___________________________________________________________________ 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_final calculat ion=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 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 CG MET 1 39.186 27.400 34.320 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 CD GLN 16 175.412 176.000 182.900 NE2 GLN 16 118.448 108.400 116.380 CG GLU- 18 42.365 29.800 39.200 HG3 GLU- 18 2.980 1.480 2.790 HB3 PRO 31 3.472 -0.150 2.910 CA SER 41 63.243 53.000 62.900 CB GLU- 45 37.052 25.010 36.500 CD PRO 52 36.603 46.500 52.600 CG PRO 52 28.682 24.100 28.600 NE ARG+ 53 110.141 78.960 89.300 HE3 LYS+ 63 3.282 1.310 3.230 CG LYS+ 66 17.916 20.900 26.440 CD LYS+ 66 36.175 25.400 33.500 HE3 LYS+ 66 3.257 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 3.087 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 CG ASN 89 174.032 174.350 178.700 ND2 ASN 89 126.698 104.000 119.430 HB2 LEU 90 2.796 -1.400 2.430 CD LYS+ 110 38.019 25.400 33.500 CB LYS+ 111 38.644 27.500 38.310 CG LYS+ 111 12.787 20.900 26.440 CE MET 118 19.584 13.000 19.200 CG LYS+ 120 14.288 20.900 26.440 CE LYS+ 120 29.861 38.700 44.100 CG2 VAL 125 61.605 15.300 26.200 31 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_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 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_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN ALA 11 8.212 8.217 0.051 7 NE2 GLN 16 118.448 122.546 8.312 6 HE21 GLN 16 7.407 7.057 0.702 3 HE22 GLN 16 7.941 8.083 0.311 6 HB3 ASP- 36 2.580 2.581 0.059 2 HN LYS+ 44 7.886 7.896 0.055 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 1.126 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 -0.420 HG LEU 74 84 1 0.059 HB3 ASP- 36 216 1 0.202 HA VAL 73 248 1 -0.051 HN ALA 11 332 1 0.155 HE22 GLN 16 332 2 0.168 HE22 GLN 16 332 3 4.098 NE2 GLN 16 337 2 0.702 HE21 GLN 16 337 3 4.098 NE2 GLN 16 347 2 0.171 HE22 GLN 16 347 3 4.299 NE2 GLN 16 363 2 0.128 HE22 GLN 16 363 3 4.130 NE2 GLN 16 387 1 -0.034 HN HIS+ 8 392 1 0.421 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 -0.055 HN LYS+ 44 793 2 0.048 HN SER 88 837 1 -0.058 HB3 ASP- 36 927 1 0.274 HA ILE 48 953 1 -0.274 HA ILE 48 1055 1 -0.042 HN LYS+ 78 1136 1 -0.351 HE21 GLN 16 1136 2 -0.350 HE21 GLN 16 1136 3 -8.312 NE2 GLN 16 1138 1 -0.311 HE22 GLN 16 1138 2 -0.311 HE22 GLN 16 1138 3 -8.312 NE2 GLN 16 32 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_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 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_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks n15no.peaks append Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3306 peaks set. - candid:loadlists: peaks select none 0 of 3306 peaks, 0 of 3306 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3306 peaks deleted. - candid:loadlists: peaks select "! *, *" 3306 of 3306 peaks, 3306 of 3306 assignments selected. - candid: peaks select " ** list=1" 1897 of 3306 peaks, 5715 of 11367 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 4.61E+06 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 906 upper limits added, 11/0 at lower/upper bound, average 3.54 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 906 upper limits, 4579 assignments. - candid: caltab Distance constraints: -2.99 A: 152 16.8% 3.00-3.99 A: 577 63.7% 4.00-4.99 A: 177 19.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 906 100.0% - candid: peaks select " ** list=2" 241 of 3306 peaks, 501 of 11367 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.86E+06 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 82 upper limits added, 0/0 at lower/upper bound, average 3.44 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 82 upper limits, 338 assignments. - candid: caltab Distance constraints: -2.99 A: 7 8.5% 3.00-3.99 A: 74 90.2% 4.00-4.99 A: 1 1.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 82 100.0% - candid: peaks select " ** list=3" 1168 of 3306 peaks, 5151 of 11367 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 7.34E+06 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 842 upper limits added, 0/5 at lower/upper bound, average 3.95 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 842 upper limits, 4751 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.7% 3.00-3.99 A: 449 53.3% 4.00-4.99 A: 352 41.8% 5.00-5.99 A: 18 2.1% 6.00- A: 0 0.0% All: 842 100.0% - candid: distance delete 4751 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 906 upper limits, 4579 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 82 upper limits, 338 assignments. - candid: distance unique 33 duplicate distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 842 upper limits, 4751 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 502 of 1751 distance constraints, 2651 of 9311 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 502 constraints: 2 unchanged, 500 combined, 0 deleted. - candid: distance select "*, *" 1751 of 1751 distance constraints, 12391 of 12391 assignments selected. - candid: distance multiple 334 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1417 upper limits, 10916 assignments. - candid: caltab Distance constraints: -2.99 A: 207 14.6% 3.00-3.99 A: 928 65.5% 4.00-4.99 A: 273 19.3% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1417 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, 1417 upper limits, 10916 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 119 s, f = 530.071. Structure annealed in 119 s, f = 674.761. Structure annealed in 123 s, f = 500.612. Structure annealed in 118 s, f = 594.163. Structure annealed in 123 s, f = 571.258. Structure annealed in 124 s, f = 625.991. Structure annealed in 121 s, f = 580.749. Structure annealed in 124 s, f = 494.006. Structure annealed in 126 s, f = 567.051. Structure annealed in 126 s, f = 587.234. Structure annealed in 125 s, f = 573.341. Structure annealed in 123 s, f = 575.714. Structure