___________________________________________________________________ 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, 1227 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 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 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 9 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, 1227 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, 1227 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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 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 13 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 26 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, 1227 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, 1227 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, 1227 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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, 4839 of 8518 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.21E+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, 3759 assignments. - candid: caltab Distance constraints: -2.99 A: 109 12.2% 3.00-3.99 A: 543 61.0% 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, 419 of 8518 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.97E+06 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 73 upper limits added, 0/0 at lower/upper bound, average 3.42 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 73 upper limits, 250 assignments. - candid: caltab Distance constraints: -2.99 A: 9 12.3% 3.00-3.99 A: 63 86.3% 4.00-4.99 A: 1 1.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 73 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 3260 of 8518 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.26E+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, 2892 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.7% 3.00-3.99 A: 425 55.3% 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 2892 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 890 upper limits, 3759 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 73 upper limits, 250 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, 2892 assignments. - candid: distance unique 74 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 389 of 1648 distance constraints, 1866 of 6659 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 389 constraints: 1 unchanged, 388 combined, 0 deleted. - candid: distance select "*, *" 1648 of 1648 distance constraints, 8596 of 8596 assignments selected. - candid: distance multiple 383 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1265 upper limits, 7525 assignments. - candid: caltab Distance constraints: -2.99 A: 169 13.4% 3.00-3.99 A: 810 64.0% 4.00-4.99 A: 279 22.1% 5.00-5.99 A: 7 0.6% 6.00- A: 0 0.0% All: 1265 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, 1265 upper limits, 7525 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 107 s, f = 505.533. Structure annealed in 107 s, f = 608.799. Structure annealed in 106 s, f = 626.001. Structure annealed in 109 s, f = 624.377. Structure annealed in 110 s, f = 511.129. Structure annealed in 107 s, f = 494.246. Structure annealed in 113 s, f = 676.066. Structure annealed in 110 s, f = 578.175. Structure annealed in 113 s, f = 546.824. Structure annealed in 114 s, f = 607.856. Structure annealed in 113 s, f = 632.637. Structure annealed in 112 s, f = 597.707. Structure annealed in 112 s, f = 449.964. Structure annealed in 112 s, f = 566.276. Structure annealed in 113 s, f = 731.153. Structure annealed in 112 s, f = 554.465. Structure annealed in 108 s, f = 598.334. Structure annealed in 113 s, f = 706.374. Structure annealed in 114 s, f = 576.849. Structure annealed in 109 s, f = 557.247. Structure annealed in 109 s, f = 607.948. Structure annealed in 113 s, f = 543.760. Structure annealed in 113 s, f = 590.609. Structure annealed in 114 s, f = 506.795. Structure annealed in 110 s, f = 497.124. Structure annealed in 113 s, f = 509.347. Structure annealed in 113 s, f = 586.363. Structure annealed in 117 s, f = 573.021. Structure annealed in 113 s, f = 568.588. Structure annealed in 114 s, f = 501.606. Structure annealed in 113 s, f = 651.362. Structure annealed in 111 s, f = 511.750. Structure annealed in 112 s, f = 535.408. Structure annealed in 113 s, f = 546.193. Structure annealed in 113 s, f = 559.564. Structure annealed in 115 s, f = 587.299. Structure annealed in 111 s, f = 526.748. Structure annealed in 116 s, f = 553.785. Structure annealed in 113 s, f = 656.069. Structure annealed in 114 s, f = 570.405. Structure annealed in 114 s, f = 590.190. Structure annealed in 113 s, f = 556.569. Structure annealed in 110 s, f = 518.337. Structure annealed in 113 s, f = 681.084. Structure annealed in 111 s, f = 616.683. Structure annealed in 110 s, f = 475.368. Structure annealed in 113 s, f = 473.073. Structure annealed in 113 s, f = 656.320. Structure annealed in 112 s, f = 630.704. Structure annealed in 114 s, f = 512.515. Structure annealed in 111 s, f = 588.653. Structure annealed in 115 s, f = 638.569. Structure annealed in 111 s, f = 555.952. Structure annealed in 111 s, f = 668.525. Structure annealed in 114 s, f = 540.175. Structure annealed in 110 s, f = 596.698. Structure annealed in 117 s, f = 728.628. Structure annealed in 113 s, f = 671.576. Structure annealed in 115 s, f = 631.351. Structure annealed in 114 s, f = 705.839. Structure annealed in 113 s, f = 697.069. Structure annealed in 113 s, f = 606.653. Structure annealed in 111 s, f = 736.340. Structure annealed in 112 s, f = 715.600. Structure annealed in 113 s, f = 554.429. Structure annealed in 111 s, f = 583.600. Structure annealed in 111 s, f = 482.376. Structure annealed in 110 s, f = 467.251. Structure annealed in 108 s, f = 610.992. Structure annealed in 109 s, f = 656.422. Structure annealed in 111 s, f = 597.600. Structure annealed in 109 s, f = 506.457. Structure annealed in 113 s, f = 509.374. Structure annealed in 112 s, f = 633.608. Structure annealed in 110 s, f = 509.857. Structure annealed in 116 s, f = 491.018. Structure annealed in 111 s, f = 607.193. Structure annealed in 114 s, f = 541.586. Structure annealed in 115 s, f = 617.667. Structure annealed in 113 s, f = 682.444. Structure annealed in 111 s, f = 712.455. Structure annealed in 111 s, f = 530.691. Structure annealed in 112 s, f = 534.349. Structure annealed in 113 s, f = 468.309. Structure annealed in 112 s, f = 476.458. Structure annealed in 116 s, f = 580.232. Structure annealed in 111 s, f = 542.858. Structure annealed in 112 s, f = 580.190. Structure annealed in 112 s, f = 600.896. Structure annealed in 112 s, f = 575.875. Structure annealed in 110 s, f = 495.468. Structure annealed in 108 s, f = 537.770. Structure annealed in 110 s, f = 545.075. Structure annealed in 116 s, f = 576.723. Structure annealed in 112 s, f = 551.051. Structure annealed in 111 s, f = 604.771. Structure annealed in 111 s, f = 609.935. Structure annealed in 113 s, f = 560.819. Structure annealed in 112 s, f = 559.719. Structure annealed in 111 s, f = 606.535. 100 structures finished in 2812 s (28 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 1 449.96 24 258.0 3.02 301 167.3 0.86 78 1873.5 81.85 2 467.25 27 284.2 2.64 335 182.7 1.08 58 1446.8 71.55 3 468.31 33 270.1 2.64 328 175.0 1.04 70 1708.6 75.18 4 473.07 37 278.5 2.71 336 182.4 0.95 75 1632.2 58.20 5 475.36 34 275.2 2.74 290 167.1 1.04 73 1742.5 56.34 6 476.43 34 265.0 3.57 311 177.7 1.18 74 1697.6 87.95 7 482.38 32 266.5 2.55 302 162.2 0.96 80 1953.3102.17 8 491.02 42 286.8 3.51 283 153.4 1.28 69 1435.1 67.43 9 494.25 42 270.8 2.84 334 176.6 0.96 66 1742.6 70.33 10 495.47 35 271.4 2.31 340 188.1 1.16 73 1844.2 79.11 11 497.12 38 274.5 3.01 327 188.7 1.02 71 1757.9 79.51 12 501.61 39 285.2 2.93 315 178.6 0.98 77 1729.8 91.16 13 505.53 36 274.3 3.73 321 173.3 0.96 70 1656.4 67.12 14 506.46 37 277.4 3.55 337 181.1 1.35 69 1728.7 69.01 15 506.79 35 281.9 2.58 364 193.9 0.84 72 1744.5 73.54 16 509.35 38 288.7 3.15 381 200.7 1.21 72 1487.5 69.05 17 509.37 38 285.8 2.49 372 193.3 0.99 77 1790.9 84.05 18 509.86 34 291.0 2.95 347 192.2 1.00 71 1684.3 70.89 19 511.13 38 290.6 2.84 339 184.6 1.07 71 1549.5 92.85 20 511.75 31 281.6 2.92 341 190.9 1.10 80 1911.8 86.46 Ave 492.12 35 277.9 2.93 330 180.5 1.05 72 1705.9 76.69 +/- 17.80 4 8.9 0.38 25 11.6 0.13 5 139.1 11.40 Min 449.96 24 258.0 2.31 283 153.4 0.84 58 1435.1 56.34 Max 511.75 42 291.0 3.73 381 200.7 1.35 80 1953.3102.17 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, 1265 upper limits, 