 5 with additional assignment : 313 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 3.0 HN ALA 11 3.0 HA ASN 89 7.3 HN LYS+ 113 4.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 5137 of 8618 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.28E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 407 of 8618 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.12E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 3074 of 8618 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 8618 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4797 of 7951 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.36E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 911 upper limits added, 2/468 at lower/upper bound, average 5.16 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 911 upper limits, 3738 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 27 3.0% 4.00-4.99 A: 218 23.9% 5.00-5.99 A: 662 72.7% 6.00- A: 0 0.0% All: 911 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 399 of 7951 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.68E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/13 at lower/upper bound, average 4.93 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 71 upper limits, 228 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.5% 4.00-4.99 A: 27 38.0% 5.00-5.99 A: 38 53.5% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2755 of 7951 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.33E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 733 upper limits added, 0/11 at lower/upper bound, average 4.24 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 733 upper limits, 2350 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 225 30.7% 4.00-4.99 A: 442 60.3% 5.00-5.99 A: 59 8.0% 6.00- A: 0 0.0% All: 733 100.0% - candid: distance delete 2350 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 911 upper limits, 3738 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 71 upper limits, 228 assignments. - candid: distance unique 25 duplicate distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 733 upper limits, 2350 assignments. - candid: distance unique 96 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 305 of 1594 distance constraints, 1551 of 6063 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 305 constraints: 1 unchanged, 304 combined, 0 deleted. - candid: distance select "*, *" 1594 of 1594 distance constraints, 7610 of 7610 assignments selected. - candid: distance multiple 535 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1059 upper limits, 6261 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 193 18.2% 4.00-4.99 A: 574 54.2% 5.00-5.99 A: 288 27.2% 6.00- A: 0 0.0% All: 1059 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1059 upper limits, 6261 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 84 s, f = 92.8923. Structure annealed in 84 s, f = 80.4086. Structure annealed in 84 s, f = 85.4388. Structure annealed in 82 s, f = 123.069. Structure annealed in 85 s, f = 77.6249. Structure annealed in 85 s, f = 110.404. Structure annealed in 83 s, f = 144.772. Structure annealed in 86 s, f = 114.222. Structure annealed in 86 s, f = 80.4406. Structure annealed in 84 s, f = 77.7898. Structure annealed in 85 s, f = 151.260. Structure annealed in 88 s, f = 117.255. Structure annealed in 83 s, f = 95.2861. Structure annealed in 84 s, f = 59.2375. Structure annealed in 85 s, f = 94.0104. Structure annealed in 84 s, f = 73.5464. Structure annealed in 86 s, f = 70.7557. Structure annealed in 87 s, f = 121.460. Structure annealed in 86 s, f = 117.811. Structure annealed in 85 s, f = 112.703. Structure annealed in 85 s, f = 71.6234. Structure annealed in 84 s, f = 77.3985. Structure annealed in 84 s, f = 102.798. Structure annealed in 87 s, f = 113.912. Structure annealed in 85 s, f = 91.5636. Structure annealed in 85 s, f = 114.304. Structure annealed in 87 s, f = 102.064. Structure annealed in 87 s, f = 76.8115. Structure annealed in 84 s, f = 83.8108. Structure annealed in 82 s, f = 135.525. Structure annealed in 88 s, f = 100.593. Structure annealed in 86 s, f = 105.960. Structure annealed in 84 s, f = 96.7504. Structure annealed in 84 s, f = 67.6983. Structure annealed in 86 s, f = 90.1597. Structure annealed in 86 s, f = 57.5147. Structure annealed in 87 s, f = 105.180. Structure annealed in 88 s, f = 68.6406. Structure annealed in 85 s, f = 71.5451. Structure annealed in 85 s, f = 122.930. Structure annealed in 84 s, f = 74.4008. Structure annealed in 86 s, f = 71.3530. Structure annealed in 86 s, f = 87.5035. Structure annealed in 86 s, f = 66.1469. Structure annealed in 85 s, f = 89.3651. Structure annealed in 87 s, f = 105.794. Structure annealed in 86 s, f = 115.210. Structure annealed in 85 s, f = 95.0246. Structure annealed in 85 s, f = 76.0079. Structure annealed in 87 s, f = 105.433. Structure annealed in 86 s, f = 100.823. Structure annealed in 86 s, f = 96.0672. Structure annealed in 85 s, f = 85.0960. Structure annealed in 85 s, f = 94.7511. Structure annealed in 84 s, f = 67.4289. Structure annealed in 86 s, f = 138.672. Structure annealed in 86 s, f = 88.9158. Structure annealed in 82 s, f = 113.965. Structure annealed in 85 s, f = 90.2885. Structure annealed in 83 s, f = 71.5893. Structure annealed in 83 s, f = 69.0164. Structure annealed in 84 s, f = 96.0828. Structure annealed in 85 s, f = 65.9422. Structure annealed in 85 s, f = 83.7493. Structure annealed in 85 s, f = 103.138. Structure annealed in 85 s, f = 86.2765. Structure annealed in 84 s, f = 109.812. Structure annealed in 86 s, f = 96.0136. Structure annealed in 87 s, f = 102.484. Structure annealed in 86 s, f = 129.674. Structure annealed in 85 s, f = 112.029. Structure annealed in 85 s, f = 113.944. Structure annealed in 86 s, f = 138.370. Structure annealed in 86 s, f = 131.970. Structure annealed in 87 s, f = 106.109. Structure annealed in 84 s, f = 83.2163. Structure annealed in 84 s, f = 103.101. Structure annealed in 85 s, f = 83.9240. Structure annealed in 83 s, f = 67.7920. Structure annealed in 85 s, f = 77.2345. Structure annealed in 82 s, f = 76.4608. Structure annealed in 86 s, f = 133.193. Structure annealed in 82 s, f = 99.8228. Structure annealed in 86 s, f = 71.4382. Structure annealed in 84 s, f = 83.5689. Structure annealed in 85 s, f = 94.8196. Structure annealed in 86 s, f = 102.543. Structure annealed in 87 s, f = 117.134. Structure annealed in 82 s, f = 67.9065. Structure annealed in 86 s, f = 113.246. Structure annealed in 85 s, f = 111.738. Structure annealed in 87 s, f = 129.002. Structure annealed in 86 s, f = 95.5298. Structure annealed in 85 s, f = 109.048. Structure annealed in 85 s, f = 59.4991. Structure annealed in 82 s, f = 66.9316. Structure annealed in 86 s, f = 82.9287. Structure annealed in 84 s, f = 99.2620. Structure annealed in 87 s, f = 93.9868. Structure annealed in 85 s, f = 90.8953. 