annealed in 124 s, f = 535.833. Structure annealed in 123 s, f = 492.449. Structure annealed in 125 s, f = 665.096. Structure annealed in 126 s, f = 433.340. Structure annealed in 125 s, f = 730.586. Structure annealed in 124 s, f = 464.298. Structure annealed in 127 s, f = 589.139. Structure annealed in 130 s, f = 701.970. Structure annealed in 126 s, f = 459.812. Structure annealed in 122 s, f = 670.375. Structure annealed in 124 s, f = 580.387. Structure annealed in 124 s, f = 439.116. Structure annealed in 126 s, f = 607.749. Structure annealed in 125 s, f = 579.719. Structure annealed in 122 s, f = 501.212. Structure annealed in 128 s, f = 559.158. Structure annealed in 126 s, f = 598.006. Structure annealed in 126 s, f = 611.944. Structure annealed in 127 s, f = 512.328. Structure annealed in 123 s, f = 562.318. Structure annealed in 126 s, f = 572.641. Structure annealed in 127 s, f = 546.313. Structure annealed in 126 s, f = 546.657. Structure annealed in 128 s, f = 588.458. Structure annealed in 127 s, f = 507.268. Structure annealed in 124 s, f = 643.628. Structure annealed in 127 s, f = 549.288. Structure annealed in 132 s, f = 745.821. Structure annealed in 122 s, f = 599.262. Structure annealed in 128 s, f = 1163.13. Structure annealed in 126 s, f = 487.150. Structure annealed in 129 s, f = 578.425. Structure annealed in 126 s, f = 517.681. Structure annealed in 124 s, f = 531.454. Structure annealed in 128 s, f = 476.359. Structure annealed in 131 s, f = 674.334. Structure annealed in 124 s, f = 604.203. Structure annealed in 127 s, f = 703.989. Structure annealed in 125 s, f = 590.853. Structure annealed in 128 s, f = 547.454. Structure annealed in 127 s, f = 494.656. Structure annealed in 126 s, f = 501.136. Structure annealed in 127 s, f = 505.931. Structure annealed in 127 s, f = 518.201. Structure annealed in 127 s, f = 560.732. Structure annealed in 126 s, f = 568.024. Structure annealed in 127 s, f = 544.699. Structure annealed in 128 s, f = 605.309. Structure annealed in 130 s, f = 577.162. Structure annealed in 130 s, f = 600.983. Structure annealed in 132 s, f = 589.190. Structure annealed in 130 s, f = 552.135. Structure annealed in 135 s, f = 691.765. Structure annealed in 126 s, f = 615.394. Structure annealed in 123 s, f = 580.122. Structure annealed in 121 s, f = 661.490. Structure annealed in 125 s, f = 604.919. Structure annealed in 125 s, f = 598.914. Structure annealed in 122 s, f = 557.414. Structure annealed in 123 s, f = 627.229. Structure annealed in 115 s, f = 703.555. Structure annealed in 111 s, f = 473.170. Structure annealed in 116 s, f = 575.634. Structure annealed in 113 s, f = 548.721. Structure annealed in 113 s, f = 684.808. Structure annealed in 113 s, f = 524.054. Structure annealed in 114 s, f = 482.188. Structure annealed in 115 s, f = 661.873. Structure annealed in 114 s, f = 600.311. Structure annealed in 115 s, f = 462.913. Structure annealed in 116 s, f = 518.317. Structure annealed in 117 s, f = 495.397. Structure annealed in 117 s, f = 512.325. Structure annealed in 114 s, f = 539.761. Structure annealed in 110 s, f = 540.936. Structure annealed in 111 s, f = 577.480. Structure annealed in 112 s, f = 558.237. Structure annealed in 119 s, f = 714.721. Structure annealed in 116 s, f = 480.920. Structure annealed in 115 s, f = 644.955. Structure annealed in 113 s, f = 554.734. Structure annealed in 111 s, f = 663.444. Structure annealed in 116 s, f = 510.203. Structure annealed in 116 s, f = 735.595. Structure annealed in 115 s, f = 682.742. Structure annealed in 115 s, f = 559.458. Structure annealed in 115 s, f = 576.919. Structure annealed in 115 s, f = 600.555. 100 structures finished in 5297 s (52 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 1 433.34 28 259.4 2.67 287 159.6 0.96 64 1478.2 75.41 2 439.12 45 247.6 3.02 253 135.6 1.21 63 1374.3 64.29 3 459.81 35 250.9 2.96 285 162.0 1.29 64 1501.1 90.72 4 462.91 31 238.2 2.71 338 175.8 1.08 61 1550.0110.02 5 464.30 44 259.6 2.73 290 157.1 0.82 69 1493.8 70.19 6 473.17 40 260.6 3.71 293 154.1 0.83 59 1430.4 75.53 7 476.36 37 270.6 3.63 299 163.3 1.08 78 1409.6 72.36 8 480.88 41 262.2 3.33 307 173.3 1.07 70 1429.5 73.13 9 482.19 37 253.3 3.31 330 176.3 1.54 60 1409.9 74.49 10 487.15 40 266.0 2.99 352 190.9 1.44 63 1353.8 55.78 11 492.45 30 252.8 3.21 329 185.4 1.19 58 1342.3133.90 12 494.01 36 257.0 2.85 319 175.7 1.21 67 1677.1 87.91 13 494.66 41 265.3 3.48 321 171.5 1.06 72 1498.0 70.54 14 495.40 40 267.4 3.39 354 190.6 1.29 59 1288.5 55.37 15 500.61 32 253.5 3.05 355 191.5 1.57 73 1755.8 75.57 16 501.13 44 278.4 3.27 318 172.1 1.09 66 1510.2 59.98 17 501.21 42 254.6 3.71 362 190.1 1.21 68 1507.2 84.45 18 505.93 40 251.2 2.95 362 191.4 1.01 60 1452.1104.40 19 507.27 29 260.3 3.18 378 198.5 1.40 73 1697.6 94.11 20 510.20 37 275.8 2.71 328 183.3 1.07 71 1852.4 83.86 Ave 483.10 37 259.2 3.14 323 174.9 1.17 66 1500.6 80.60 +/- 21.41 5 9.4 0.32 31 15.6 0.20 6 141.1 18.75 Min 433.34 28 238.2 2.67 253 135.6 0.82 58 1288.5 55.37 Max 510.20 45 278.4 3.71 378 198.5 1.57 78 1852.4133.90 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, 1417 upper limits, 10916 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 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_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks n15no.peaks append Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3306 peaks set. - candid:loadlists: peaks select none 0 of 3306 peaks, 0 of 3306 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3306 peaks deleted. - candid:loadlists: peaks select "! *, *" 3306 of 3306 peaks, 3306 of 3306 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 : 421 without assignment possibility : 474 with one assignment possibility : 25 with multiple assignment possibilities : 977 with given assignment possibilities : 0 with unique volume contribution : 105 with multiple volume contributions : 897 