7525 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1227 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, 1227 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, 1227 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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 : 34 with multiple assignment possibilities : 1058 with given assignment possibilities : 0 with unique volume contribution : 171 with multiple volume contributions : 921 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 777 with assignment : 1120 with unique assignment : 295 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 : 1120 Atoms with eliminated volume contribution > 2.5: HA HIS+ 4 2.6 HB2 HIS+ 8 6.0 QD1 LEU 9 3.3 QB ALA 33 3.9 HA LYS+ 44 3.0 HA1 GLY 58 7.5 HB VAL 62 3.3 QG2 VAL 62 3.9 HB3 SER 69 3.0 HA VAL 73 3.0 HG LEU 74 10.2 QD1 LEU 74 4.0 HB3 ASP- 82 2.6 HG3 ARG+ 84 4.3 HG3 PRO 86 2.8 HA ASN 89 11.3 QD1 ILE 100 3.0 QG2 ILE 101 7.0 QD1 ILE 101 4.4 HG3 LYS+ 108 2.9 QG2 VAL 125 3.0 HB3 MET 126 3.7 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 : 22 with multiple volume contributions : 56 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 34 with multiple assignment : 52 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 : 135 without assignment possibility : 156 with one assignment possibility : 27 with multiple assignment possibilities : 794 with given assignment possibilities : 0 with unique volume contribution : 187 with multiple volume contributions : 634 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 204 with assignment : 908 with unique assignment : 297 with multiple assignment : 611 with reference assignment : 599 with identical reference assignment : 233 with compatible reference assignment : 336 with incompatible reference assignment : 25 with additional reference assignment : 5 with additional assignment : 314 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 3.0 HN ALA 11 3.0 HA ASN 89 6.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 5059 of 8517 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.40E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 420 of 8517 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.37E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 3038 of 8517 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.00E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 8517 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4836 of 8019 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.58E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 908 upper limits added, 2/421 at lower/upper bound, average 5.11 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 908 upper limits, 3774 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 34 3.7% 4.00-4.99 A: 240 26.4% 5.00-5.99 A: 630 69.4% 6.00- A: 0 0.0% All: 908 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 415 of 8019 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.75E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/44 at lower/upper bound, average 5.31 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 72 upper limits, 245 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 0 0.0% 4.00-4.99 A: 9 12.5% 5.00-5.99 A: 63 87.5% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2768 of 8019 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.60E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 740 upper limits added, 0/17 at lower/upper bound, average 4.37 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 740 upper limits, 2371 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 171 23.1% 4.00-4.99 A: 478 64.6% 5.00-5.99 A: 86 11.6% 6.00- A: 0 0.0% All: 740 100.0% - candid: distance delete 2371 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 908 upper limits, 3774 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 72 upper limits, 245 assignments. - candid: distance unique 25 duplicate distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 740 upper limits, 2371 assignments. - candid: distance unique 91 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 309 of 1604 distance constraints, 1593 of 6153 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 309 constraints: 1 unchanged, 308 combined, 0 deleted. - candid: distance select "*, *" 1604 of 1604 distance constraints, 7741 of 7741 assignments selected. - candid: distance multiple 558 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1046 upper limits, 6299 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 150 14.3% 4.00-4.99 A: 588 56.2% 5.00-5.99 A: 304 29.1% 6.00- A: 0 0.0% All: 1046 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, 1046 upper limits, 6299 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 81 s, f = 85.1110. Structure annealed in 79 s, f = 109.559. Structure annealed in 78 s, f = 73.6180. Structure annealed in 78 s, f = 135.942. Structure annealed in 81 s, f = 96.0580. Structure annealed in 79 s, f = 201.337. Structure annealed in 82 s, f = 135.448. Structure annealed in 81 s, f = 104.451. Structure annealed in 79 s, f = 148.125. Structure annealed in 80 s, f = 130.710. Structure annealed in 80 s, f = 106.932. Structure annealed in 81 s, f = 111.474. Structure annealed in 83 s, f = 127.320. Structure annealed in 82 s, f = 189.622. Structure annealed in 84 s, f = 159.714. Structure annealed in 81 s, f = 110.706. Structure annealed in 83 s, f = 116.952. Structure annealed in 82 s, f = 83.5050. Structure annealed in 83 s, f = 110.124. Structure annealed in 83 s, f = 132.118. Structure annealed in 83 s, f = 187.515. Structure annealed in 82 s, f = 89.5692. Structure annealed in 84 s, f = 129.702. Structure annealed in 83 s, f = 97.8889. Structure annealed in 80 s, f = 100.612. Structure annealed in 82 s, f = 98.8336. Structure annealed in 79 s, f = 101.042. Structure annealed in 79 s, f = 94.9464. Structure annealed in 81 s, f = 108.543. Structure annealed in 82 s, f = 182.896. Structure annealed in 83 s, f = 130.696. Structure annealed in 82 s, f = 137.787. Structure annealed in 79 s, f = 105.778. Structure annealed in 81 s, f = 91.5927. Structure annealed in 82 s, f = 114.444. Structure annealed in 84 s, f = 133.903. Structure annealed in 82 s, f = 103.286. Structure annealed in 81 s, f = 155.791. Structure annealed in 81 s, f = 114.876. Structure annealed in 82 s, f = 156.033. Structure annealed in 81 s, f = 142.665. Structure annealed in 81 s, f = 114.694. Structure annealed in 80 s, f = 115.870. Structure annealed in 79 s, f = 108.517. Structure annealed in 80 s, f = 132.964. Structure annealed in 82 s, f = 103.772. Structure annealed in 79 s, f = 87.5051. Structure annealed in 81 s, f = 114.240. Structure annealed in 79 s, f = 104.625. Structure annealed in 81 s, f = 156.193. Structure annealed in 81 s, f = 173.331. Structure annealed in 82 s, f = 106.863. Structure annealed in 80 s, f = 102.002. Structure annealed in 80 s, f = 115.036. Structure annealed in 79 s, f = 112.602. Structure annealed in 81 s, f = 120.076. Structure annealed in 79 s, f = 116.635. Structure annealed in 79 s, f = 111.106. Structure annealed in 78 s, f = 93.6593. Structure annealed in 81 s, f = 179.088. Structure annealed in 82 s, f = 101.646. Structure annealed in 82 s, f = 135.344. Structure annealed in 81 s, f = 90.3424. Structure annealed in 80 s, f = 103.910. Structure annealed in 81 s, f = 89.0626. Structure annealed in 81 s, f = 93.6117. Structure annealed in 82 s, f = 94.3583. Structure annealed in 84 s, f = 160.093. Structure annealed in 81 s, f = 134.731. Structure annealed in 81 s, f = 162.150. Structure annealed in 83 s, f = 165.969. Structure annealed in 83 s, f = 111.898. Structure annealed in 82 s, f = 84.7358. Structure annealed in 82 s, f = 83.9494. Structure annealed in 81 s, f = 139.285. Structure annealed in 85 s, f = 159.425. Structure annealed in 80 s, f = 136.793. Structure annealed in 79 s, f = 115.425. Structure annealed in 81 s, f = 106.572. Structure annealed in 80 s, f = 101.970. Structure annealed in 82 s, f = 100.185. Structure annealed in 82 s, f = 211.775. Structure annealed in 82 s, f = 98.0912. Structure annealed in 79 s, f = 99.9171. Structure annealed in 80 s, f = 104.069. Structure annealed in 79 s, f = 106.294. Structure annealed in 80 s, f = 162.136. Structure annealed in 79 s, f = 84.7171. Structure annealed in 82 s, f = 126.081. Structure annealed in 79 s, f = 112.849. Structure annealed in 82 s, f = 107.321. Structure annealed in 82 s, f = 106.388. Structure annealed in 81 s, f = 120.856. Structure annealed in 79 s, f = 93.3339. Structure annealed in 81 s, f = 114.369. Structure annealed in 82 s, f = 104.811. Structure annealed in 83 s, f = 152.935. Structure annealed in 79 s, f = 145.513. Structure annealed in 81 s, f = 75.7262. Structure annealed in 79 s, f = 93.6022. 