100 structures finished in 4218 s (42 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 57.51 7 57.4 1.47 38 38.1 0.51 46 683.5 28.90 2 59.24 7 56.0 1.31 43 41.4 0.48 36 620.4 38.77 3 59.50 5 61.3 1.16 53 44.2 0.60 45 622.8 35.00 4 65.94 7 54.9 1.77 55 48.6 0.45 50 781.2 41.92 5 66.16 8 58.3 2.01 48 36.6 0.59 48 759.2 36.37 6 66.93 9 60.7 1.28 46 39.1 0.71 45 735.7 37.49 7 67.43 11 61.6 1.63 52 43.8 0.53 45 721.7 37.32 8 67.70 7 61.8 1.29 39 42.2 0.52 56 827.1 39.77 9 67.79 9 61.4 1.56 51 45.8 0.51 46 729.1 43.12 10 67.91 8 62.1 1.55 50 45.5 0.50 45 696.8 39.78 11 68.64 9 61.9 1.50 51 47.8 0.60 45 697.4 39.20 12 69.02 7 61.8 1.65 41 37.1 0.60 46 798.7 54.14 13 70.76 9 59.9 1.20 50 44.9 0.66 46 801.3 50.44 14 71.35 8 66.0 1.63 63 48.3 0.63 45 707.4 41.09 15 71.44 9 63.5 1.74 51 46.0 0.47 50 745.9 55.11 16 71.54 10 63.0 1.73 40 38.5 0.39 49 751.9 37.73 17 71.59 11 65.3 1.41 54 48.0 0.58 47 726.5 34.12 18 71.62 8 65.2 1.78 52 44.4 0.49 45 744.3 42.89 19 73.55 6 57.4 1.82 58 48.4 0.62 53 869.1 37.03 20 74.40 11 64.3 1.41 50 43.8 0.59 50 807.3 40.95 Ave 68.00 8 61.2 1.55 49 43.6 0.55 47 741.4 40.56 +/- 4.53 2 3.0 0.22 6 3.9 0.08 4 61.2 6.25 Min 57.51 5 54.9 1.16 38 36.6 0.39 36 620.4 28.90 Max 74.40 11 66.0 2.01 63 48.6 0.71 56 869.1 55.11 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1059 upper limits, 6261 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 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 : 1897 with diagonal assignment : 183 without assignment possibility : 622 with one assignment possibility : 33 with multiple assignment possibilities : 1059 with given assignment possibilities : 0 with unique volume contribution : 388 with multiple volume contributions : 704 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 797 with assignment : 1100 with unique assignment : 504 with multiple assignment : 596 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 : 1100 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.4 QD1 LEU 9 7.1 QD2 LEU 23 6.0 QB ALA 33 4.3 HA LYS+ 44 4.8 HA ILE 48 3.7 HA1 GLY 58 4.9 QG2 VAL 62 2.6 HN LYS+ 66 3.8 HB3 SER 69 4.0 HA VAL 73 2.5 HG LEU 74 8.3 QD1 LEU 74 4.0 HB3 ASP- 82 2.6 HG3 ARG+ 84 3.0 HB2 PRO 86 4.3 HA ASN 89 10.4 QD1 ILE 100 4.0 QG2 ILE 101 7.1 QD1 ILE 101 5.5 HE22 GLN 102 3.0 QB ALA 103 2.6 HB3 ASP- 115 2.8 QG2 VAL 125 3.0 HB3 MET 126 2.7 HG3 MET 126 2.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 42 with multiple volume contributions : 36 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 55 with multiple assignment : 28 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 136 without assignment possibility : 155 with one assignment possibility : 26 with multiple assignment possibilities : 795 with given assignment possibilities : 0 with unique volume contribution : 402 with multiple volume contributions : 419 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 231 with assignment : 881 with unique assignment : 506 with multiple assignment : 375 with reference assignment : 601 with identical reference assignment : 369 with compatible reference assignment : 200 with incompatible reference assignment : 24 with additional reference assignment : 8 with additional assignment : 288 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 6.0 HN HIS+ 6 3.0 HN ALA 11 3.0 HN HIS+ 14 4.0 HN SER 69 3.0 HA ASN 89 6.5 HN LYS+ 113 4.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 3182 of 5195 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.79E+07 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 291 of 5195 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1722 of 5195 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 5195 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2979 of 4903 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.30E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 860 upper limits added, 2/321 at lower/upper bound, average 5.00 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 860 upper limits, 1869 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 56 6.5% 4.00-4.99 A: 292 34.0% 5.00-5.99 A: 507 59.0% 6.00- A: 0 0.0% All: 860 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 284 of 4903 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.90E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/1 at lower/upper bound, average 4.69 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 69 upper limits, 111 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.6% 4.00-4.99 A: 38 55.1% 5.00-5.99 A: 23 33.3% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1640 of 4903 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 712 upper limits added, 0/8 at lower/upper bound, average 4.23 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 712 upper limits, 1214 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 220 30.9% 4.00-4.99 A: 432 60.7% 5.00-5.99 A: 53 7.4% 6.00- A: 0 0.0% All: 712 100.0% - candid: distance delete 1214 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 860 upper limits, 1869 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 69 upper limits, 111 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 712 upper limits, 1214 assignments. - candid: distance unique 165 duplicate distance constraints deleted. - candid: distance multiple 476 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 940 upper limits, 2128 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 172 18.3% 4.00-4.99 A: 416 44.3% 5.00-5.99 A: 348 37.0% 6.00- A: 0 0.0% All: 940 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 940 upper limits, 2128 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 57 s, f = 126.944. Structure annealed in 57 s, f = 179.664. Structure annealed in 56 s, f = 113.678. Structure annealed in 55 s, f = 117.483. Structure annealed in 55 s, f = 107.035. Structure annealed in 56 s, f = 114.223. Structure annealed in 56 s, f = 193.815. Structure annealed in 57 s, f = 138.686. Structure annealed in 56 s, f = 131.028. Structure annealed in 57 s, f = 145.694. Structure annealed in 57 s, f = 123.885. Structure annealed in 56 s, f = 166.415. Structure annealed in 56 s, f = 119.551. Structure annealed in 56 s, f = 83.1865. Structure annealed in 56 s, f = 120.624. Structure annealed in 55 s, f = 88.4323. Structure annealed in 56 s, f = 139.258. Structure annealed in 54 s, f = 132.285. Structure annealed in 55 s, f = 137.244. Structure annealed in 55 s, f = 133.577. Structure annealed in 54 s, f = 133.188. Structure annealed in 54 s, f = 138.688. Structure annealed in 56 s, f = 196.199. Structure annealed in 56 s, f = 130.069. Structure annealed in 55 s, f = 129.821. Structure annealed in 56 s, f = 107.676. Structure annealed in 55 s, f = 138.861. Structure annealed in 54 s, f = 143.903. Structure annealed in 56 s, f = 98.0175. Structure annealed in 54 s, f = 136.469. Structure annealed in 56 s, f = 212.781. Structure annealed in 55 s, f = 170.648. Structure annealed in 55 s, f = 129.251. Structure annealed in 55 s, f = 100.671. Structure annealed in 56 s, f = 152.117. Structure annealed in 56 s, f = 115.612. Structure annealed in 54 s, f = 94.7218. Structure annealed in 56 s, f = 106.493. Structure annealed in 55 s, f = 102.779. Structure annealed in 56 s, f = 197.720. Structure annealed in 56 s, f = 130.042. Structure annealed in 56 s, f = 156.560. Structure annealed in 55 s, f = 113.542. Structure annealed in 55 s, f = 130.196. Structure annealed in 56 s, f = 141.446. Structure annealed in 55 s, f = 138.203. Structure annealed in 56 s, f = 125.742. Structure annealed in 54 s, f = 110.046. Structure annealed in 55 s, f = 147.843. Structure annealed in 55 s, f = 106.095. Structure annealed in 56 s, f = 108.883. Structure annealed