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 576 with assignment : 1321 with unique assignment : 429 with multiple assignment : 892 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 : 1321 Atoms with eliminated volume contribution > 2.5: QD1 LEU 9 2.8 HE21 GLN 16 2.7 HE22 GLN 16 2.6 QB ALA 33 3.0 QD1 LEU 43 3.0 HA LYS+ 44 4.9 QG1 VAL 47 2.8 HD3 PRO 52 15.8 QG2 VAL 62 3.6 HA VAL 73 3.5 HG LEU 74 6.1 HB2 SER 85 3.0 HB3 SER 88 3.9 HA THR 95 2.8 QG2 ILE 101 5.1 QD1 ILE 101 5.0 HB2 LYS+ 120 2.7 Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 19 with multiple volume contributions : 65 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 122 with assignment : 119 with unique assignment : 52 with multiple assignment : 67 with reference assignment : 27 with identical reference assignment : 17 with compatible reference assignment : 9 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 92 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1168 with diagonal assignment : 162 without assignment possibility : 118 with one assignment possibility : 20 with multiple assignment possibilities : 868 with given assignment possibilities : 0 with unique volume contribution : 89 with multiple volume contributions : 799 eliminated by violation filter : 0 Peaks: selected : 1168 without assignment : 178 with assignment : 990 with unique assignment : 193 with multiple assignment : 797 with reference assignment : 605 with identical reference assignment : 128 with compatible reference assignment : 431 with incompatible reference assignment : 38 with additional reference assignment : 8 with additional assignment : 393 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 7.0 HN ALA 11 3.0 HN ARG+ 22 3.0 HN ASP- 36 3.0 HD3 PRO 52 9.8 HN HIS+ 98 3.8 HN LYS+ 113 4.0 - candid: peaks select " ** list=1" 1897 of 3306 peaks, 5547 of 10297 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.29E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3306 peaks, 475 of 10297 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.33E+08 set for 2296 atoms. - candid: peaks select " ** list=3" 1168 of 3306 peaks, 4275 of 10297 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 10297 peaks deleted. - candid: peaks select ** 3306 of 3306 peaks, 3306 of 3306 assignments selected. - candid: peaks select " ** list=1" 1897 of 3306 peaks, 5143 of 9521 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.83E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 859 upper limits added, 2/311 at lower/upper bound, average 5.03 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 859 upper limits, 3960 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 41 4.8% 4.00-4.99 A: 287 33.4% 5.00-5.99 A: 526 61.2% 6.00- A: 0 0.0% All: 859 100.0% - candid: peaks select " ** list=2" 241 of 3306 peaks, 471 of 9521 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.10E+08 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 78 upper limits added, 0/71 at lower/upper bound, average 5.45 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 78 upper limits, 304 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 0 0.0% 4.00-4.99 A: 3 3.8% 5.00-5.99 A: 75 96.2% 6.00- A: 0 0.0% All: 78 100.0% - candid: peaks select " ** list=3" 1168 of 3306 peaks, 3907 of 9521 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.32E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 795 upper limits added, 0/23 at lower/upper bound, average 4.34 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 795 upper limits, 3460 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 198 24.9% 4.00-4.99 A: 489 61.5% 5.00-5.99 A: 102 12.8% 6.00- A: 0 0.0% All: 795 100.0% - candid: distance delete 3460 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 859 upper limits, 3960 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 78 upper limits, 304 assignments. - candid: distance unique 42 duplicate distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 795 upper limits, 3460 assignments. - candid: distance unique 69 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 334 of 1621 distance constraints, 1701 of 7371 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 334 constraints: 2 unchanged, 332 combined, 0 deleted. - candid: distance select "*, *" 1621 of 1621 distance constraints, 9055 of 9055 assignments selected. - candid: distance multiple 497 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1124 upper limits, 7356 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.4% 3.00-3.99 A: 200 17.8% 4.00-4.99 A: 648 57.7% 5.00-5.99 A: 271 24.1% 6.00- A: 0 0.0% All: 1124 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, 1124 upper limits, 7356 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 78 s, f = 141.401. Structure annealed in 79 s, f = 126.850. Structure annealed in 80 s, f = 84.6586. Structure annealed in 80 s, f = 90.0692. Structure annealed in 77 s, f = 136.682. Structure annealed in 77 s, f = 86.3227. Structure annealed in 79 s, f = 95.3597. Structure annealed in 78 s, f = 71.6781. Structure annealed in 79 s, f = 106.117. Structure annealed in 78 s, f = 110.560. Structure annealed in 78 s, f = 123.756. Structure annealed in 76 s, f = 104.250. Structure annealed in 80 s, f = 120.074. Structure annealed in 79 s, f = 98.7095. Structure annealed in 79 s, f = 111.682. Structure annealed in 79 s, f = 78.9722. Structure annealed in 82 s, f = 109.460. Structure annealed in 78 s, f = 96.5247. Structure annealed in 80 s, f = 103.281. Structure annealed in 79 s, f = 111.503. Structure annealed in 78 s, f = 126.062. Structure annealed in 77 s, f = 79.1773. Structure annealed in 78 s, f = 110.513. Structure annealed in 79 s, f = 90.2686. Structure annealed in 78 s, f = 83.5111. Structure annealed in 77 s, f = 87.7849. Structure annealed in 80 s, f = 74.7250. Structure annealed in 78 s, f = 88.5049. Structure annealed in 76 s, f = 81.1272. Structure annealed in 81 s, f = 90.7458. Structure annealed in 78 s, f = 