100 structures finished in 2037 s (20 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 73.62 8 62.4 1.31 46 42.7 0.48 50 851.3 39.61 2 75.73 11 68.2 1.72 47 43.4 0.40 55 859.2 37.17 3 83.51 11 68.0 1.51 66 54.7 0.61 51 862.0 37.76 4 83.95 13 72.2 1.58 57 53.7 0.70 55 855.2 39.60 5 84.72 14 68.7 1.51 48 44.3 0.58 52 903.9 49.98 6 84.73 12 72.2 1.80 55 48.0 0.60 49 826.2 36.09 7 85.11 13 69.4 1.67 39 42.1 0.40 53 919.9 50.80 8 87.51 9 66.0 1.61 73 57.7 0.55 55 978.1 45.55 9 89.06 12 68.2 1.82 58 48.5 0.76 46 808.9 46.83 10 89.57 15 75.5 1.46 55 51.6 0.51 56 912.1 46.48 11 90.27 14 76.2 1.54 83 59.1 0.50 55 871.2 44.22 12 91.59 11 76.0 1.56 66 56.4 0.58 49 859.3 58.01 13 93.33 21 79.5 1.59 79 57.5 0.59 50 712.9 28.68 14 93.60 14 79.5 1.41 73 58.2 0.52 59 898.5 55.17 15 93.61 14 62.7 1.68 63 50.5 0.62 56 964.7 52.89 16 93.66 11 69.0 1.58 65 57.0 0.57 52 1005.1 45.75 17 94.36 13 71.7 1.55 72 56.6 0.66 48 920.3 46.92 18 94.95 16 79.9 1.47 75 60.9 0.57 55 866.5 45.26 19 96.06 17 78.0 1.81 83 63.2 0.53 51 758.7 38.39 20 97.89 17 77.8 1.49 78 58.2 0.49 60 879.2 47.88 Ave 88.84 13 72.1 1.58 64 53.2 0.56 53 875.7 44.65 +/- 6.35 3 5.4 0.13 13 6.3 0.09 4 67.3 6.97 Min 73.62 8 62.4 1.31 39 42.1 0.40 46 712.9 28.68 Max 97.89 21 79.9 1.82 83 63.2 0.76 60 1005.1 58.01 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, 1046 upper limits, 6299 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1227 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, 1227 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, 1227 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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 : 34 with multiple assignment possibilities : 1058 with given assignment possibilities : 0 with unique volume contribution : 366 with multiple volume contributions : 726 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 809 with assignment : 1088 with unique assignment : 482 with multiple assignment : 606 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 : 1088 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.3 QD1 LEU 9 4.6 QD2 LEU 23 6.0 QB ALA 33 3.3 HA LYS+ 44 4.5 HA1 GLY 58 6.9 HB VAL 62 3.7 QG2 VAL 62 3.5 HN LYS+ 66 3.0 HB3 SER 69 3.0 HG LEU 74 12.6 QD1 LEU 74 3.0 HG3 ARG+ 84 3.3 HB2 PRO 86 4.9 HG3 PRO 86 3.6 HB3 SER 88 3.0 HA ASN 89 14.3 QG1 VAL 99 3.1 QD1 ILE 100 5.0 QG2 ILE 101 7.2 QD1 ILE 101 5.5 QB ALA 103 4.2 HG3 LYS+ 108 2.7 QG2 VAL 125 4.0 HB3 MET 126 3.1 HG3 MET 126 3.6 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 : 38 with multiple volume contributions : 40 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 50 with multiple assignment : 35 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 : 135 without assignment possibility : 156 with one assignment possibility : 27 with multiple assignment possibilities : 794 with given assignment possibilities : 0 with unique volume contribution : 396 with multiple volume contributions : 425 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 233 with assignment : 879 with unique assignment : 499 with multiple assignment : 380 with reference assignment : 599 with identical reference assignment : 367 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 ALA 11 3.0 HN HIS+ 14 3.0 HN ARG+ 22 2.5 HN GLU- 45 2.5 HA ASN 89 6.7 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 3214 of 5263 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.12E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 312 of 5263 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.97E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1737 of 5263 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.09E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 5263 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 3065 of 5024 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.49E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 869 upper limits added, 2/441 at lower/upper bound, average 5.16 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 869 upper limits, 1964 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 28 3.2% 4.00-4.99 A: 207 23.8% 5.00-5.99 A: 630 72.5% 6.00- A: 0 0.0% All: 869 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 302 of 5024 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.47E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/23 at lower/upper bound, average 5.08 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 130 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 2.9% 4.00-4.99 A: 22 31.4% 5.00-5.99 A: 46 65.7% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1657 of 5024 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.82E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 717 upper limits added, 0/25 at lower/upper bound, average 4.44 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 717 upper limits, 1237 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 128 17.9% 4.00-4.99 A: 471 65.7% 5.00-5.99 A: 114 15.9% 6.00- A: 0 0.0% All: 717 100.0% - candid: distance delete 1237 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 869 upper limits, 1964 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 130 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 717 upper limits, 1237 assignments. - candid: distance unique 155 duplicate distance constraints deleted. - candid: distance multiple 519 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 931 upper limits, 2220 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.3% 3.00-3.99 A: 82 8.8% 4.00-4.99 A: 371 39.8% 5.00-5.99 A: 475 51.0% 6.00- A: 0 0.0% All: 931 100.0% - 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, 931 upper limits, 2220 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 54 s, f = 200.330. Structure annealed in 55 s, f = 211.038. Structure annealed in 53 s, f = 240.309. Structure annealed in 54 s, f = 165.272. Structure annealed in 53 s, f = 256.426. Structure annealed in 56 s, f = 193.150. Structure annealed in 53 s, f = 192.889. Structure annealed in 54 s, f = 175.214. Structure annealed in 55 s, f = 145.933. Structure annealed in 53 s, f = 122.442. Structure annealed in 54 s, f = 123.222. Structure annealed in 54 s, f = 130.178. Structure annealed in 54 s, f = 123.586. Structure annealed in 56 s, f = 184.956. Structure annealed in 54 s, f = 139.346. Structure annealed in 54 s, f = 145.170. Structure annealed in 54 s, f = 217.233. Structure annealed in 55 s, f = 196.663. Structure annealed in 55 s, f = 143.628. Structure annealed in 55 s, f = 190.531. Structure annealed in 54 s, f = 158.413. Structure annealed in 57 s, f = 179.656. Structure annealed in 56 s, f = 128.914. Structure annealed in 55 s, f = 186.974. Structure annealed in 55 s, f = 223.358. Structure annealed in 55 s, f = 141.459. Structure annealed in 55 s, f = 159.186. Structure annealed in 54 s, f = 179.294. Structure annealed in 54 s, f = 195.138. Structure annealed in 54 s, f = 177.386. Structure annealed in 56 s, f = 163.066. Structure annealed in 56 s, f = 214.286. Structure annealed in 55 s, f = 214.101. Structure annealed in 56 s, f = 201.583. Structure annealed in 57 s, f = 141.872. Structure annealed in 55 s, f = 162.271. Structure annealed in 55 s, f = 125.455. Structure annealed in 56 s, f = 154.518. Structure annealed in 56 s, f = 192.910. Structure annealed in 58 s, f = 162.593. Structure annealed in 55 s, f = 218.971. Structure annealed in 53 s, f = 137.188. Structure annealed in 54 s, f = 208.670. Structure annealed in 56 s, f = 188.602. Structure annealed in 54 s, f = 178.917. Structure annealed in 55 s, f = 205.578. Structure annealed in 54 s, f = 187.854. Structure annealed in 55 s, f = 153.251. Structure annealed in 54 s, f = 143.004. Structure annealed in 57 s, f = 165.621. Structure annealed in 53 s, f = 150.031. Structure annealed in 56 s, f = 144.571. Structure annealed in 53 s, f = 128.079. Structure annealed in 53 s, f = 214.676. Structure annealed in 54 s, f = 229.527. Structure annealed in 57 s, f = 177.107. Structure annealed in 55 s, f = 242.545. Structure annealed in 53 s, f = 132.643. Structure annealed in 55 s, f = 223.352. Structure annealed in 54 s, f = 136.591. Structure annealed in 55 s, f = 177.036. Structure annealed in 54 s, f = 187.380. Structure annealed in 55 s, f = 160.703. Structure annealed in 56 s, f = 220.393. Structure annealed