in 55 s, f = 158.426. Structure annealed in 56 s, f = 147.203. Structure annealed in 54 s, f = 135.391. Structure annealed in 55 s, f = 176.407. Structure annealed in 55 s, f = 131.644. Structure annealed in 55 s, f = 135.398. Structure annealed in 56 s, f = 120.617. Structure annealed in 54 s, f = 145.817. Structure annealed in 55 s, f = 108.824. Structure annealed in 56 s, f = 112.790. Structure annealed in 55 s, f = 161.948. Structure annealed in 56 s, f = 185.818. Structure annealed in 55 s, f = 109.721. Structure annealed in 56 s, f = 150.137. Structure annealed in 56 s, f = 108.095. Structure annealed in 56 s, f = 135.690. Structure annealed in 54 s, f = 105.307. Structure annealed in 55 s, f = 130.873. Structure annealed in 57 s, f = 124.531. Structure annealed in 54 s, f = 136.250. Structure annealed in 54 s, f = 95.7843. Structure annealed in 55 s, f = 100.324. Structure annealed in 56 s, f = 135.158. Structure annealed in 56 s, f = 151.377. Structure annealed in 55 s, f = 117.024. Structure annealed in 55 s, f = 146.244. Structure annealed in 57 s, f = 111.935. Structure annealed in 56 s, f = 134.128. Structure annealed in 56 s, f = 128.210. Structure annealed in 55 s, f = 123.728. Structure annealed in 58 s, f = 147.880. Structure annealed in 56 s, f = 138.507. Structure annealed in 55 s, f = 132.545. Structure annealed in 55 s, f = 127.793. Structure annealed in 55 s, f = 107.247. Structure annealed in 55 s, f = 130.911. Structure annealed in 57 s, f = 128.947. Structure annealed in 55 s, f = 123.116. Structure annealed in 55 s, f = 104.484. Structure annealed in 56 s, f = 123.630. Structure annealed in 54 s, f = 117.611. Structure annealed in 55 s, f = 109.069. Structure annealed in 56 s, f = 190.461. Structure annealed in 54 s, f = 85.9405. Structure annealed in 58 s, f = 141.409. Structure annealed in 55 s, f = 168.002. Structure annealed in 56 s, f = 138.513. Structure annealed in 57 s, f = 126.372. Structure annealed in 58 s, f = 158.539. 100 structures finished in 2737 s (27 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 83.19 45 71.6 1.82 60 46.8 0.50 56 818.3 35.19 2 85.94 41 70.9 1.68 56 46.1 0.60 47 760.0 34.37 3 88.43 43 79.3 1.82 55 47.5 0.70 44 674.1 32.50 4 94.72 41 72.8 2.49 68 54.1 0.57 60 900.8 42.49 5 95.78 47 83.0 1.79 78 54.9 0.67 51 795.3 36.71 6 98.02 50 82.2 1.86 61 50.9 0.65 50 760.3 41.32 7 100.32 50 86.4 1.68 59 49.0 0.72 56 826.5 33.39 8 100.67 35 75.7 1.65 58 50.6 0.60 51 952.5 67.97 9 102.79 46 82.6 1.68 89 59.4 0.74 50 884.6 35.63 10 104.48 42 79.7 1.96 73 52.7 0.68 62 1034.6 48.65 11 105.31 48 84.4 1.53 97 61.5 0.73 50 793.7 35.01 12 106.10 53 86.5 1.61 86 62.2 0.64 54 822.8 39.67 13 106.49 38 76.7 1.86 66 50.7 0.70 59 1041.3 64.27 14 107.03 38 80.8 1.75 59 48.8 0.51 50 946.5 65.17 15 107.25 46 81.2 1.58 77 61.2 0.69 59 963.3 49.41 16 107.68 48 85.2 1.88 65 50.9 0.56 46 903.5 44.84 17 108.10 55 88.9 1.75 66 53.5 0.52 58 914.9 50.81 18 108.82 47 81.3 1.76 67 57.1 0.70 51 955.3 59.17 19 108.88 55 83.3 1.64 76 60.3 0.72 62 1060.4 60.78 20 109.07 53 90.0 1.78 49 46.6 0.62 51 843.7 46.95 Ave 101.45 46 81.1 1.78 68 53.2 0.64 53 882.6 46.22 +/- 7.82 6 5.3 0.20 12 5.2 0.08 5 101.0 11.41 Min 83.19 35 70.9 1.53 49 46.1 0.50 44 674.1 32.50 Max 109.07 55 90.0 2.49 97 62.2 0.74 62 1060.4 67.97 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 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, 940 upper limits, 2128 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 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 : 1897 with diagonal assignment : 183 without assignment possibility : 622 with one assignment possibility : 33 with multiple assignment possibilities : 1059 with given assignment possibilities : 0 with unique volume contribution : 419 with multiple volume contributions : 673 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 798 with assignment : 1099 with unique assignment : 523 with multiple assignment : 576 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 : 1099 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.8 QD1 LEU 9 4.9 QD2 LEU 23 6.0 QB ALA 33 2.6 HA LYS+ 44 6.1 HA ILE 48 4.6 HA1 GLY 58 6.0 HN LYS+ 66 3.9 QD1 ILE 68 2.9 HB3 SER 69 4.0 HA VAL 73 2.7 HG LEU 74 6.3 QD1 LEU 74 3.0 HG3 ARG+ 84 3.1 HB2 PRO 86 3.8 HA ASN 89 10.0 QG1 VAL 99 3.0 QD1 ILE 100 4.0 QG2 ILE 101 7.0 QD1 ILE 101 5.5 QB ALA 103 5.1 HB3 ASP- 115 3.0 QG2 VAL 125 3.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 43 with multiple volume contributions : 35 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 55 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 136 without assignment possibility : 155 with one assignment possibility : 26 with multiple assignment possibilities : 795 with given assignment possibilities : 0 with unique volume contribution : 413 with multiple volume contributions : 408 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 233 with assignment : 879 with unique assignment : 509 with multiple assignment : 370 with reference assignment : 601 with identical reference assignment : 367 with compatible reference assignment : 202 with incompatible reference assignment : 28 with additional reference assignment : 4 with additional assignment : 282 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 6.9 HN ALA 11 2.9 HN HIS+ 14 3.0 HN SER 77 2.8 HA ASN 89 5.2 HN LYS+ 113 4.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2946 of 4893 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.44E+07 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 288 of 4893 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1659 of 4893 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.56E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 4893 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2764 of 4603 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.91E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 831 upper limits added, 3/132 at lower/upper bound, average 4.66 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 831 upper limits, 1625 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.4% 3.00-3.99 A: 132 15.9% 4.00-4.99 A: 386 46.5% 5.00-5.99 A: 300 36.1% 6.00- A: 0 0.0% All: 831 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 277 of 4603 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.21E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/0 at lower/upper bound, average 4.33 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 65 upper limits, 100 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 19 29.2% 4.00-4.99 A: 40 61.5% 5.00-5.99 A: 6 9.2% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1562 of 4603 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.23E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 693 upper limits added, 0/7 at lower/upper bound, average 4.18 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 693 upper limits, 1117 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 237 34.2% 4.00-4.99 A: 408 58.9% 5.00-5.99 A: 41 5.9% 6.00- A: 0 0.0% All: 693 100.0% - candid: distance delete 1117 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 831 upper limits, 1625 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 65 upper limits, 100 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 693 upper limits, 1117 assignments. - candid: distance unique 166 duplicate distance constraints deleted. - candid: distance multiple 458 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 902 upper limits, 1772 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.8% 3.00-3.99 A: 224 24.8% 4.00-4.99 A: 461 51.1% 5.00-5.99 A: 210 23.3% 6.00- A: 0 0.0% All: 902 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 902 upper limits, 1772 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 52 s, f = 142.321. Structure annealed in 52 s, f = 68.7369. Structure annealed in 52 s, f = 62.9491. Structure annealed in 52 s, f = 85.6633. Structure annealed in 54 s, f = 103.395. Structure annealed in 52 s, f = 91.7074. Structure annealed in 53 s, f = 140.713. Structure annealed in 52 s, f = 96.9878. Structure annealed in 51 s, f = 121.323. Structure annealed in 53 s, f = 123.480. Structure annealed in 52 s, f = 94.2630. Structure annealed in 52 s, f = 100.773. Structure annealed in 51 s, f = 50.7082. Structure annealed in 51 s, f = 116.324. Structure annealed in 52 s, f = 134.629. Structure annealed in 51 s, f = 70.3669. Structure annealed in 51 s, f = 109.918. Structure annealed in 54 s, f = 105.694. Structure annealed in 51 s, f = 100.698. Structure annealed in 52 s, f = 136.421. Structure annealed in 52 s, f = 108.213. Structure annealed in 53 s, f = 146.911. Structure annealed in 52 s, f = 108.405. Structure annealed in 52 s, f = 125.177. Structure annealed in 51 s, f = 91.3506. Structure annealed in 51 s, f = 103.623. Structure annealed in 52 s, f = 116.085. Structure annealed in 55 s, f = 101.510. Structure annealed in 51 s, f = 62.8584. Structure annealed in 52 s, f = 141.666. Structure annealed in 54 s, f = 132.602. Structure annealed in 53 s, f = 119.944. Structure annealed in 51 s, f = 68.7636. Structure annealed in 51 s, f = 88.5142. Structure annealed in 53 s, f = 113.431. Structure annealed in 52 s, f = 121.474. Structure annealed in 51 s, f = 119.479. Structure annealed in 52 s, f = 108.173. Structure annealed in 53 s, f = 103.809. Structure annealed in 52 s, f = 97.1609. Structure annealed in 52 s, f = 100.175. Structure annealed in 51 s, f = 104.548. Structure annealed in 53 s, f = 106.232. Structure annealed in 52 s, f = 142.678. Structure annealed in 53 s, f = 57.6609. Structure annealed in 53 s, f = 95.2365. Structure annealed in 53 s, f = 98.3617. Structure annealed in 53 s, f = 98.6833. Structure annealed in 51 s, f = 81.9477. Structure annealed in 52 s, f = 103.544. Structure annealed in 53 s, f = 102.835. Structure annealed in 51 s, f = 130.315. Structure annealed in 51 s, f = 90.5354. Structure annealed in 53 s, f = 102.560. Structure annealed in 51 s, f = 114.559. Structure annealed in 51 s, f = 124.675. Structure annealed in 53 s, f = 89.9449. Structure annealed in 53 s, f = 139.733. Structure annealed in 51 s, f = 114.169. Structure annealed in 53 s, f = 95.0966. Structure annealed in 52 s, f = 123.481. Structure annealed in 52 s, f = 91.6573. Structure annealed in 51 s, f = 132.865. Structure annealed in 50 s, f = 65.9664. Structure annealed in 52 s, f = 108.513. Structure annealed in 53 s, f = 114.559. Structure annealed in 53 s, f = 82.3235. Structure annealed in 51 s, f = 115.469. Structure annealed in 50 s, f = 64.9121. Structure annealed in 52 s, f = 72.3773. Structure annealed in 52 s, f = 81.0089. Structure annealed in 51 s, f = 85.6900. Structure annealed in 52 s, f = 98.1609. Structure annealed in 52 s, f = 128.098. Structure annealed in 53 s, f = 122.392. Structure annealed in 53 s, f = 93.9050. Structure annealed in 51 s, f = 61.1886. Structure annealed in 51 s, f = 95.3379. Structure annealed in 53 s, f = 111.289. Structure annealed in 54 s, f = 88.0457. Structure annealed in 51 s, f = 97.6798. Structure annealed in 51 s, f = 84.9072. Structure annealed in 51 s, f = 60.0455. Structure annealed in 52 s, f = 122.780. Structure annealed in 52 s, f = 139.326. Structure annealed in 51 s, f = 84.5276. Structure annealed in 53 s, f = 90.8607. Structure annealed in 51 s, f = 97.8888. Structure annealed in 53 s, f = 125.525. Structure annealed in 52 s, f = 94.5870. Structure annealed in 52 s, f = 99.6763. Structure annealed in 52 s, f = 163.773. Structure annealed in 53 s, f = 120.790. Structure annealed in 52 s, f = 148.956. Structure annealed in 51 s, f = 104.759. Structure annealed in 52 s, f = 105.341. Structure annealed in 52 s, f = 104.443. Structure annealed in 52 s, f = 97.2293. Structure annealed in 52 s, f = 104.616. Structure annealed in 54 s, f = 83.6065. 100 structures finished in 2566 s (25 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 50.71 65 52.1 1.90 36 30.4 0.53 33 519.9 40.87 2 57.66 79 58.9 1.73 34 34.4 0.64 48 612.3 28.74 3 60.05 74 60.7 1.52 37 36.0 0.61 51 678.2 23.98 4 61.19 74 57.3 1.29 43 35.4 0.64 42 682.6 41.52 5 62.86 72 55.5 1.33 52 41.2 0.77 45 647.3 37.93 6 62.95 77 57.8 1.20 42 38.0 0.74 43 676.3 36.05 7 64.91 83 63.0 1.20 39 38.0 0.43 38 613.5 53.76 8 65.97 80 61.0 1.25 39 38.7 0.67 43 688.4 50.15 9 68.74 91 68.2 1.36 35 36.7 0.72 50 769.5 35.21 10 68.76 87 65.2 1.38 58 45.3 0.72 41 662.1 44.60 11 70.37 86 62.4 1.63 49 42.3 0.69 49 692.5 43.49 12 72.38 95 70.6 1.67 48 42.6 0.59 39 714.1 36.45 13 81.01 75 64.4 1.54 58 47.2 0.80 51 760.7 43.51 14 81.95 100 75.8 1.50 44 44.2 0.68 50 776.9 37.91 15 82.32 78 62.5 1.45 43 37.6 0.53 42 808.7 69.00 16 83.61 92 73.7 1.86 51 47.2 0.51 50 807.3 44.56 17 84.53 89 69.5 1.82 59 47.2 0.53 48 793.7 39.53 18 84.91 95 73.4 1.59 53 45.4 0.98 48 794.6 37.10 19 85.66 91 72.4 1.69 51 45.7 0.66 57 910.1 39.57 20 85.69 96 73.5 1.94 58 47.9 0.77 47 798.9 32.87 Ave 71.81 84 64.9 1.54 46 41.1 0.66 46 720.4 40.84 +/- 10.75 9 6.7 0.23 8 5.0 0.12 5 87.9 9.20 Min 50.71 65 52.1 1.20 34 30.4 0.43 33 519.9 23.98 Max 85.69 100 75.8 1.94 59 47.9 0.98 57 910.1 69.00 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 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, 902 upper limits, 1772 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 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 : 1897 with diagonal assignment : 183 without assignment possibility : 622 with one assignment possibility : 33 with multiple assignment possibilities : 1059 with given assignment possibilities : 0 with unique volume contribution : 506 with multiple volume contributions : 586 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 798 with assignment : 1099 with unique assignment : 594 with multiple assignment : 505 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 : 1099 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.5 QD1 LEU 9 2.9 QD2 LEU 23 6.0 QB ALA 33 3.8 HA LYS+ 44 2.7 HA ILE 48 5.2 HA1 GLY 58 4.3 HN LYS+ 66 3.9 HB3 SER 69 3.9 HA VAL 73 3.8 HG LEU 74 5.6 QD1 LEU 74 3.0 HG3 ARG+ 84 4.3 HB2 PRO 86 4.3 HA ASN 89 10.3 HB3 MET 97 3.2 HB VAL 99 2.5 QD1 ILE 100 4.0 QG2 ILE 101 5.0 QD1 ILE 101 6.0 QB ALA 103 5.5 HB3 ASP- 115 3.0 QG2 VAL 125 3.0 HB3 MET 126 2.5 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 46 with multiple volume contributions : 32 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 159 with assignment : 82 with unique assignment : 57 with multiple assignment : 25 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 55 Atoms with eliminated volume contribution > 2.5: HN VAL 47 2.5 Peaks: selected : 1112 with diagonal assignment : 136 without assignment possibility : 155 with one assignment possibility : 26 with multiple assignment possibilities : 795 with given assignment possibilities : 0 with unique volume contribution : 478 with multiple volume contributions : 343 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 232 with assignment : 880 with unique assignment : 565 with multiple assignment : 315 with reference assignment : 601 with identical reference assignment : 393 with compatible reference assignment : 175 with incompatible reference assignment : 27 with additional reference assignment : 6 with additional assignment : 285 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 6.8 HN ALA 11 2.9 HN HIS+ 14 3.9 HN SER 69 3.0 HA ASN 89 6.3 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2672 of 4494 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.09E+07 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 278 of 4494 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1544 of 4494 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.33E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 4494 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2538 of 4288 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.20E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 815 upper limits added, 1/142 at lower/upper bound, average 4.71 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 815 upper limits, 1383 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.3% 3.00-3.99 A: 119 14.6% 4.00-4.99 A: 372 45.6% 5.00-5.99 A: 313 38.4% 6.00- A: 0 0.0% All: 815 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 269 of 4288 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.47E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 60 upper limits added, 0/0 at lower/upper bound, average 4.45 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 60 upper limits, 87 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 10 16.7% 4.00-4.99 A: 40 66.7% 5.00-5.99 A: 10 16.7% 6.00- A: 0 0.0% All: 60 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1481 of 4288 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.45E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 687 upper limits added, 0/13 at lower/upper bound, average 4.29 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 687 upper limits, 1030 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 186 27.1% 4.00-4.99 A: 435 63.3% 5.00-5.99 A: 61 8.9% 6.00- A: 0 0.0% All: 687 100.0% - candid: distance delete 1030 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 815 upper limits, 1383 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 60 upper limits, 87 assignments. - candid: distance unique 68 duplicate distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 687 upper limits, 1030 assignments. - candid: distance unique 184 duplicate distance constraints deleted. - candid: distance multiple 466 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 844 upper limits, 1439 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 173 20.5% 4.00-4.99 A: 452 53.6% 5.00-5.99 A: 214 25.4% 6.00- A: 0 0.0% All: 844 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 844 upper limits, 1439 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 48 s, f = 84.2838. Structure annealed in 48 s, f = 118.208. Structure annealed in 49 s, f = 98.5832. Structure annealed in 48 s, f = 59.7355. Structure annealed in 48 s, f = 90.1636. Structure annealed in 48 s, f = 84.9986. Structure annealed in 48 s, f = 96.7601. Structure annealed in 48 s, f = 74.2014. Structure annealed in 48 s, f = 65.6505. Structure annealed in 49 s, f = 44.3043. Structure annealed in 48 s, f = 65.7087. Structure annealed in 48 s, f = 85.2271. Structure annealed in 49 s, f = 82.4535. Structure annealed in 48 s, f = 66.2259. Structure annealed in 48 s, f = 33.5822. Structure annealed in 48 s, f = 98.5641. Structure annealed in 49 s, f = 58.3907. Structure annealed in 49 s, f = 102.864. Structure annealed in 49 s, f = 73.9647. Structure annealed in 48 s, f = 60.8645. Structure annealed in 48 s, f = 86.5639. Structure annealed in 48 s, f = 74.1960. Structure annealed in 49 s, f = 47.2753. Structure annealed in 48 s, f = 79.9151. Structure annealed in 49 s, f = 37.4765. Structure annealed in 49 s, f = 131.834. Structure annealed in 47 s, f = 39.0790. Structure annealed in 48 s, f = 41.7366. Structure annealed in 48 s, f = 108.509. Structure annealed in 48 s, f = 89.6738. Structure annealed in 48 s, f = 104.375. Structure annealed in 48 s, f = 131.488. Structure annealed in 48 s, f = 82.7257. Structure annealed in 49 s, f = 37.3068. Structure annealed in 49 s, f = 80.9792. Structure annealed in 49 s, f = 81.7995. Structure annealed in 48 s, f = 93.9235. Structure annealed in 48 s, f = 64.6116. Structure annealed in 47 s, f = 28.1455. Structure annealed in 48 s, f = 115.355. Structure annealed in 49 s, f = 105.976. Structure annealed in 50 s, f = 85.1639. Structure annealed in 48 s, f = 75.6702. Structure annealed in 50 s, f = 130.191. Structure annealed in 48 s, f = 102.125. Structure annealed in 48 s, f = 95.3005. Structure annealed in 48 s, f = 117.354. Structure annealed in 48 s, f = 113.435. Structure annealed in 48 s, f = 87.6724. Structure annealed in 48 s, f = 31.1974. Structure annealed in 48 s, f = 56.3641. Structure annealed in 49 s, f = 73.1302. Structure annealed in 49 s, f = 57.2322. Structure annealed in 48 s, f = 81.2227. Structure annealed in 48 s, f = 30.1860. Structure annealed in 48 s, f = 71.9486. Structure annealed in 47 s, f = 81.5743. Structure annealed in 47 s, f = 91.8061. Structure annealed in 47 s, f = 86.2721. Structure annealed in 48 s, f = 102.961. Structure annealed in 47 s, f = 40.3471. Structure annealed in 48 s, f = 81.5399. Structure annealed in 47 s, f = 91.0248. Structure annealed in 47 s, f = 93.8359. Structure annealed in 48 s, f = 39.8699. Structure annealed in 48 s, f = 93.9689. Structure annealed in 48 s, f = 92.8517. Structure annealed in 49 s, f = 119.992. Structure annealed in 48 s, f = 70.6552. Structure annealed in 47 s, f = 84.3150. Structure annealed in 49 s, f = 82.6961. Structure annealed in 48 s, f = 101.877. Structure annealed in 48 s, f = 81.6394. Structure annealed in 49 s, f = 90.0160. Structure annealed in 47 s, f = 82.4884. Structure annealed in 48 s, f = 116.687. Structure annealed in 48 s, f = 50.0321. Structure annealed in 48 s, f = 66.4461. Structure annealed in 49 s, f = 90.6431. Structure annealed in 47 s, f = 63.1740. Structure annealed in 48 s, f = 38.5800. Structure annealed in 48 s, f = 30.8416. Structure annealed in 49 s, f = 78.6202. Structure annealed in 47 s, f = 71.7656. Structure annealed in 48 s, f = 71.6730. Structure annealed in 49 s, f = 84.2421. Structure annealed in 49 s, f = 133.486. Structure annealed in 49 s, f = 70.3063. Structure annealed in 49 s, f = 48.3552. Structure annealed in 49 s, f = 118.383. Structure annealed in 48 s, f = 43.9506. Structure annealed in 48 s, f = 88.0208. Structure annealed in 48 s, f = 77.0366. Structure annealed in 47 s, f = 69.5051. Structure annealed in 47 s, f = 78.0262. Structure annealed in 48 s, f = 84.6374. Structure annealed in 47 s, f = 66.2273. Structure annealed in 48 s, f = 146.640. Structure annealed in 48 s, f = 54.5133. Structure annealed in 49 s, f = 56.2658. 