113.980. Structure annealed in 79 s, f = 118.085. Structure annealed in 77 s, f = 82.9919. Structure annealed in 78 s, f = 71.7557. Structure annealed in 78 s, f = 86.8808. Structure annealed in 80 s, f = 116.421. Structure annealed in 78 s, f = 115.903. Structure annealed in 81 s, f = 119.662. Structure annealed in 78 s, f = 136.318. Structure annealed in 80 s, f = 161.055. Structure annealed in 78 s, f = 96.6790. Structure annealed in 81 s, f = 188.851. Structure annealed in 81 s, f = 109.074. Structure annealed in 79 s, f = 132.317. Structure annealed in 78 s, f = 101.315. Structure annealed in 80 s, f = 80.8491. Structure annealed in 80 s, f = 94.4730. Structure annealed in 78 s, f = 95.8075. Structure annealed in 78 s, f = 88.2172. Structure annealed in 79 s, f = 126.283. Structure annealed in 78 s, f = 106.380. Structure annealed in 78 s, f = 138.503. Structure annealed in 78 s, f = 91.8971. Structure annealed in 78 s, f = 79.9143. Structure annealed in 79 s, f = 117.177. Structure annealed in 79 s, f = 78.8175. Structure annealed in 78 s, f = 98.4289. Structure annealed in 78 s, f = 93.4941. Structure annealed in 78 s, f = 80.5671. Structure annealed in 79 s, f = 109.100. Structure annealed in 76 s, f = 89.9574. Structure annealed in 77 s, f = 92.8289. Structure annealed in 76 s, f = 92.4277. Structure annealed in 78 s, f = 67.9947. Structure annealed in 77 s, f = 116.910. Structure annealed in 78 s, f = 87.4716. Structure annealed in 76 s, f = 72.0382. Structure annealed in 78 s, f = 130.180. Structure annealed in 79 s, f = 92.1921. Structure annealed in 79 s, f = 107.539. Structure annealed in 77 s, f = 88.0309. Structure annealed in 79 s, f = 141.941. Structure annealed in 78 s, f = 89.2012. Structure annealed in 77 s, f = 117.619. Structure annealed in 77 s, f = 98.1569. Structure annealed in 79 s, f = 101.921. Structure annealed in 78 s, f = 101.683. Structure annealed in 77 s, f = 76.3440. Structure annealed in 78 s, f = 95.5891. Structure annealed in 75 s, f = 82.4957. Structure annealed in 78 s, f = 94.8571. Structure annealed in 76 s, f = 88.2458. Structure annealed in 78 s, f = 117.142. Structure annealed in 77 s, f = 115.745. Structure annealed in 79 s, f = 113.855. Structure annealed in 78 s, f = 93.9960. Structure annealed in 76 s, f = 101.790. Structure annealed in 77 s, f = 90.6861. Structure annealed in 78 s, f = 101.280. Structure annealed in 81 s, f = 117.431. Structure annealed in 80 s, f = 97.0245. Structure annealed in 78 s, f = 84.9211. Structure annealed in 78 s, f = 94.3336. Structure annealed in 81 s, f = 112.142. Structure annealed in 81 s, f = 91.9422. Structure annealed in 78 s, f = 127.255. Structure annealed in 79 s, f = 120.459. Structure annealed in 79 s, f = 87.7905. Structure annealed in 78 s, f = 82.2865. Structure annealed in 78 s, f = 146.644. 100 structures finished in 1965 s (19 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 67.99 14 56.8 1.59 43 40.3 0.55 42 668.3 37.21 2 71.68 12 56.1 1.62 44 36.1 0.54 47 779.6 37.96 3 71.75 13 57.5 1.60 43 36.1 0.55 49 813.7 37.46 4 72.04 12 57.3 1.98 60 41.6 0.59 36 592.0 32.17 5 74.72 15 59.5 1.74 56 43.3 0.57 45 763.0 36.91 6 76.34 7 54.5 1.29 64 42.5 0.69 53 890.5 46.21 7 78.82 11 57.0 1.89 60 43.1 0.60 47 747.9 59.32 8 78.97 12 59.7 1.59 56 46.6 0.60 43 699.8 49.13 9 79.18 12 60.3 1.82 51 40.5 0.68 45 847.4 35.10 10 79.91 12 57.6 2.47 36 34.0 0.60 51 895.5 38.22 11 80.57 16 66.3 1.96 71 49.9 0.70 45 637.6 29.83 12 80.85 14 58.3 1.45 55 40.2 0.65 40 810.4 59.27 13 81.13 15 58.4 1.54 52 38.8 0.57 54 860.2 66.72 14 82.29 16 64.6 2.26 73 52.4 0.90 33 518.5 38.22 15 82.50 14 56.6 1.92 47 38.7 0.59 47 868.4 43.52 16 82.99 15 67.3 1.59 54 43.0 0.57 40 773.5 38.00 17 83.51 13 59.4 1.90 49 36.0 0.53 48 857.1 49.38 18 84.66 17 67.5 1.99 58 42.7 0.68 42 655.4 31.22 19 84.92 15 56.4 2.14 61 43.2 0.74 47 858.7 46.77 20 86.32 14 64.1 2.51 72 46.2 0.52 40 679.0 42.46 Ave 79.06 13 59.8 1.84 55 41.8 0.62 45 760.8 42.75 +/- 4.96 2 3.9 0.32 10 4.6 0.09 5 105.1 9.71 Min 67.99 7 54.5 1.29 36 34.0 0.52 33 518.5 29.83 Max 86.32 17 67.5 2.51 73 52.4 0.90 54 895.5 66.72 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, 1124 upper limits, 7356 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 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_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks n15no.peaks append Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3306 peaks set. - candid:loadlists: peaks select none 0 of 3306 peaks, 0 of 3306 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3306 peaks deleted. - candid:loadlists: peaks select "! *, *" 3306 of 3306 peaks, 3306 of 3306 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 : 421 without assignment possibility : 474 with one assignment possibility : 25 with multiple assignment possibilities : 977 with given assignment possibilities : 0 with unique volume contribution : 303 with multiple volume contributions : 699 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 573 with assignment : 1324 with unique assignment : 619 with multiple assignment : 705 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 : 1324 Atoms with eliminated volume contribution > 2.5: QD1 LEU 9 2.6 HE22 GLN 16 3.4 QB ALA 33 4.0 QG2 THR 39 3.2 HA LYS+ 44 6.0 QG1 VAL 47 3.3 HD3 PRO 52 18.2 HA PRO 59 2.6 QG2 VAL 62 3.9 HA VAL 73 3.0 HG LEU 74 3.2 HB2 SER 85 3.0 HB2 SER 88 3.0 QD2 LEU 90 3.7 QD1 ILE 100 2.8 QG2 ILE 101 5.0 QD1 ILE 101 3.0 HG3 LYS+ 108 3.0 HB2 LYS+ 120 2.7 Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 33 with multiple volume contributions : 51 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 121 with assignment : 120 with unique assignment : 66 with multiple assignment : 54 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 4 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1168 with diagonal assignment : 162 without assignment possibility : 118 with one assignment possibility : 20 with multiple