in 54 s, f = 150.055. Structure annealed in 54 s, f = 205.213. Structure annealed in 55 s, f = 221.121. Structure annealed in 54 s, f = 215.060. Structure annealed in 54 s, f = 172.149. Structure annealed in 55 s, f = 272.026. Structure annealed in 54 s, f = 165.584. Structure annealed in 56 s, f = 138.171. Structure annealed in 54 s, f = 153.948. Structure annealed in 54 s, f = 159.752. Structure annealed in 55 s, f = 163.263. Structure annealed in 55 s, f = 206.742. Structure annealed in 54 s, f = 164.176. Structure annealed in 53 s, f = 149.212. Structure annealed in 54 s, f = 129.205. Structure annealed in 55 s, f = 158.951. Structure annealed in 56 s, f = 160.194. Structure annealed in 55 s, f = 131.186. Structure annealed in 55 s, f = 146.187. Structure annealed in 56 s, f = 198.405. Structure annealed in 56 s, f = 124.168. Structure annealed in 53 s, f = 137.096. Structure annealed in 54 s, f = 169.469. Structure annealed in 57 s, f = 165.763. Structure annealed in 55 s, f = 143.285. Structure annealed in 54 s, f = 215.479. Structure annealed in 54 s, f = 204.732. Structure annealed in 55 s, f = 178.907. Structure annealed in 56 s, f = 172.190. Structure annealed in 56 s, f = 176.679. Structure annealed in 56 s, f = 161.697. Structure annealed in 55 s, f = 189.468. Structure annealed in 54 s, f = 152.130. Structure annealed in 55 s, f = 162.121. Structure annealed in 55 s, f = 157.165. Structure annealed in 54 s, f = 183.751. 100 structures finished in 1387 s (13 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 1 122.44 44 71.9 2.03 90 63.3 0.66 58 1114.8 67.84 2 123.22 56 86.3 1.82 84 67.7 0.59 49 1007.1 34.85 3 123.59 48 88.1 1.87 83 58.7 0.69 60 1144.7 53.81 4 124.17 51 84.8 1.76 83 65.7 0.78 57 993.3 42.49 5 125.46 56 84.7 1.94 103 71.0 0.76 53 878.6 51.56 6 128.08 47 77.2 1.81 102 66.9 0.71 64 1212.3 50.26 7 128.91 43 77.7 1.99 106 70.9 0.56 45 998.0 63.77 8 129.20 57 88.4 2.01 95 68.0 0.58 60 1105.0 44.69 9 130.18 44 85.0 1.96 92 64.6 0.67 65 1192.8 61.10 10 131.19 55 86.5 2.21 98 68.6 0.71 51 1012.6 47.86 11 132.64 58 79.9 2.43 105 65.0 0.62 59 1066.1 71.75 12 136.59 59 91.5 1.71 109 73.8 0.69 63 1065.4 57.36 13 137.54 52 87.2 1.82 93 68.7 0.83 61 1133.1 47.52 14 137.19 50 79.8 2.01 114 74.2 0.65 53 1044.3 65.50 15 138.17 54 92.9 2.08 91 69.4 0.62 64 1110.7 46.43 16 139.35 60 98.2 1.92 98 67.9 0.66 61 1060.4 41.25 17 141.46 59 91.3 1.64 110 77.0 0.62 58 1093.6 56.68 18 141.87 48 89.2 2.32 104 73.0 0.65 64 1218.7 55.38 19 143.00 62 93.9 2.00 97 68.1 0.65 65 1108.8 62.95 20 143.28 53 91.1 2.25 120 82.1 0.76 56 1054.5 53.52 Ave 132.88 53 86.3 1.98 99 69.2 0.67 58 1080.8 53.83 +/- 6.97 6 6.3 0.20 10 5.0 0.07 6 79.9 9.46 Min 122.44 43 71.9 1.64 83 58.7 0.56 45 878.6 34.85 Max 143.28 62 98.2 2.43 120 82.1 0.83 65 1218.7 71.75 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, 931 upper limits, 2220 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1227 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, 1227 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, 1227 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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 : 34 with multiple assignment possibilities : 1058 with given assignment possibilities : 0 with unique volume contribution : 396 with multiple volume contributions : 696 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 806 with assignment : 1091 with unique assignment : 499 with multiple assignment : 592 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 : 1091 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 6.6 QD1 LEU 9 4.1 QD2 LEU 23 6.0 HB3 PRO 31 3.3 QB ALA 33 3.3 HA LYS+ 44 3.2 HA ILE 48 2.6 HA1 GLY 58 8.3 HA PRO 59 2.6 HN LYS+ 66 4.0 HB3 SER 69 3.0 HG LEU 74 9.8 QD1 LEU 74 3.0 HG3 ARG+ 84 4.7 HB2 PRO 86 4.2 HB3 SER 88 3.0 HA ASN 89 12.7 QG1 VAL 99 3.5 QD1 ILE 100 6.0 QG2 ILE 101 7.1 QD1 ILE 101 4.5 QB ALA 103 2.9 HA THR 106 2.7 HB3 ASP- 115 2.9 QG2 VAL 125 3.0 HG3 MET 126 4.0 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 : 42 with multiple volume contributions : 36 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 54 with multiple assignment : 32 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 : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 135 without assignment possibility : 156 with one assignment possibility : 27 with multiple assignment possibilities : 794 with given assignment possibilities : 0 with unique volume contribution : 386 with multiple volume contributions : 435 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 226 with assignment : 886 with unique assignment : 486 with multiple assignment : 400 with reference assignment : 599 with identical reference assignment : 347 with compatible reference assignment : 222 with incompatible reference assignment : 24 with additional reference assignment : 6 with additional assignment : 293 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 7.0 HN ALA 11 3.0 HN HIS+ 14 3.0 HN ARG+ 22 2.6 HA ASN 89 7.4 HN LYS+ 113 4.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 3029 of 5050 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.51E+07 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 297 of 5050 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.67E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1724 of 5050 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.02E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 5050 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2799 of 4689 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.52E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 829 upper limits added, 3/167 at lower/upper bound, average 4.77 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 829 upper limits, 1658 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.4% 3.00-3.99 A: 92 11.1% 4.00-4.99 A: 358 43.2% 5.00-5.99 A: 367 44.3% 6.00- A: 0 0.0% All: 829 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 289 of 4689 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 63 upper limits added, 0/0 at lower/upper bound, average 4.32 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 63 upper limits, 110 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 28.6% 4.00-4.99 A: 42 66.7% 5.00-5.99 A: 3 4.8% 6.00- A: 0 0.0% All: 63 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1601 of 4689 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" 689 upper limits added, 0/9 at lower/upper bound, average 4.22 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 689 upper limits, 1153 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 214 31.1% 4.00-4.99 A: 416 60.4% 5.00-5.99 A: 52 7.5% 6.00- A: 0 0.0% All: 689 100.0% - candid: distance delete 1153 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 829 upper limits, 1658 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 63 upper limits, 110 assignments. - candid: distance unique 61 duplicate distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 689 upper limits, 1153 assignments. - candid: distance unique 152 duplicate distance constraints deleted. - candid: distance multiple 477 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 891 upper limits, 1819 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.8% 3.00-3.99 A: 183 20.5% 4.00-4.99 A: 454 51.0% 5.00-5.99 A: 247 27.7% 6.00- A: 0 0.0% All: 891 100.0% - 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, 891 upper limits, 1819 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 50 s, f = 87.9332. Structure annealed in 50 s, f = 120.788. Structure annealed in 52 s, f = 118.074. Structure annealed in 49 s, f = 119.342. Structure annealed in 50 s, f = 92.1426. Structure annealed in 51 s, f = 118.572. Structure annealed in 51 s, f = 98.1659. Structure annealed in 51 s, f = 129.982. Structure annealed in 49 s, f = 98.5284. Structure annealed in 51 s, f = 133.307. Structure annealed in 52 s, f = 107.813. Structure annealed in 51 s, f = 125.084. Structure annealed in 51 s, f = 120.845. Structure annealed in 52 s, f = 119.068. Structure annealed in 50 s, f = 116.601. Structure annealed in 51 s, f = 88.0365. Structure annealed in 51 s, f = 144.536. Structure annealed in 52 s, f = 113.965. Structure annealed in 51 s, f = 81.3583. Structure annealed in 51 s, f = 170.648. Structure annealed in 50 s, f = 130.038. Structure annealed in 51 s, f = 151.226. Structure annealed in 51 s, f = 100.347. Structure annealed in 50 s, f = 109.752. Structure annealed in 50 s, f = 90.6605. Structure annealed in 52 s, f = 121.826. Structure annealed in 50 s, f = 