100 structures finished in 2372 s (23 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 28.15 78 30.1 1.24 13 19.6 0.45 25 432.2 37.95 2 30.19 99 33.5 1.25 25 24.9 0.40 30 502.7 24.89 3 30.84 98 32.3 1.00 25 25.6 0.43 28 460.1 27.60 4 31.20 96 34.6 1.29 18 25.8 0.55 28 437.8 27.87 5 33.58 107 33.4 1.28 23 27.2 0.60 31 517.6 34.37 6 37.31 112 41.4 1.37 25 26.1 0.50 33 462.3 24.82 7 37.48 115 38.0 1.60 24 26.4 0.50 34 512.6 36.13 8 38.58 109 40.2 1.08 31 28.3 0.45 28 475.3 42.09 9 39.08 102 38.5 1.32 23 28.0 0.52 37 555.0 34.24 10 39.87 108 38.3 1.07 18 25.2 0.43 46 682.8 32.29 11 40.35 102 37.9 1.17 31 29.3 0.48 33 544.2 42.76 12 41.74 112 40.0 1.30 26 31.8 0.39 40 628.0 32.08 13 43.95 114 39.6 1.22 35 33.9 0.64 41 688.2 34.90 14 44.30 113 42.2 1.38 32 32.0 0.58 37 572.0 39.31 15 47.28 101 36.0 1.26 46 35.2 0.58 33 608.1 45.09 16 48.36 102 39.2 1.46 28 30.9 0.49 38 689.1 45.84 17 50.03 97 37.1 1.20 24 26.8 0.53 32 595.4 71.84 18 54.51 103 41.1 1.24 29 31.4 0.43 43 774.2 43.25 19 56.27 119 47.2 1.38 45 38.7 0.75 37 631.2 49.85 20 56.36 115 50.9 1.45 38 36.7 0.58 46 670.9 42.55 Ave 41.47 105 38.6 1.28 28 29.2 0.51 35 572.0 38.48 +/- 8.42 9 4.7 0.14 8 4.5 0.09 6 95.5 10.36 Min 28.15 78 30.1 1.00 13 19.6 0.39 25 432.2 24.82 Max 56.36 119 50.9 1.60 46 38.7 0.75 46 774.2 71.84 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 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, 844 upper limits, 1439 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 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 : 1897 with diagonal assignment : 183 without assignment possibility : 622 with one assignment possibility : 33 with multiple assignment possibilities : 1059 with given assignment possibilities : 0 with unique volume contribution : 578 with multiple volume contributions : 514 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 805 with assignment : 1092 with unique assignment : 650 with multiple assignment : 442 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 : 1092 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.0 QD1 LEU 9 2.8 HB ILE 19 3.0 QD2 LEU 23 6.0 QD1 ILE 29 2.5 QB ALA 33 3.6 HA ILE 48 4.9 HA1 GLY 58 6.3 HN LYS+ 66 3.8 HB3 SER 69 3.8 HA VAL 73 2.5 HG LEU 74 8.5 QD1 LEU 74 4.0 HG3 ARG+ 84 5.0 HB2 PRO 86 4.5 HA ASN 89 12.3 HB3 MET 97 3.3 HB VAL 99 3.6 QD1 ILE 100 3.9 QG2 ILE 101 6.9 QD1 ILE 101 5.0 QB ALA 103 5.3 HA THR 106 2.5 HB3 ASP- 115 3.0 QG2 VAL 125 3.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 51 with multiple volume contributions : 27 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 62 with multiple assignment : 23 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: HN VAL 47 2.6 Peaks: selected : 1112 with diagonal assignment : 136 without assignment possibility : 155 with one assignment possibility : 26 with multiple assignment possibilities : 795 with given assignment possibilities : 0 with unique volume contribution : 538 with multiple volume contributions : 283 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 227 with assignment : 885 with unique assignment : 621 with multiple assignment : 264 with reference assignment : 601 with identical reference assignment : 416 with compatible reference assignment : 146 with incompatible reference assignment : 33 with additional reference assignment : 6 with additional assignment : 290 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 5.5 HN ALA 11 2.9 HN HIS+ 14 3.9 HN SER 69 3.0 HA ASN 89 5.6 HN ILE 100 3.0 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2514 of 4255 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.14E+09 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 275 of 4255 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.04E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1466 of 4255 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.62E+08 set for 2296 atoms. - candid: peaks unassign ** Assignment of 4255 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2414 of 4097 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.13E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 805 upper limits added, 1/198 at lower/upper bound, average 4.86 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 805 upper limits, 1249 assignments. - candid: caltab Distance constraints: -2.99 A: 8 1.0% 3.00-3.99 A: 69 8.6% 4.00-4.99 A: 340 42.2% 5.00-5.99 A: 388 48.2% 6.00- A: 0 0.0% All: 805 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 268 of 4097 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.77E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/0 at lower/upper bound, average 4.60 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 65 upper limits, 91 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 12.3% 4.00-4.99 A: 40 61.5% 5.00-5.99 A: 17 26.2% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1415 of 4097 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.52E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 691 upper limits added, 0/58 at lower/upper bound, average 4.68 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 691 upper limits, 968 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 72 10.4% 4.00-4.99 A: 415 60.1% 5.00-5.99 A: 200 28.9% 6.00- A: 0 0.0% All: 691 100.0% - candid: distance delete 968 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 805 upper limits, 1249 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 65 upper limits, 91 assignments. - candid: distance unique 78 duplicate distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 691 upper limits, 968 assignments. - candid: distance unique 199 duplicate distance constraints deleted. - candid: distance multiple 517 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 767 upper limits, 1220 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 65 8.5% 4.00-4.99 A: 374 48.8% 5.00-5.99 A: 325 42.4% 6.00- A: 0 0.0% All: 767 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 767 upper limits, 1220 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 46 s, f = 34.9273. Structure annealed in 46 s, f = 32.0107. Structure annealed in 47 s, f = 103.190. Structure annealed in 46 s, f = 53.4909. Structure annealed in 45 s, f = 33.0842. Structure annealed in 46 s, f = 43.5644. Structure annealed in 48 s, f = 75.6529. Structure annealed in 45 s, f = 29.5600. Structure annealed in 47 s, f = 70.7906. Structure annealed in 48 s, f = 78.9579. Structure annealed in 47 s, f = 66.7010. Structure annealed in 47 s, f = 32.8679. Structure annealed in 47 s, f = 70.3475. Structure annealed in 45 s, f = 37.6574. Structure annealed in 46 s, f = 32.4238. Structure annealed in 46 s, f = 44.6175. Structure annealed in 45 s, f = 108.581. Structure annealed in 45 s, f = 15.2816. Structure annealed in 47 s, f = 65.4887. Structure annealed in 47 s, f = 86.3773. Structure annealed in 44 s, f = 57.5557. Structure annealed in 45 s, f = 15.1122. Structure annealed in 45 s, f = 68.2054. Structure annealed in 44 s, f = 22.1103. Structure annealed in 45 s, f = 30.6724. Structure annealed in 48 s, f = 85.9257. Structure annealed in 45 s, f = 18.4682. Structure annealed in 45 s, f = 75.2488. Structure annealed in 45 s, f = 38.0012. Structure annealed in 45 s, f = 47.0354. Structure annealed in 45 s, f = 46.7761. Structure annealed in 46 s, f = 37.2470. Structure