assignment possibilities : 868 with given assignment possibilities : 0 with unique volume contribution : 286 with multiple volume contributions : 602 eliminated by violation filter : 0 Peaks: selected : 1168 without assignment : 177 with assignment : 991 with unique assignment : 386 with multiple assignment : 605 with reference assignment : 605 with identical reference assignment : 248 with compatible reference assignment : 309 with incompatible reference assignment : 40 with additional reference assignment : 8 with additional assignment : 394 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 8.0 HN HIS+ 6 3.0 HN ALA 11 3.0 HN ASP- 36 3.0 HD3 PRO 52 7.9 HN LYS+ 113 5.0 - candid: peaks select " ** list=1" 1897 of 3306 peaks, 3445 of 6183 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.46E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3306 peaks, 361 of 6183 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.56E+08 set for 2296 atoms. - candid: peaks select " ** list=3" 1168 of 3306 peaks, 2377 of 6183 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.92E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 6183 peaks deleted. - candid: peaks select ** 3306 of 3306 peaks, 3306 of 3306 assignments selected. - candid: peaks select " ** list=1" 1897 of 3306 peaks, 3202 of 5774 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.76E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 820 upper limits added, 2/277 at lower/upper bound, average 5.01 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 820 upper limits, 1980 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 42 5.1% 4.00-4.99 A: 285 34.8% 5.00-5.99 A: 488 59.5% 6.00- A: 0 0.0% All: 820 100.0% - candid: peaks select " ** list=2" 241 of 3306 peaks, 334 of 5774 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.42E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/39 at lower/upper bound, average 5.30 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 159 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 0 0.0% 4.00-4.99 A: 10 14.3% 5.00-5.99 A: 60 85.7% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1168 of 3306 peaks, 2238 of 5774 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 782 upper limits added, 0/19 at lower/upper bound, average 4.32 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 782 upper limits, 1778 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 204 26.1% 4.00-4.99 A: 481 61.5% 5.00-5.99 A: 91 11.6% 6.00- A: 0 0.0% All: 782 100.0% - candid: distance delete 1778 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 820 upper limits, 1980 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 159 assignments. - candid: distance unique 99 duplicate distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 782 upper limits, 1778 assignments. - candid: distance unique 150 duplicate distance constraints deleted. - candid: distance multiple 451 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 972 upper limits, 2650 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 161 16.6% 4.00-4.99 A: 443 45.6% 5.00-5.99 A: 364 37.4% 6.00- A: 0 0.0% All: 972 100.0% - 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, 972 upper limits, 2650 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 53 s, f = 198.873. Structure annealed in 54 s, f = 241.990. Structure annealed in 53 s, f = 223.259. Structure annealed in 53 s, f = 177.355. Structure annealed in 54 s, f = 180.460. Structure annealed in 53 s, f = 233.118. Structure annealed in 54 s, f = 254.737. Structure annealed in 55 s, f = 170.883. Structure annealed in 54 s, f = 209.164. Structure annealed in 54 s, f = 231.576. Structure annealed in 53 s, f = 239.393. Structure annealed in 54 s, f = 160.490. Structure annealed in 53 s, f = 199.743. Structure annealed in 52 s, f = 142.291. Structure annealed in 53 s, f = 173.165. Structure annealed in 53 s, f = 213.111. Structure annealed in 54 s, f = 159.650. Structure annealed in 55 s, f = 211.261. Structure annealed in 54 s, f = 170.258. Structure annealed in 54 s, f = 199.102. Structure annealed in 53 s, f = 204.144. Structure annealed in 54 s, f = 183.361. Structure annealed in 55 s, f = 207.532. Structure annealed in 55 s, f = 196.157. Structure annealed in 53 s, f = 136.330. Structure annealed in 54 s, f = 168.212. Structure annealed in 54 s, f = 136.995. Structure annealed in 54 s, f = 231.280. Structure annealed in 54 s, f = 215.105. Structure annealed in 55 s, f = 258.741. Structure annealed in 54 s, f = 206.842. Structure annealed in 54 s, f = 160.482. Structure annealed in 53 s, f = 218.288. Structure annealed in 53 s, f = 157.358. Structure annealed in 55 s, f = 223.470. Structure annealed in 54 s, f = 229.895. Structure annealed in 54 s, f = 162.638. Structure annealed in 54 s, f = 203.476. Structure annealed in 54 s, f = 177.893. Structure annealed in 53 s, f = 161.499. Structure annealed in 53 s, f = 187.833. Structure annealed in 54 s, f = 217.398. Structure annealed in 53 s, f = 172.423. Structure annealed in 54 s, f = 150.053. Structure annealed in 54 s, f = 177.234. Structure annealed in 54 s, f = 189.891. Structure annealed in 53 s, f = 204.957. Structure annealed in 53 s, f = 188.547. Structure annealed in 54 s, f = 165.351. Structure annealed in 54 s, f = 198.926. Structure annealed in 55 s, f = 167.501. Structure annealed in 54 s, f = 206.002. Structure annealed in 54 s, f = 179.237. Structure annealed in 53 s, f = 217.238. Structure annealed in 53 s, f = 215.983. Structure annealed in 53 s, f = 227.602. Structure annealed in 52 s, f = 180.493. Structure annealed in 54 s, f = 204.044. Structure annealed in 54 s, f = 198.641. Structure annealed in 53 s, f = 196.137. Structure annealed in 53 s, f = 173.790. Structure annealed in 54 s, f = 228.943. Structure annealed in 53 s, f = 209.262. Structure annealed in 53 s, f = 152.837. Structure annealed in 54 s, f = 159.416. Structure annealed in 55 s, f = 