82.0899. Structure annealed in 50 s, f = 114.113. Structure annealed in 50 s, f = 78.0372. Structure annealed in 52 s, f = 121.524. Structure annealed in 50 s, f = 95.3330. Structure annealed in 51 s, f = 125.969. Structure annealed in 51 s, f = 106.053. Structure annealed in 52 s, f = 92.2363. Structure annealed in 51 s, f = 126.482. Structure annealed in 51 s, f = 109.180. Structure annealed in 50 s, f = 103.676. Structure annealed in 51 s, f = 82.4154. Structure annealed in 51 s, f = 74.6683. Structure annealed in 52 s, f = 165.430. Structure annealed in 50 s, f = 115.653. Structure annealed in 50 s, f = 90.9576. Structure annealed in 51 s, f = 133.898. Structure annealed in 52 s, f = 104.371. Structure annealed in 51 s, f = 135.119. Structure annealed in 51 s, f = 130.711. Structure annealed in 51 s, f = 90.4427. Structure annealed in 52 s, f = 111.626. Structure annealed in 49 s, f = 132.708. Structure annealed in 51 s, f = 107.157. Structure annealed in 52 s, f = 158.205. Structure annealed in 50 s, f = 93.7226. Structure annealed in 50 s, f = 129.560. Structure annealed in 52 s, f = 145.758. Structure annealed in 50 s, f = 100.303. Structure annealed in 52 s, f = 143.295. Structure annealed in 50 s, f = 136.305. Structure annealed in 51 s, f = 167.896. Structure annealed in 52 s, f = 147.733. Structure annealed in 51 s, f = 108.083. Structure annealed in 50 s, f = 104.601. Structure annealed in 50 s, f = 92.6647. Structure annealed in 50 s, f = 89.5652. Structure annealed in 51 s, f = 104.670. Structure annealed in 49 s, f = 102.170. Structure annealed in 51 s, f = 119.749. Structure annealed in 51 s, f = 106.503. Structure annealed in 52 s, f = 131.063. Structure annealed in 51 s, f = 213.287. Structure annealed in 51 s, f = 119.120. Structure annealed in 50 s, f = 148.146. Structure annealed in 52 s, f = 135.638. Structure annealed in 50 s, f = 134.305. Structure annealed in 51 s, f = 104.860. Structure annealed in 52 s, f = 127.367. Structure annealed in 51 s, f = 127.851. Structure annealed in 50 s, f = 124.991. Structure annealed in 51 s, f = 151.485. Structure annealed in 51 s, f = 124.540. Structure annealed in 51 s, f = 93.2573. Structure annealed in 51 s, f = 121.225. Structure annealed in 51 s, f = 156.393. Structure annealed in 51 s, f = 130.445. Structure annealed in 52 s, f = 96.9453. Structure annealed in 51 s, f = 139.198. Structure annealed in 51 s, f = 100.534. Structure annealed in 51 s, f = 104.020. Structure annealed in 50 s, f = 110.900. Structure annealed in 51 s, f = 119.617. Structure annealed in 50 s, f = 172.368. Structure annealed in 50 s, f = 93.3402. Structure annealed in 50 s, f = 117.045. Structure annealed in 50 s, f = 102.894. Structure annealed in 50 s, f = 102.978. Structure annealed in 51 s, f = 131.791. Structure annealed in 50 s, f = 92.1244. Structure annealed in 50 s, f = 122.344. Structure annealed in 51 s, f = 130.480. Structure annealed in 52 s, f = 101.799. Structure annealed in 50 s, f = 106.905. 100 structures finished in 1280 s (12 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 74.67 91 68.6 1.67 62 49.0 0.56 51 750.0 31.21 2 78.04 82 61.7 1.24 66 48.2 0.49 48 823.6 57.34 3 81.36 85 65.6 1.70 69 53.5 0.51 51 884.2 35.54 4 82.09 86 62.2 1.24 70 54.2 0.64 53 899.6 51.00 5 82.42 75 59.2 1.69 75 51.9 0.56 51 874.3 48.79 6 87.93 71 57.6 1.86 66 52.4 0.91 46 861.6 64.21 7 88.04 88 68.7 1.43 64 50.9 0.77 49 873.3 45.22 8 89.57 78 61.9 1.48 65 53.5 0.75 53 915.4 56.55 9 90.44 98 74.3 1.58 78 52.2 0.52 52 830.1 47.63 10 90.66 99 73.2 1.42 63 52.3 0.95 43 782.2 55.79 11 90.96 80 70.2 1.65 68 52.7 0.56 54 907.8 46.00 12 92.12 89 75.2 1.38 62 50.9 0.60 53 839.9 46.41 13 92.14 85 69.3 1.84 66 50.5 0.68 48 846.7 45.24 14 92.24 93 69.8 1.74 92 61.2 0.83 59 937.1 44.75 15 92.66 90 68.7 1.35 71 56.7 0.56 50 880.6 45.22 16 93.26 84 69.1 1.51 66 49.4 0.70 52 940.9 46.48 17 93.34 96 71.8 1.25 65 57.1 0.84 53 889.0 52.74 18 93.72 95 74.4 1.66 64 52.7 0.77 56 922.2 38.83 19 95.33 90 71.7 1.29 83 60.7 0.82 51 834.3 46.02 20 96.95 97 73.1 2.21 85 63.4 0.69 58 860.5 46.98 Ave 88.90 88 68.3 1.56 70 53.7 0.69 52 867.7 47.60 +/- 5.88 8 5.1 0.24 8 4.1 0.14 4 47.9 7.35 Min 74.67 71 57.6 1.24 62 48.2 0.49 43 750.0 31.21 Max 96.95 99 75.2 2.21 92 63.4 0.95 59 940.9 64.21 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, 891 upper limits, 1819 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1227 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, 1227 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, 1227 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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 : 34 with multiple assignment possibilities : 1058 with given assignment possibilities : 0 with unique volume contribution : 484 with multiple volume contributions : 608 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 802 with assignment : 1095 with unique assignment : 571 with multiple assignment : 524 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 : 1095 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.2 QD1 LEU 9 2.9 QD2 LEU 23 5.9 HB3 PRO 31 3.2 QB ALA 33 3.6 QG2 THR 39 2.6 HA LYS+ 44 3.2 HA1 GLY 58 5.5 QG2 VAL 62 3.1 HN LYS+ 66 4.0 HB3 SER 69 3.0 HG LEU 74 6.0 QD1 LEU 74 3.0 HG3 ARG+ 84 4.3 HB2 PRO 86 4.9 HA ASN 89 11.6 HB VAL 99 3.1 QG1 VAL 99 2.9 QD1 ILE 100 4.0 QG2 ILE 101 7.9 QD1 ILE 101 4.1 QB ALA 103 3.0 HG3 LYS+ 108 2.5 HB3 ASP- 115 3.0 QG2 VAL 125 2.9 HG3 MET 126 3.4 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 : 156 with assignment : 85 with unique assignment : 54 with multiple assignment : 31 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 : 135 without assignment possibility : 156 with one assignment possibility : 27 with multiple assignment possibilities : 794 with given assignment possibilities : 0 with unique volume contribution : 466 with multiple volume contributions : 355 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 236 with assignment : 876 with unique assignment : 558 with multiple assignment : 318 with reference assignment : 599 with identical reference assignment : 380 with compatible reference assignment : 188 with incompatible reference assignment : 22 with additional reference assignment : 9 with additional assignment : 286 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 6.8 HN ALA 11 2.9 HN HIS+ 14 3.9 HB2 GLN 16 2.6 HN SER 77 2.8 HA ASN 89 6.1 QG2 THR 106 2.6 HN LYS+ 113 4.0 HN CYS 121 4.4 HN VAL 122 3.4 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2757 of 4589 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.08E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 289 of 4589 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.37E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1543 of 4589 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.24E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 4589 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2574 of 4325 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.58E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 809 upper limits added, 3/159 at lower/upper bound, average 4.77 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 809 upper limits, 1413 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.5% 3.00-3.99 A: 88 10.9% 4.00-4.99 A: 356 44.0% 5.00-5.99 A: 353 43.6% 6.00- A: 0 0.0% All: 809 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 278 of 4325 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.57 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 64 upper limits, 100 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 12.5% 4.00-4.99 A: 40 62.5% 5.00-5.99 A: 16 25.0% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1473 of 4325 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 684 upper limits added, 0/18 at lower/upper bound, average 4.38 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 684 upper limits, 1020 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 149 21.8% 4.00-4.99 A: 448 65.5% 5.00-5.99 A: 82 12.0% 6.00- A: 0 0.0% All: 684 100.0% - candid: distance delete 1020 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 809 upper limits, 1413 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 64 upper limits, 100 assignments. - candid: distance unique 62 duplicate distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 684 upper limits, 1020 assignments. - candid: distance unique 175 duplicate distance constraints deleted. - candid: distance multiple 491 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 829 upper limits, 1467 