annealed in 46 s, f = 85.0044. Structure annealed in 45 s, f = 28.6569. Structure annealed in 46 s, f = 38.2626. Structure annealed in 46 s, f = 90.7873. Structure annealed in 45 s, f = 35.8368. Structure annealed in 45 s, f = 25.3794. Structure annealed in 46 s, f = 90.5821. Structure annealed in 45 s, f = 49.7017. Structure annealed in 45 s, f = 54.1643. Structure annealed in 45 s, f = 37.1009. Structure annealed in 45 s, f = 69.2238. Structure annealed in 46 s, f = 63.2676. Structure annealed in 46 s, f = 21.2764. Structure annealed in 44 s, f = 70.4941. Structure annealed in 45 s, f = 31.9257. Structure annealed in 45 s, f = 23.4160. Structure annealed in 43 s, f = 16.1103. Structure annealed in 46 s, f = 59.9647. Structure annealed in 44 s, f = 35.1323. Structure annealed in 45 s, f = 78.3490. Structure annealed in 45 s, f = 41.2283. Structure annealed in 45 s, f = 16.0200. Structure annealed in 45 s, f = 63.5953. Structure annealed in 45 s, f = 110.040. Structure annealed in 45 s, f = 48.9753. Structure annealed in 46 s, f = 22.1701. Structure annealed in 44 s, f = 76.8150. Structure annealed in 45 s, f = 52.1816. Structure annealed in 46 s, f = 149.095. Structure annealed in 45 s, f = 22.8137. Structure annealed in 46 s, f = 32.3026. Structure annealed in 45 s, f = 36.2377. Structure annealed in 46 s, f = 99.9913. Structure annealed in 45 s, f = 30.2751. Structure annealed in 46 s, f = 93.9058. Structure annealed in 44 s, f = 32.6085. Structure annealed in 46 s, f = 125.277. Structure annealed in 44 s, f = 44.9180. Structure annealed in 44 s, f = 29.8950. Structure annealed in 45 s, f = 44.2898. Structure annealed in 45 s, f = 41.9431. Structure annealed in 45 s, f = 38.0835. Structure annealed in 46 s, f = 33.9084. Structure annealed in 45 s, f = 41.2149. Structure annealed in 45 s, f = 77.9835. Structure annealed in 45 s, f = 20.1601. Structure annealed in 45 s, f = 36.1332. Structure annealed in 45 s, f = 33.6718. Structure annealed in 45 s, f = 73.7527. Structure annealed in 45 s, f = 48.7233. Structure annealed in 45 s, f = 96.0513. Structure annealed in 44 s, f = 33.7269. Structure annealed in 45 s, f = 26.3454. Structure annealed in 43 s, f = 30.4811. Structure annealed in 45 s, f = 76.8881. Structure annealed in 45 s, f = 65.2589. Structure annealed in 45 s, f = 20.7550. Structure annealed in 45 s, f = 82.0489. Structure annealed in 46 s, f = 46.4063. Structure annealed in 45 s, f = 65.4102. Structure annealed in 45 s, f = 54.2348. Structure annealed in 45 s, f = 75.8445. Structure annealed in 45 s, f = 33.4048. Structure annealed in 46 s, f = 67.0928. Structure annealed in 45 s, f = 58.4300. Structure annealed in 44 s, f = 30.0348. Structure annealed in 44 s, f = 30.5775. Structure annealed in 46 s, f = 29.0848. 100 structures finished in 1378 s (13 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 15.11 60 16.0 0.58 5 12.4 0.34 25 385.5 35.17 2 15.28 59 16.9 0.53 8 12.3 0.35 13 351.9 35.68 3 16.02 57 18.6 0.94 7 14.3 0.43 21 332.5 33.42 4 16.11 52 16.0 0.67 8 13.9 0.45 22 352.7 33.94 5 18.47 56 17.3 0.93 9 16.1 0.57 27 391.4 32.38 6 20.16 61 20.5 1.51 7 17.1 0.40 21 373.5 31.91 7 20.76 74 23.8 0.83 15 18.7 0.48 20 348.4 38.02 8 21.28 77 23.2 0.93 15 19.5 0.35 24 386.7 32.46 9 22.11 72 22.5 1.10 4 15.5 0.31 25 415.4 27.49 10 22.17 59 20.6 1.91 10 17.1 0.34 30 422.7 21.36 11 22.81 69 22.6 0.96 17 20.5 0.51 27 441.3 30.79 12 23.42 73 21.1 0.81 10 17.5 0.39 32 495.8 40.83 13 25.38 61 21.7 1.41 14 20.7 0.43 31 467.9 37.03 14 26.35 52 18.7 0.82 15 19.5 0.60 28 496.4 45.79 15 28.66 75 25.4 1.42 12 23.9 0.34 35 569.5 34.33 16 29.08 84 30.2 1.00 12 23.1 0.57 27 414.8 33.19 17 29.56 66 27.1 1.54 18 23.0 0.31 28 448.0 25.36 18 29.89 80 23.7 0.93 15 19.4 0.56 25 512.9 47.70 19 30.03 66 26.0 1.75 22 24.9 0.55 26 416.8 33.88 20 30.28 86 30.4 1.38 24 26.0 0.37 30 422.2 30.92 Ave 23.15 67 22.1 1.10 12 18.8 0.43 26 422.3 34.08 +/- 5.17 10 4.2 0.38 5 4.0 0.09 5 60.5 5.96 Min 15.11 52 16.0 0.53 4 12.3 0.31 13 332.5 21.36 Max 30.28 86 30.4 1.91 24 26.0 0.60 35 569.5 47.70 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 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, 767 upper limits, 1220 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1233 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 601 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 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 : 1897 with diagonal assignment : 183 without assignment possibility : 622 with one assignment possibility : 33 with multiple assignment possibilities : 1059 with given assignment possibilities : 0 with unique volume contribution : 1063 with multiple volume contributions : 0 eliminated by violation filter : 29 Peaks: selected : 1897 without assignment : 869 with assignment : 1028 with unique assignment : 1028 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 : 1028 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.3 QD1 LEU 9 4.3 HG LEU 17 2.7 HG3 GLU- 18 3.4 HB ILE 19 3.0 QD1 LEU 23 2.6 QD2 LEU 23 6.7 QB ALA 33 3.2 HB3 LEU 43 2.8 HA LYS+ 44 6.0 HA VAL 47 2.8 HA ILE 48 4.2 HG13 ILE 48 2.5 HA1 GLY 58 4.7 HN LYS+ 66 3.4 QD1 ILE 68 3.3 HB3 SER 69 3.7 HA VAL 73 4.9 HG LEU 74 8.6 QD1 LEU 74 4.4 HG3 ARG+ 84 3.6 HB2 PRO 86 4.1 HB2 SER 88 3.1 HA ASN 89 10.8 QD1 LEU 90 3.8 HA MET 97 5.2 HB3 MET 97 4.4 HB VAL 99 3.5 QG1 VAL 99 3.6 QD1 ILE 100 3.9 QG2 ILE 101 6.4 QD1 ILE 101 4.5 QB ALA 103 3.8 HA THR 106 2.9 HB3 ASP- 115 2.5 QG2 VAL 125 2.5 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 77 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 81 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 136 without assignment possibility : 155 with one assignment possibility : 26 with multiple assignment possibilities : 795 with given assignment possibilities : 0 with unique volume contribution : 796 with multiple volume contributions : 0 eliminated by violation filter : 25 Peaks: selected : 1112 without assignment : 269 with assignment : 843 with unique assignment : 843 with multiple assignment : 0 with reference assignment : 601 with identical reference assignment : 497 with compatible reference assignment : 0 with incompatible reference assignment : 86 with additional reference assignment : 18 with additional assignment : 260 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 3.3 HN HIS+ 14 3.5 HN LYS+ 32 2.5 HN LYS+ 66 3.1 HN ASN 76 2.6 HA ASN 89 6.8 HN MET 97 2.5 HN ILE 100 2.7 HN LYS+ 113 3.3 HB3 ASN 119 2.8 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 1897 of 3250 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.73E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 241 of 3250 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.06E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1112 of 3250 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.12E+08 set for 2296 atoms. - candid: peaks unassign ** Assignment of 3250 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 1897 of 3250 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 914 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.48E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 731 upper limits added, 1/190 at lower/upper bound, average 4.88 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 731 upper limits, 731 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 