207.381. Structure annealed in 53 s, f = 192.801. Structure annealed in 53 s, f = 177.088. Structure annealed in 54 s, f = 152.292. Structure annealed in 53 s, f = 165.169. Structure annealed in 54 s, f = 153.360. Structure annealed in 55 s, f = 202.787. Structure annealed in 54 s, f = 106.830. Structure annealed in 54 s, f = 188.783. Structure annealed in 54 s, f = 208.383. Structure annealed in 53 s, f = 180.510. Structure annealed in 55 s, f = 247.978. Structure annealed in 53 s, f = 177.445. Structure annealed in 54 s, f = 169.257. Structure annealed in 55 s, f = 278.252. Structure annealed in 53 s, f = 163.991. Structure annealed in 54 s, f = 205.996. Structure annealed in 54 s, f = 115.056. Structure annealed in 54 s, f = 168.848. Structure annealed in 54 s, f = 231.593. Structure annealed in 55 s, f = 204.409. Structure annealed in 54 s, f = 165.354. Structure annealed in 53 s, f = 165.316. Structure annealed in 53 s, f = 147.747. Structure annealed in 54 s, f = 194.260. Structure annealed in 53 s, f = 238.558. Structure annealed in 52 s, f = 175.155. Structure annealed in 54 s, f = 171.445. Structure annealed in 55 s, f = 182.583. Structure annealed in 54 s, f = 176.429. Structure annealed in 53 s, f = 169.429. Structure annealed in 54 s, f = 200.449. Structure annealed in 54 s, f = 282.805. Structure annealed in 54 s, f = 188.268. Structure annealed in 55 s, f = 178.925. 100 structures finished in 1348 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 1 106.83 55 78.9 1.65 62 48.0 0.62 51 883.4 40.85 2 115.06 43 78.7 2.06 73 53.7 0.54 52 961.9 40.67 3 136.33 62 92.4 2.35 85 61.2 0.69 35 732.2 51.99 4 137.00 58 89.8 2.20 84 62.0 0.75 47 979.5 60.89 5 142.29 47 84.2 1.88 118 73.9 0.89 49 956.8 40.52 6 147.75 65 96.8 2.22 133 76.7 0.72 44 821.8 39.31 7 150.05 53 91.6 2.94 97 66.0 0.94 46 1009.6 45.78 8 152.29 59 94.7 1.84 102 68.4 0.75 58 1072.6 55.68 9 152.84 67 95.1 1.70 123 73.7 0.81 50 997.5 54.39 10 153.36 68 100.8 1.84 108 68.7 0.64 59 1050.6 59.29 11 157.36 64 96.5 2.01 136 75.9 0.69 53 1065.5 50.08 12 159.42 57 88.7 3.00 125 77.3 0.88 52 1058.4 68.06 13 159.65 65 100.7 2.36 134 76.0 0.68 60 1043.3 56.27 14 160.48 61 96.2 1.98 146 87.5 1.02 52 988.5 55.32 15 160.49 61 101.9 2.33 116 70.5 0.62 53 1034.2 43.82 16 161.50 54 93.5 2.82 110 72.2 0.96 46 999.5 70.80 17 162.64 67 95.5 2.17 116 73.5 0.92 48 1024.9 56.37 18 163.99 58 93.6 3.39 132 77.7 0.74 62 1086.7 45.29 19 165.17 62 93.4 2.06 147 82.5 0.96 53 1022.6 66.33 20 165.39 62 99.3 2.49 135 85.3 1.19 49 946.8 47.89 Ave 150.49 59 93.1 2.27 114 71.5 0.80 51 986.8 52.48 +/- 15.71 6 6.3 0.45 23 9.6 0.16 6 85.9 9.30 Min 106.83 43 78.7 1.65 62 48.0 0.54 35 732.2 39.31 Max 165.39 68 101.9 3.39 147 87.5 1.19 62 1086.7 70.80 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, 972 upper limits, 2650 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 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_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks n15no.peaks append Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3306 peaks set. - candid:loadlists: peaks select none 0 of 3306 peaks, 0 of 3306 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3306 peaks deleted. - candid:loadlists: peaks select "! *, *" 3306 of 3306 peaks, 3306 of 3306 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 : 421 without assignment possibility : 474 with one assignment possibility : 25 with multiple assignment possibilities : 977 with given assignment possibilities : 0 with unique volume contribution : 301 with multiple volume contributions : 701 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 583 with assignment : 1314 with unique assignment : 610 with multiple assignment : 704 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 : 1314 Atoms with eliminated volume contribution > 2.5: QD1 LEU 9 7.0 HE21 GLN 16 2.9 HE22 GLN 16 2.9 QB ALA 33 3.1 HA LYS+ 44 6.1 QG1 VAL 47 3.3 QD1 ILE 48 3.0 HD3 PRO 52 19.9 QG2 VAL 62 4.3 HA VAL 73 3.1 HG LEU 74 3.9 HG3 ARG+ 84 3.4 HB2 SER 85 3.0 HA SER 88 2.9 HB2 SER 88 3.9 QD1 ILE 100 3.0 QG2 ILE 101 5.0 QD1 ILE 101 3.0 HG3 LYS+ 108 2.9 HB2 LYS+ 120 4.0 Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 31 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 120 with assignment : 121 with unique assignment : 64 with multiple assignment : 57 with reference assignment : 27 with identical reference assignment : 20 with compatible reference assignment : 6 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 94 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1168 with diagonal assignment : 162 without assignment possibility : 118 with one assignment possibility : 20 with multiple assignment possibilities : 868 with given assignment possibilities : 0 with unique volume contribution : 291 with multiple volume contributions : 597 eliminated by violation filter : 0 Peaks: selected : 1168 without assignment : 175 with assignment : 993 with unique assignment : 387 with multiple assignment : 606 with reference assignment : 605 with identical reference assignment : 235 with compatible reference assignment : 324 with incompatible reference assignment : 39 with additional reference assignment : 7 with additional assignment : 395 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 5.9 HN ALA 11 3.0 HN ARG+ 22 3.0 HN ASP- 36 2.9 HD3 PRO 52 9.6 HN LYS+ 66 2.7 HN LYS+ 113 4.9 - candid: peaks select " ** list=1" 1897 of 3306 peaks, 3296 of 5927 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.04E+07 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3306 peaks, 355 of 5927 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.54E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1168 of 3306 peaks, 2276 of 5927 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.99E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 5927 peaks deleted. - candid: peaks select ** 3306 of 3306 peaks, 3306 of 3306 assignments selected. - candid: peaks select " ** list=1" 1897 of 3306 peaks, 3059 of 5544 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.29E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 787 upper limits added, 3/82 at lower/upper bound, average 4.57 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 787 upper limits, 1804 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 158 20.1% 4.00-4.99 A: 417 53.0% 5.00-5.99 A: 207 26.3% 6.00- A: 0 0.0% All: 787 100.0% - candid: peaks select " ** list=2" 241 of 3306 peaks, 326 of 5544 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.52E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/11 at lower/upper bound, average 4.88 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 70 upper limits, 151 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 5 7.1% 4.00-4.99 A: 37 52.9% 5.00-5.99 A: 28 40.