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.8% 3.00-3.99 A: 123 14.8% 4.00-4.99 A: 448 54.0% 5.00-5.99 A: 251 30.3% 6.00- A: 0 0.0% All: 829 100.0% - 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, 829 upper limits, 1467 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 47 s, f = 90.5108. Structure annealed in 47 s, f = 97.5876. Structure annealed in 47 s, f = 69.9580. Structure annealed in 48 s, f = 111.413. Structure annealed in 48 s, f = 89.8013. Structure annealed in 47 s, f = 65.4401. Structure annealed in 47 s, f = 84.7924. Structure annealed in 49 s, f = 80.3341. Structure annealed in 47 s, f = 99.1538. Structure annealed in 47 s, f = 82.0005. Structure annealed in 48 s, f = 84.0918. Structure annealed in 46 s, f = 73.8510. Structure annealed in 47 s, f = 109.831. Structure annealed in 48 s, f = 78.4919. Structure annealed in 47 s, f = 78.0271. Structure annealed in 48 s, f = 107.748. Structure annealed in 48 s, f = 97.4418. Structure annealed in 49 s, f = 116.358. Structure annealed in 47 s, f = 74.2092. Structure annealed in 49 s, f = 77.2320. Structure annealed in 47 s, f = 86.8405. Structure annealed in 47 s, f = 75.8433. Structure annealed in 47 s, f = 97.3744. Structure annealed in 48 s, f = 78.3010. Structure annealed in 46 s, f = 72.2112. Structure annealed in 47 s, f = 98.6781. Structure annealed in 47 s, f = 52.2728. Structure annealed in 48 s, f = 81.6906. Structure annealed in 47 s, f = 71.7828. Structure annealed in 47 s, f = 94.4950. Structure annealed in 47 s, f = 79.5510. Structure annealed in 46 s, f = 59.4475. Structure annealed in 46 s, f = 82.7781. Structure annealed in 47 s, f = 76.4837. Structure annealed in 48 s, f = 117.686. Structure annealed in 47 s, f = 110.215. Structure annealed in 46 s, f = 42.3423. Structure annealed in 47 s, f = 72.5814. Structure annealed in 47 s, f = 63.7937. Structure annealed in 49 s, f = 85.2863. Structure annealed in 47 s, f = 69.8145. Structure annealed in 47 s, f = 69.6496. Structure annealed in 47 s, f = 53.0310. Structure annealed in 48 s, f = 131.302. Structure annealed in 46 s, f = 53.8266. Structure annealed in 47 s, f = 73.9079. Structure annealed in 48 s, f = 82.3731. Structure annealed in 47 s, f = 77.3094. Structure annealed in 48 s, f = 102.188. Structure annealed in 48 s, f = 80.4963. Structure annealed in 47 s, f = 86.9531. Structure annealed in 48 s, f = 100.500. Structure annealed in 47 s, f = 81.6628. Structure annealed in 49 s, f = 131.807. Structure annealed in 47 s, f = 64.2963. Structure annealed in 48 s, f = 73.8279. Structure annealed in 47 s, f = 79.8738. Structure annealed in 47 s, f = 84.9856. Structure annealed in 47 s, f = 99.9186. Structure annealed in 47 s, f = 73.2456. Structure annealed in 49 s, f = 83.3189. Structure annealed in 48 s, f = 80.6891. Structure annealed in 49 s, f = 85.4465. Structure annealed in 47 s, f = 68.5865. Structure annealed in 47 s, f = 67.0160. Structure annealed in 48 s, f = 167.109. Structure annealed in 47 s, f = 79.5283. Structure annealed in 47 s, f = 68.1415. Structure annealed in 48 s, f = 109.268. Structure annealed in 48 s, f = 115.504. Structure annealed in 48 s, f = 68.8346. Structure annealed in 47 s, f = 77.4883. Structure annealed in 47 s, f = 75.4316. Structure annealed in 47 s, f = 88.9373. Structure annealed in 47 s, f = 82.7730. Structure annealed in 47 s, f = 72.0899. Structure annealed in 47 s, f = 67.2290. Structure annealed in 47 s, f = 92.2069. Structure annealed in 47 s, f = 43.0667. Structure annealed in 47 s, f = 103.173. Structure annealed in 47 s, f = 64.2415. Structure annealed in 48 s, f = 76.9328. Structure annealed in 48 s, f = 96.4492. Structure annealed in 47 s, f = 86.5128. Structure annealed in 47 s, f = 107.529. Structure annealed in 47 s, f = 63.5999. Structure annealed in 48 s, f = 129.235. Structure annealed in 47 s, f = 72.3656. Structure annealed in 47 s, f = 121.840. Structure annealed in 47 s, f = 77.8561. Structure annealed in 49 s, f = 79.6769. Structure annealed in 49 s, f = 83.4391. Structure annealed in 47 s, f = 79.8260. Structure annealed in 48 s, f = 92.5227. Structure annealed in 47 s, f = 72.2884. Structure annealed in 47 s, f = 89.0087. Structure annealed in 47 s, f = 76.0071. Structure annealed in 49 s, f = 102.105. Structure annealed in 48 s, f = 53.0674. Structure annealed in 47 s, f = 91.1448. 100 structures finished in 1192 s (11 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 42.34 115 44.6 1.05 29 33.8 0.51 37 582.8 34.89 2 43.07 105 35.5 1.15 32 29.1 0.41 35 646.3 40.14 3 52.27 125 49.0 1.43 32 35.2 0.56 46 732.6 31.71 4 53.03 116 47.2 1.57 34 35.0 0.65 38 672.0 41.68 5 53.07 115 44.2 1.31 37 36.0 0.58 41 706.5 47.96 6 53.83 134 54.4 1.28 37 36.8 0.39 35 577.8 41.19 7 59.45 125 50.1 1.26 52 42.4 0.58 36 627.4 53.09 8 63.60 134 57.2 1.48 46 39.1 0.55 39 633.1 44.74 9 63.79 130 54.4 1.43 42 37.5 0.50 45 796.3 40.33 10 64.24 109 48.1 1.72 41 40.4 0.59 40 668.8 46.66 11 64.30 127 55.9 1.61 62 47.5 0.48 46 673.7 42.31 12 65.44 121 51.7 1.41 43 36.8 0.59 43 728.5 56.22 13 67.02 118 45.2 1.16 29 32.8 0.59 40 842.3 60.34 14 67.23 126 53.8 1.18 52 45.7 0.78 50 806.8 35.25 15 68.14 137 57.0 1.99 52 47.3 0.57 47 705.6 27.64 16 68.59 123 52.0 1.84 44 37.4 0.58 41 788.4 42.74 17 68.83 130 55.9 1.30 53 40.0 0.67 50 799.7 48.87 18 69.65 137 54.5 2.20 45 42.2 0.58 43 735.7 55.05 19 69.81 128 58.2 2.08 48 41.8 0.52 41 679.1 43.47 20 69.96 142 59.8 1.85 55 45.4 0.50 49 812.2 36.29 Ave 61.38 125 51.4 1.51 43 39.1 0.56 42 710.8 43.53 +/- 8.53 10 5.8 0.32 9 4.9 0.08 5 76.3 8.21 Min 42.34 105 35.5 1.05 29 29.1 0.39 35 577.8 27.64 Max 69.96 142 59.8 2.20 62 47.5 0.78 50 842.3 60.34 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, 829 upper limits, 1467 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1227 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, 1227 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, 1227 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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 : 34 with multiple assignment possibilities : 1058 with given assignment possibilities : 0 with unique volume contribution : 566 with multiple volume contributions : 526 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 811 with assignment : 1086 with unique assignment : 642 with multiple assignment : 444 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 : 1086 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 5.0 QD1 LEU 9 4.1 QD2 LEU 23 5.9 HB3 PRO 31 3.1 QB ALA 33 3.3 HA LYS+ 44 3.3 HA ILE 48 3.6 HA1 GLY 58 4.0 QG2 VAL 62 3.6 HN LYS+ 66 4.0 HB3 SER 69 2.9 HG LEU 74 7.9 QD1 LEU 74 3.0 QD2 LEU 74 2.8 HG3 ARG+ 84 4.5 HB2 PRO 86 5.1 HA ASN 89 10.8 HA LEU 90 2.5 QG2 VAL 94 2.5 HB VAL 99 3.9 QG1 VAL 99 2.8 QD1 ILE 100 4.0 QG2 ILE 101 7.9 QD1 ILE 101 4.1 HE22 GLN 102 3.0 QB ALA 103 4.8 HB3 ASP- 115 3.0 QG2 VAL 125 2.9 HG3 MET 126 3.3 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 : 158 with assignment : 83 with unique assignment : 61 with multiple assignment : 22 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 : 135 without assignment possibility : 156 with one assignment possibility : 27 with multiple assignment possibilities : 794 with given assignment possibilities : 0 with unique volume contribution : 533 with multiple volume contributions : 288 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 234 with assignment : 878 with unique assignment : 614 with multiple assignment : 264 with reference assignment : 599 with identical reference assignment : 409 with compatible reference assignment : 155 with incompatible reference assignment : 26 with additional reference assignment : 9 with additional assignment : 288 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 6.5 HN ALA 11 2.9 HN HIS+ 14 3.9 HB2 GLN 16 2.6 HN ARG+ 22 2.7 HA ASN 89 6.1 HN LYS+ 113 3.9 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2541 of 4270 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.13E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 269 of 4270 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.14E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1460 of 4270 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.34E+08 set for 2296 atoms. - candid: peaks unassign ** Assignment of 4270 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2417 of 4080 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.61E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 797 upper limits added, 1/350 at lower/upper bound, average 5.09 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 797 upper