63 8.6% 4.00-4.99 A: 299 40.9% 5.00-5.99 A: 365 49.9% 6.00- A: 0 0.0% All: 731 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 241 of 3250 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 73 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 59 upper limits added, 0/0 at lower/upper bound, average 4.28 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 59 upper limits, 59 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 30.5% 4.00-4.99 A: 39 66.1% 5.00-5.99 A: 2 3.4% 6.00- A: 0 0.0% All: 59 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1112 of 3250 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1112 peaks, 795 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1112 peaks, 601 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.67E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 659 upper limits added, 0/127 at lower/upper bound, average 4.92 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 659 upper limits, 659 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 32 4.9% 4.00-4.99 A: 309 46.9% 5.00-5.99 A: 318 48.3% 6.00- A: 0 0.0% All: 659 100.0% - candid: distance delete 659 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 731 upper limits, 731 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 59 upper limits, 59 assignments. - candid: distance unique 125 duplicate distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 659 upper limits, 659 assignments. - candid: distance unique 244 duplicate distance constraints deleted. - candid: distance multiple 466 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 614 upper limits, 614 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 40 6.5% 4.00-4.99 A: 263 42.8% 5.00-5.99 A: 309 50.3% 6.00- A: 0 0.0% All: 614 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 126 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 614 upper limits, 614 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 39 s, f = 55.1460. Structure annealed in 38 s, f = 43.9440. Structure annealed in 39 s, f = 76.0328. Structure annealed in 39 s, f = 47.8315. Structure annealed in 39 s, f = 38.1937. Structure annealed in 39 s, f = 65.7942. Structure annealed in 39 s, f = 17.2062. Structure annealed in 38 s, f = 34.1242. Structure annealed in 39 s, f = 13.7245. Structure annealed in 38 s, f = 32.1285. Structure annealed in 39 s, f = 58.7927. Structure annealed in 38 s, f = 57.5327. Structure annealed in 38 s, f = 49.2106. Structure annealed in 40 s, f = 55.1268. Structure annealed in 39 s, f = 74.6105. Structure annealed in 39 s, f = 77.4427. Structure annealed in 39 s, f = 81.4161. Structure annealed in 39 s, f = 81.7011. Structure annealed in 39 s, f = 28.2095. Structure annealed in 38 s, f = 15.3227. Structure annealed in 38 s, f = 33.9839. Structure annealed in 40 s, f = 53.1895. Structure annealed in 39 s, f = 43.8818. Structure annealed in 39 s, f = 15.5279. Structure annealed in 38 s, f = 23.7703. Structure annealed in 39 s, f = 41.1354. Structure annealed in 39 s, f = 42.1342. Structure annealed in 39 s, f = 34.6856. Structure annealed in 38 s, f = 34.0453. Structure annealed in 39 s, f = 27.7480. Structure annealed in 39 s, f = 34.1523. Structure annealed in 39 s, f = 19.8103. Structure annealed in 40 s, f = 80.7081. Structure annealed in 38 s, f = 19.1460. Structure annealed in 39 s, f = 49.1737. Structure annealed in 40 s, f = 65.2972. Structure annealed in 38 s, f = 20.9290. Structure annealed in 40 s, f = 41.0706. Structure annealed in 39 s, f = 65.4394. Structure annealed in 39 s, f = 46.4123. Structure annealed in 39 s, f = 21.3230. Structure annealed in 39 s, f = 41.4309. Structure annealed in 40 s, f = 76.6690. Structure annealed in 39 s, f = 123.816. Structure annealed in 39 s, f = 34.3862. Structure annealed in 39 s, f = 15.3192. Structure annealed in 38 s, f = 69.1048. Structure annealed in 39 s, f = 48.4799. Structure annealed in 39 s, f = 44.4837. Structure annealed in 38 s, f = 45.7285. Structure annealed in 40 s, f = 91.8182. Structure annealed in 38 s, f = 51.7599. Structure annealed in 38 s, f = 49.0926. Structure annealed in 38 s, f = 62.1680. Structure annealed in 38 s, f = 30.1101. Structure annealed in 40 s, f = 62.6659. Structure annealed in 38 s, f = 52.6400. Structure annealed in 39 s, f = 67.6890. Structure annealed in 40 s, f = 48.3785. Structure annealed in 39 s, f = 53.3630. Structure annealed in 39 s, f = 42.9542. Structure annealed in 38 s, f = 41.6219. Structure annealed in 39 s, f = 63.3945. Structure annealed in 40 s, f = 52.8044. Structure annealed in 39 s, f = 70.7868. Structure annealed in 39 s, f = 53.6421. Structure annealed in 39 s, f = 64.3706. Structure annealed in 40 s, f = 57.1058. Structure annealed in 39 s, f = 40.8354. Structure annealed in 39 s, f = 39.7197. Structure annealed in 39 s, f = 43.6632. Structure annealed in 39 s, f = 65.6032. Structure annealed in 38 s, f = 49.8683. Structure annealed in 39 s, f = 48.5200. Structure annealed in 39 s, f = 51.9123. Structure annealed in 38 s, f = 33.9922. Structure annealed in 39 s, f = 13.5275. Structure annealed in 38 s, f = 11.9746. Structure annealed in 39 s, f = 32.1694. Structure annealed in 38 s, f = 32.6314. Structure annealed in 39 s, f = 29.9713. Structure annealed in 38 s, f = 66.2406. Structure annealed in 39 s, f = 81.6315. Structure annealed in 38 s, f = 14.8006. Structure annealed in 38 s, f = 49.6945. Structure annealed in 39 s, f = 52.9432. Structure annealed in 39 s, f = 21.7365. Structure annealed in 38 s, f = 62.6628. Structure annealed in 39 s, f = 20.1426. Structure annealed in 38 s, f = 50.9135. Structure annealed in 38 s, f = 17.1147. Structure annealed in 39 s, f = 71.8116. Structure annealed in 39 s, f = 25.7310. Structure annealed in 39 s, f = 56.7144. Structure annealed in 38 s, f = 33.6478. Structure annealed in 38 s, f = 21.4384. Structure annealed in 39 s, f = 67.0543. Structure annealed in 39 s, f = 23.9503. Structure annealed in 38 s, f = 56.9248. Structure annealed in 40 s, f = 26.3248. 100 structures finished in 977 s (9 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 11.97 38 11.2 0.81 1 8.6 0.49 11 270.1 33.26 2 13.53 39 12.9 0.91 3 8.5 0.35 11 259.4 32.74 3 13.72 40 13.4 0.88 3 8.4 0.39 15 282.0 33.08 4 14.80 44 13.8 0.80 5 11.0 0.47 13 310.7 32.98 5 15.32 47 14.9 0.89 6 12.1 0.42 17 330.9 31.73 6 15.32 52 15.5 0.84 7 13.0 0.35 16 329.2 32.49 7 15.53 58 16.5 0.82 6 12.4 0.37 11 308.1 35.76 8 17.11 52 14.9 1.19 11 14.2 0.37 21 398.4 22.67 9 17.21 56 17.9 0.89 6 12.3 0.42 14 306.8 34.71 10 19.15 44 13.8 1.19 5 10.0 0.42 22 435.0 36.23 11 19.81 61 19.9 0.93 10 14.2 0.35 20 357.7 34.69 12 20.14 52 18.5 1.16 12 13.7 0.41 21 384.0 24.10 13 20.93 44 18.0 1.18 9 13.1 0.41 24 395.6 27.43 14 21.32 55 16.3 1.01 14 15.0 0.64 22 408.6 34.52 15 21.44 63 17.2 1.17 8 12.8 0.34 21 452.1 37.35 16 21.74 50 18.5 1.16 6 12.6 0.33 25 450.7 25.89 17 23.77 52 19.8 1.55 14 14.1 0.43 16 306.6 33.72 18 23.95 49 20.0 1.26 15 13.7 0.44 17 316.2 34.68 19 25.73 54 19.9 1.07 16 16.2 0.46 18 404.5 32.99 20 26.32 44 18.6 1.22 13 15.9 0.42 19 407.7 36.05 Ave 18.94 50 16.6 1.05 9 12.6 0.41 18 355.7 32.35 +/- 4.13 7 2.6 0.19 4 2.2 0.07 4 59.5 3.99 Min 11.97 38 11.2 0.80 1 8.4 0.33 11 259.4 22.67 Max 26.32 63 20.0 1.55 16 16.2 0.64 25 452.1 37.35 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>