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1168 of 3306 peaks, 2159 of 5544 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 765 upper limits added, 0/19 at lower/upper bound, average 4.27 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 765 upper limits, 1682 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 224 29.3% 4.00-4.99 A: 468 61.2% 5.00-5.99 A: 67 8.8% 6.00- A: 0 0.0% All: 765 100.0% - candid: distance delete 1682 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 787 upper limits, 1804 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 70 upper limits, 151 assignments. - candid: distance unique 104 duplicate distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 765 upper limits, 1682 assignments. - candid: distance unique 151 duplicate distance constraints deleted. - candid: distance multiple 424 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 943 upper limits, 2300 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.3% 3.00-3.99 A: 236 25.0% 4.00-4.99 A: 526 55.8% 5.00-5.99 A: 178 18.9% 6.00- A: 0 0.0% All: 943 100.0% - 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, 943 upper limits, 2300 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 52 s, f = 131.842. Structure annealed in 50 s, f = 145.323. Structure annealed in 49 s, f = 105.025. Structure annealed in 52 s, f = 143.770. Structure annealed in 50 s, f = 103.714. Structure annealed in 50 s, f = 136.148. Structure annealed in 51 s, f = 127.745. Structure annealed in 51 s, f = 134.231. Structure annealed in 51 s, f = 156.615. Structure annealed in 51 s, f = 121.538. Structure annealed in 49 s, f = 113.529. Structure annealed in 51 s, f = 109.701. Structure annealed in 50 s, f = 164.684. Structure annealed in 51 s, f = 132.927. Structure annealed in 50 s, f = 148.776. Structure annealed in 51 s, f = 139.327. Structure annealed in 51 s, f = 110.300. Structure annealed in 51 s, f = 136.581. Structure annealed in 51 s, f = 137.341. Structure annealed in 52 s, f = 127.410. Structure annealed in 50 s, f = 155.034. Structure annealed in 50 s, f = 124.741. Structure annealed in 51 s, f = 137.913. Structure annealed in 51 s, f = 141.483. Structure annealed in 51 s, f = 149.082. Structure annealed in 50 s, f = 168.187. Structure annealed in 51 s, f = 104.522. Structure annealed in 53 s, f = 145.097. Structure annealed in 50 s, f = 124.767. Structure annealed in 51 s, f = 138.919. Structure annealed in 51 s, f = 164.603. Structure annealed in 52 s, f = 130.105. Structure annealed in 50 s, f = 133.198. Structure annealed in 51 s, f = 129.662. Structure annealed in 51 s, f = 134.439. Structure annealed in 50 s, f = 147.381. Structure annealed in 51 s, f = 178.393. Structure annealed in 51 s, f = 129.619. Structure annealed in 50 s, f = 144.048. Structure annealed in 51 s, f = 118.911. Structure annealed in 50 s, f = 155.690. Structure annealed in 51 s, f = 130.661. Structure annealed in 50 s, f = 134.107. Structure annealed in 52 s, f = 112.489. Structure annealed in 52 s, f = 158.560. Structure annealed in 52 s, f = 106.724. Structure annealed in 52 s, f = 192.620. Structure annealed in 52 s, f = 180.852. Structure annealed in 51 s, f = 119.231. Structure annealed in 52 s, f = 105.430. Structure annealed in 52 s, f = 93.5933. Structure annealed in 51 s, f = 178.736. Structure annealed in 50 s, f = 196.326. Structure annealed in 50 s, f = 103.341. Structure annealed in 50 s, f = 167.206. Structure annealed in 50 s, f = 139.052. Structure annealed in 50 s, f = 99.0183. Structure annealed in 49 s, f = 115.026. Structure annealed in 50 s, f = 139.879. Structure annealed in 50 s, f = 163.638. Structure annealed in 50 s, f = 122.806. Structure annealed in 50 s, f = 137.749. Structure annealed in 51 s, f = 183.311. Structure annealed in 50 s, f = 116.462. Structure annealed in 50 s, f = 159.838. Structure annealed in 50 s, f = 164.984. Structure annealed in 51 s, f = 149.642. Structure annealed in 51 s, f = 198.722. Structure annealed in 50 s, f = 108.438. Structure annealed in 50 s, f = 158.049. Structure annealed in 51 s, f = 150.766. Structure annealed in 51 s, f = 135.056. Structure annealed in 51 s, f = 124.193. Structure annealed in 51 s, f = 139.097. Structure annealed in 50 s, f = 148.973. Structure annealed in 51 s, f = 106.545. Structure annealed in 50 s, f = 145.477. Structure annealed in 50 s, f = 114.202. Structure annealed in 49 s, f = 127.373. Structure annealed in 50 s, f = 132.581. Structure annealed in 50 s, f = 145.091. Structure annealed in 51 s, f = 143.051. Structure annealed in 50 s, f = 132.185. Structure annealed in 51 s, f = 133.229. Structure annealed in 52 s, f = 109.968. Structure annealed in 51 s, f = 135.102. Structure annealed in 51 s, f = 201.973. Structure annealed in 51 s, f = 86.2924. Structure annealed in 51 s, f = 148.835. Structure annealed in 51 s, f = 187.768. Structure annealed in 50 s, f = 106.154. Structure annealed in 51 s, f = 117.285. Structure annealed in 51 s, f = 152.158. Structure annealed in 51 s, f = 104.213. Structure annealed in 51 s, f = 107.851. Structure annealed in 50 s, f = 130.879. Structure annealed in 51 s, f = 100.972. Structure annealed in 50 s, f = 129.746. Structure annealed in 51 s, f = 164.196. Structure annealed in 51 s, f = 133.154. 