limits, 1244 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 32 4.0% 4.00-4.99 A: 222 27.9% 5.00-5.99 A: 540 67.8% 6.00- A: 0 0.0% All: 797 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 263 of 4080 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.79E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/26 at lower/upper bound, average 5.13 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 64 upper limits, 85 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 3.1% 4.00-4.99 A: 20 31.3% 5.00-5.99 A: 42 65.6% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1400 of 4080 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.18E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 685 upper limits added, 0/99 at lower/upper bound, average 4.83 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 685 upper limits, 948 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 47 6.9% 4.00-4.99 A: 357 52.1% 5.00-5.99 A: 281 41.0% 6.00- A: 0 0.0% All: 685 100.0% - candid: distance delete 948 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 797 upper limits, 1244 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 64 upper limits, 85 assignments. - candid: distance unique 81 duplicate distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 685 upper limits, 948 assignments. - candid: distance unique 188 duplicate distance constraints deleted. - candid: distance multiple 534 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 743 upper limits, 1179 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 29 3.9% 4.00-4.99 A: 257 34.6% 5.00-5.99 A: 455 61.2% 6.00- A: 0 0.0% All: 743 100.0% - 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, 743 upper limits, 1179 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 45 s, f = 88.3906. Structure annealed in 44 s, f = 26.7096. Structure annealed in 44 s, f = 30.1428. Structure annealed in 44 s, f = 36.0028. Structure annealed in 43 s, f = 17.7799. Structure annealed in 44 s, f = 37.8459. Structure annealed in 43 s, f = 26.0688. Structure annealed in 45 s, f = 38.2433. Structure annealed in 43 s, f = 19.8871. Structure annealed in 43 s, f = 43.1095. Structure annealed in 43 s, f = 72.0427. Structure annealed in 44 s, f = 49.9836. Structure annealed in 45 s, f = 53.6306. Structure annealed in 45 s, f = 53.0203. Structure annealed in 44 s, f = 33.0593. Structure annealed in 46 s, f = 41.3030. Structure annealed in 44 s, f = 30.2877. Structure annealed in 44 s, f = 47.1566. Structure annealed in 44 s, f = 70.4033. Structure annealed in 43 s, f = 61.2041. Structure annealed in 44 s, f = 54.5994. Structure annealed in 45 s, f = 80.1339. Structure annealed in 44 s, f = 67.9490. Structure annealed in 44 s, f = 42.7728. Structure annealed in 44 s, f = 36.6105. Structure annealed in 44 s, f = 60.8945. Structure annealed in 44 s, f = 53.2066. Structure annealed in 44 s, f = 54.2647. Structure annealed in 44 s, f = 49.6883. Structure annealed in 44 s, f = 36.5329. Structure annealed in 44 s, f = 49.6245. Structure annealed in 45 s, f = 58.6210. Structure annealed in 44 s, f = 33.8131. Structure annealed in 44 s, f = 89.3031. Structure annealed in 45 s, f = 91.5983. Structure annealed in 45 s, f = 71.3557. Structure annealed in 44 s, f = 55.6505. Structure annealed in 44 s, f = 48.2083. Structure annealed in 44 s, f = 35.7398. Structure annealed in 44 s, f = 28.5202. Structure annealed in 44 s, f = 47.1138. Structure annealed in 43 s, f = 35.0450. Structure annealed in 44 s, f = 48.1234. Structure annealed in 44 s, f = 69.5892. Structure annealed in 44 s, f = 28.3057. Structure annealed in 45 s, f = 44.9938. Structure annealed in 44 s, f = 19.8201. Structure annealed in 44 s, f = 59.0328. Structure annealed in 43 s, f = 60.4190. Structure annealed in 44 s, f = 58.2658. Structure annealed in 44 s, f = 67.5004. Structure annealed in 43 s, f = 23.3005. Structure annealed in 44 s, f = 34.6076. Structure annealed in 43 s, f = 42.0821. Structure annealed in 43 s, f = 39.9952. Structure annealed in 43 s, f = 42.9586. Structure annealed in 44 s, f = 50.7420. Structure annealed in 44 s, f = 26.0725. Structure annealed in 43 s, f = 42.1050. Structure annealed in 43 s, f = 31.0467. Structure annealed in 44 s, f = 57.3800. Structure annealed in 44 s, f = 23.8453. Structure annealed in 45 s, f = 50.3676. Structure annealed in 43 s, f = 23.8376. Structure annealed in 44 s, f = 69.8081. Structure annealed in 44 s, f = 36.8218. Structure annealed in 44 s, f = 47.5589. Structure annealed in 45 s, f = 84.6395. Structure annealed in 44 s, f = 73.3994. Structure annealed in 44 s, f = 47.3492. Structure annealed in 44 s, f = 46.2971. Structure annealed in 44 s, f = 52.9909. Structure annealed in 44 s, f = 76.9186. Structure annealed in 44 s, f = 55.7180. Structure annealed in 44 s, f = 50.7752. Structure annealed in 45 s, f = 67.4744. Structure annealed in 44 s, f = 58.9391. Structure annealed in 43 s, f = 21.9595. Structure annealed in 45 s, f = 60.9360. Structure annealed in 44 s, f = 59.0953. Structure annealed in 44 s, f = 31.6150. Structure annealed in 44 s, f = 41.9814. Structure annealed in 44 s, f = 46.3900. Structure annealed in 44 s, f = 29.1286. Structure annealed in 45 s, f = 51.8379. Structure annealed in 45 s, f = 47.5339. Structure annealed in 44 s, f = 86.7540. Structure annealed in 44 s, f = 49.3066. Structure annealed in 45 s, f = 35.0877. Structure annealed in 43 s, f = 83.5962. Structure annealed in 44 s, f = 47.1203. Structure annealed in 44 s, f = 56.1545. Structure annealed in 44 s, f = 40.4959. Structure annealed in 43 s, f = 62.8268. Structure annealed in 44 s, f = 55.0924. Structure annealed in 44 s, f = 68.1756. Structure annealed in 44 s, f = 72.6107. Structure annealed in 45 s, f = 29.4081. Structure annealed in 44 s, f = 57.3950. Structure annealed in 44 s, f = 57.7128. 100 structures finished in 1105 s (11 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 17.78 61 17.3 0.83 7 13.8 0.36 20 365.5 35.80 2 19.82 62 19.3 1.27 6 13.9 0.30 23 401.6 33.71 3 19.89 67 19.5 0.78 8 15.1 0.34 23 419.8 32.59 4 21.96 61 19.7 1.25 8 15.9 0.30 27 423.6 30.73 5 23.30 69 22.4 0.90 15 17.9 0.38 21 398.5 35.94 6 23.84 62 20.6 1.24 8 15.3 0.43 27 479.8 37.46 7 23.85 71 22.0 0.91 9 16.5 0.45 22 427.9 34.36 8 26.07 65 23.0 0.78 18 20.8 0.39 31 490.0 34.82 9 26.07 72 25.0 1.20 18 23.4 0.46 24 433.5 38.31 10 26.71 63 21.1 0.83 16 18.3 0.40 21 448.4 41.95 11 28.31 61 20.6 1.40 10 19.6 0.31 27 495.6 54.30 12 28.52 69 24.6 1.27 18 23.4 0.59 27 480.4 31.87 13 29.13 67 23.2 1.03 7 16.5 0.47 23 503.7 44.37 14 29.41 69 24.4 1.07 27 24.2 0.77 22 369.8 39.21 15 30.14 70 24.9 0.97 16 23.7 0.44 34 506.9 38.35 16 30.29 72 23.0 1.24 22 23.8 0.52 32 568.9 36.29 17 31.05 73 26.9 1.05 26 26.0 0.57 31 503.8 30.28 18 31.61 73 26.2 1.28 20 23.5 0.38 35 580.5 31.84 19 33.06 75 27.6 1.23 26 26.8 0.56 40 568.8 31.12 20 33.81 79 29.5 1.30 17 26.4 0.36 39 609.7 27.67 Ave 26.73 68 23.0 1.09 15 20.2 0.44 27 473.8 36.05 +/- 4.49 5 3.1 0.19 7 4.3 0.12 6 68.9 5.80 Min 17.78 61 17.3 0.78 6 13.8 0.30 20 365.5 27.67 Max 33.81 79 29.5 1.40 27 26.8 0.77 40 609.7 54.30 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, 743 upper limits, 1179 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1227 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, 1227 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, 1227 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 528 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 599 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 : 34 with multiple assignment possibilities : 1058 with given assignment possibilities : 0 with unique volume contribution : 1050 with multiple volume contributions : 0 eliminated by violation filter : 42 Peaks: selected : 1897 without assignment : 860 with assignment : 1037 with unique assignment : 1037 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 : 1037 Atoms with eliminated volume contribution > 2.5: HB2 HIS+ 8 4.9 QD1 LEU 9 3.3 QD2 LEU 23 5.6 QB ALA 33 2.7 HA LYS+ 44 4.3 HA ILE 48 3.8 HA PRO 59 2.5 HG2 PRO 59 2.5 QG2 VAL 62 5.2 HN LYS+ 66 4.0 HB3 SER 69 3.4 HG LEU 74 6.3 QD1 LEU 74 5.1 HB2 ARG+ 84 2.5 HG3 ARG+ 84 3.3 HB2 PRO 86 4.3 HB2 SER 88 3.6 HA ASN 89 10.5 HB VAL 99 2.9 QG1 VAL 99 2.6 QD1 ILE 100 5.0 QG2 ILE 101 8.7 QD1 ILE 101 4.4 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 : 159 with assignment : 82 with unique assignment : 82 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 : 55 Atoms with eliminated volume contribution > 2.5: QE PHE 21 2.5 Peaks: selected : 1112 with diagonal assignment : 135 without assignment possibility : 156 with one assignment possibility : 27 with multiple assignment possibilities : 794 with given assignment possibilities : 0 with unique volume contribution : 803 with multiple volume contributions : 0 eliminated by violation filter : 18 Peaks: selected : 1112 without assignment : 255 with assignment : 857 with unique assignment : 857 with multiple assignment : 0 with reference assignment : 599 with identical reference assignment : 502 with compatible reference assignment : 0 with incompatible reference assignment : 84 with additional reference assignment : 13 with additional assignment : 271 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 4.9 HN HIS+ 14 3.4 HN ARG+ 22 2.6 HN LYS+ 66 3.0 HA ASN 89 3.9 QB ALA 91 2.7 HN ILE 100 2.8 QG2 THR 106 2.7 HN LYS+ 113 4.0 - 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 6.39E+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 1.01E+08 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 1.33E+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, 882 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 5.22E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 699 upper limits added, 1/242 at lower/upper bound, average 4.97 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 699 upper limits, 699 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 48 6.9% 4.00-4.99 A: 256 36.6% 5.00-5.99 A: 392 56.1% 6.00- A: 0 0.0% All: 699 100.0% - 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, 74 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 2.55E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 60 upper limits added, 0/11 at lower/upper bound, average 4.86 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 60 upper limits, 60 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 10.0% 4.00-4.99 A: 29 48.3% 5.00-5.99 A: 25 41.7% 6.00- A: 0 0.0% All: 60 100.0% - 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, 793 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1112 peaks, 599 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.47E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 658 upper limits added, 0/116 at lower/upper bound, average 4.88 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 658 upper limits, 658 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 37 5.6% 4.00-4.99 A: 328 49.8% 5.00-5.99 A: 293 44.5% 6.00- A: 0 0.0% All: 658 100.0% - candid: distance delete 658 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 699 upper limits, 699 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 60 upper limits, 60 assignments. - candid: distance unique 125 duplicate distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 658 upper limits, 658 assignments. - candid: distance unique 248 duplicate distance constraints deleted. - candid: distance multiple 464 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 580 upper limits, 580 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 30 5.2% 4.00-4.99 A: 239 41.2% 5.00-5.99 A: 309 53.3% 6.00- A: 0 0.0% All: 580 100.0% - 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, 580 upper limits, 580 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 38 s, f = 51.2849. Structure annealed in 38 s, f = 46.7872. Structure annealed in 38 s, f = 43.1132. Structure annealed in 38 s, f = 51.1263. Structure annealed in 38 s, f = 40.3990. Structure annealed in 38 s, f = 51.6002. Structure annealed in 38 s, f = 40.1879. Structure annealed in 39 s, f = 53.0362. Structure annealed in 37 s, f = 26.3977. Structure annealed in 38 s, f = 58.1820. Structure annealed in 39 s, f = 30.8673. Structure annealed in 38 s, f = 14.4896. Structure annealed in 38 s, f = 49.8733. Structure annealed in 38 s, f = 16.7811. Structure annealed in 38 s, f = 13.2034. Structure annealed in 39 s, f = 25.0604. Structure annealed in 37 s, f = 29.4712. Structure annealed in 38 s, f = 23.8125. Structure annealed in 39 s, f = 21.0697. Structure annealed in 38 s, f = 20.2192. Structure annealed in 39 s, f = 56.9424. Structure annealed in 38 s, f = 60.3840. Structure annealed in 38 s, f = 35.4971. Structure annealed in 38 s, f = 55.1365. Structure annealed in 38 s, f = 20.7658. Structure annealed in 38 s, f = 30.5965. Structure annealed in 38 s, f = 31.4331. Structure annealed in 38 s, f = 40.1532. Structure annealed in 37 s, f = 36.8413. Structure annealed in 38 s, f = 42.1478. Structure annealed in 38 s, f = 23.8641. Structure annealed in 38 s, f = 35.9066. Structure annealed in 38 s, f = 42.8284. Structure annealed in 38 s, f = 37.0645. Structure annealed in 39 s, f = 47.3086. Structure annealed in 38 s, f = 27.8889. Structure annealed in 38 s, f = 50.8943. Structure annealed in 38 s, f = 29.3142. Structure annealed in 38 s, f = 23.8277. Structure annealed in 38 s, f = 23.0655. Structure annealed in 39 s, f = 67.7789. Structure annealed in 37 s, f = 15.9864. Structure annealed in 38 s, f = 17.6846. Structure annealed in 39 s, f = 23.1737. Structure annealed in 38 s, f = 31.3072. Structure annealed in 38 s, f = 48.7968. Structure annealed in 38 s, f = 12.9932. Structure annealed in 37 s, f = 18.5120. Structure annealed in 39 s, f = 45.9118. Structure annealed in 38 s, f = 19.9630. Structure annealed in 38 s, f = 42.4375. Structure annealed in 38 s, f = 28.9595. Structure annealed in 38 s, f = 21.1718. Structure annealed in 38 s, f = 45.6658. Structure annealed in 38 s, f = 17.6019. Structure annealed in 37 s, f = 28.8647. Structure annealed in 39 s, f = 67.4609. Structure annealed in 38 s, f = 30.6307. Structure annealed in 38 s, f = 39.7844. Structure annealed in 38 s, f = 20.9448. Structure annealed in 38 s, f = 40.0117. Structure annealed in 38 s, f = 15.7848. Structure annealed in 38 s, f = 38.0062. Structure annealed in 38 s, f = 24.2227. Structure annealed in 38 s, f = 28.4791. Structure annealed in 38 s, f = 31.7294. Structure annealed in 39 s, f = 26.1598. Structure annealed in 38 s, f = 43.2614. Structure annealed in 38 s, f = 29.2284. Structure annealed in 37 s, f = 16.4323. Structure annealed in 38 s, f = 18.7656. Structure annealed in 38 s, f = 39.1300. Structure annealed in 37 s, f = 13.2336. Structure annealed in 37 s, f = 19.0567. Structure annealed in 38 s, f = 56.3037. Structure annealed in 38 s, f = 40.9930. Structure annealed in 38 s, f = 29.0482. Structure annealed in 39 s, f = 63.6972. Structure annealed in 38 s, f = 53.7186. Structure annealed in 39 s, f = 40.0037. Structure annealed in 38 s, f = 15.0522. Structure annealed in 39 s, f = 18.8884. Structure annealed in 37 s, f = 15.3942. Structure annealed in 39 s, f = 24.7049. Structure annealed in 38 s, f = 27.3922. Structure annealed in 39 s, f = 32.7404. Structure annealed in 38 s, f = 19.9774. Structure annealed in 38 s, f = 26.4957. Structure annealed in 38 s, f = 24.2032. Structure annealed in 39 s, f = 22.4672. Structure annealed in 37 s, f = 17.9045. Structure annealed in 38 s, f = 28.9735. Structure annealed in 37 s, f = 36.9964. Structure annealed in 38 s, f = 26.0499. Structure annealed in 38 s, f = 16.2227. Structure annealed in 38 s, f = 27.1889. Structure annealed in 38 s, f = 19.9214. Structure annealed in 38 s, f = 15.5212. Structure annealed in 39 s, f = 33.3640. Structure annealed in 38 s, f = 17.4315. 100 structures finished in 956 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 12.99 30 10.5 0.96 2 6.8 0.31 15 313.3 30.40 2 13.20 29 9.9 0.96 1 6.4 0.22 21 362.3 33.80 3 13.23 33 10.3 0.94 3 8.5 0.23 13 287.4 35.63 4 14.49 33 9.9 0.93 1 7.5 0.22 18 358.2 31.39 5 15.05 39 11.8 0.95 1 7.2 0.21 16 348.1 36.00 6 15.39 36 11.3 1.01 3 8.5 0.51 17 341.6 37.92 7 15.52 35 12.0 0.97 6 8.9 0.37 17 348.4 32.22 8 15.78 34 11.9 0.90 3 10.6 0.26 18 355.7 34.65 9 15.99 45 14.6 1.11 2 10.4 0.30 16 303.4 36.16 10 16.22 38 14.1 0.95 3 10.0 0.28 20 367.8 37.63 11 16.43 48 15.9 1.07 5 13.0 0.30 17 308.4 33.57 12 16.78 43 14.6 1.05 8 11.8 0.42 18 335.8 35.14 13 17.43 43 14.6 0.89 5 11.9 0.31 23 411.8 32.32 14 17.60 39 12.6 1.04 5 9.1 0.38 23 423.4 32.87 15 17.68 47 14.1 0.97 4 10.9 0.36 21 406.4 33.56 16 17.90 36 12.6 1.08 11 12.3 0.45 24 411.8 29.60 17 18.51 58 19.2 1.08 5 14.1 0.25 21 376.2 32.29 18 18.77 54 16.3 0.96 9 12.9 0.34 22 394.5 31.69 19 18.89 55 16.7 0.86 9 15.4 0.35 26 433.5 32.32 20 19.06 40 13.6 1.11 11 11.1 0.75 19 352.7 38.52 Ave 16.35 41 13.3 0.99 5 10.4 0.34 19 362.0 33.88 +/- 1.86 8 2.4 0.07 3 2.4 0.12 3 40.6 2.45 Min 12.99 29 9.9 0.86 1 6.4 0.21 13 287.4 29.60 Max 19.06 58 19.2 1.11 11 15.4 0.75 26 433.5 38.52 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>