100 structures finished in 1279 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 86.29 88 69.6 1.40 56 42.4 0.51 45 796.5 40.70 2 93.59 84 67.6 1.91 55 40.6 0.88 50 924.2 40.85 3 99.02 84 68.0 1.59 66 49.0 0.77 52 899.3 77.12 4 100.97 87 73.0 1.78 62 46.3 0.79 55 956.8 42.13 5 103.34 86 70.6 1.85 69 51.7 0.78 46 901.2 37.13 6 103.71 92 73.8 1.77 72 48.1 0.65 38 815.2 44.64 7 104.21 99 79.5 1.93 69 51.4 0.69 50 836.0 34.96 8 104.52 90 71.2 1.84 81 51.6 0.80 43 796.9 47.24 9 105.02 80 69.1 1.54 82 53.9 0.57 47 911.6 56.63 10 105.43 92 74.3 2.02 81 53.6 0.85 53 893.3 49.23 11 106.15 92 75.6 1.62 78 54.6 0.77 44 854.2 55.31 12 106.54 86 70.7 1.61 80 53.3 0.67 50 919.1 37.89 13 106.72 88 72.3 1.67 83 57.7 0.59 49 931.8 46.16 14 107.85 82 68.3 1.89 94 59.6 0.66 48 924.7 49.20 15 108.44 92 73.0 1.81 84 58.1 0.84 51 908.1 41.21 16 109.70 97 79.2 2.29 84 55.3 0.70 47 754.7 73.06 17 109.97 107 82.6 2.62 83 59.8 0.77 46 799.3 32.73 18 110.30 90 72.6 2.25 90 51.0 0.78 41 807.4 81.82 19 112.49 100 79.3 2.47 92 60.8 0.68 53 779.1 30.58 20 113.53 108 79.7 1.39 91 63.2 1.07 45 878.8 53.61 Ave 104.89 91 73.5 1.86 78 53.1 0.74 48 864.4 48.61 +/- 6.20 7 4.4 0.33 11 5.8 0.12 4 59.3 13.97 Min 86.29 80 67.6 1.39 55 40.6 0.51 38 754.7 30.58 Max 113.53 108 82.6 2.62 94 63.2 1.07 55 956.8 81.82 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, 943 upper limits, 2300 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 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_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks n15no.peaks append Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3306 peaks set. - candid:loadlists: peaks select none 0 of 3306 peaks, 0 of 3306 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3306 peaks deleted. - candid:loadlists: peaks select "! *, *" 3306 of 3306 peaks, 3306 of 3306 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 : 421 without assignment possibility : 474 with one assignment possibility : 25 with multiple assignment possibilities : 977 with given assignment possibilities : 0 with unique volume contribution : 375 with multiple volume contributions : 627 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 592 with assignment : 1305 with unique assignment : 679 with multiple assignment : 626 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 : 1305 Atoms with eliminated volume contribution > 2.5: QD1 LEU 9 5.0 QB ALA 33 3.7 HA LYS+ 44 6.1 QG1 VAL 47 2.8 HD3 PRO 52 19.0 HA1 GLY 58 2.6 QG2 VAL 62 5.0 HA VAL 73 3.8 HG LEU 74 4.7 HG3 ARG+ 84 3.2 HB2 SER 85 3.0 HA SER 88 2.9 HB2 SER 88 3.9 QD2 LEU 90 3.5 HA THR 95 2.9 QD1 ILE 100 2.8 QG2 ILE 101 3.8 HG3 LYS+ 108 2.6 HB2 LYS+ 120 3.2 Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 37 with multiple volume contributions : 47 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 124 with assignment : 117 with unique assignment : 70 with multiple assignment : 47 with reference assignment : 27 with identical reference assignment : 20 with compatible reference assignment : 6 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 90 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1168 with diagonal assignment : 162 without assignment possibility : 118 with one assignment possibility : 20 with multiple assignment possibilities : 868 with given assignment possibilities : 0 with unique volume contribution : 354 with multiple volume contributions : 534 eliminated by violation filter : 0 Peaks: selected : 1168 without assignment : 182 with assignment : 986 with unique assignment : 446 with multiple assignment : 540 with reference assignment : 605 with identical reference assignment : 266 with compatible reference assignment : 292 with incompatible reference assignment : 40 with additional reference assignment : 7 with additional assignment : 388 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 6.7 HN ALA 11 2.9 HN ASP- 36 2.9 HD3 PRO 52 7.3 HN LYS+ 66 3.8 HN VAL 80 3.0 HN MET 97 3.0 HN LYS+ 113 4.9 - candid: peaks select " ** list=1" 1897 of 3306 peaks, 2943 of 5307 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.01E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3306 peaks, 318 of 5307 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.19E+07 set for 2296 atoms. - candid: peaks select " ** list=3" 1168 of 3306 peaks, 2046 of 5307 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.68E+07 set for 2296 atoms. - candid: peaks unassign ** Assignment of 5307 peaks deleted. - candid: peaks select ** 3306 of 3306 peaks, 3306 of 3306 assignments selected. - candid: peaks select " ** list=1" 1897 of 3306 peaks, 2771 of 5027 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 776 upper limits added, 2/79 at lower/upper bound, average 4.55 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 776 upper limits, 1505 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 160 20.6% 4.00-4.99 A: 414 53.4% 5.00-5.99 A: 198 25.5% 6.00- A: 0 0.0% All: 776 100.0% - candid: peaks select " ** list=2" 241 of 3306 peaks, 303 of 5027 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.61E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/11 at lower/upper bound, average 4.90 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 69 upper limits, 127 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 5 7.2% 4.00-4.99 A: 31 44.9% 5.00-5.99 A: 33 47.8% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1168 of 3306 peaks, 1953 of 5027 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 758 upper limits added, 0/30 at lower/upper bound, average 4.41 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 758 upper limits, 1469 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 164 21.6% 4.00-4.99 A: 464 61.2% 5.00-5.99 A: 127 16.8% 6.00- A: 0 0.0% All: 758 100.0% - candid: distance delete 1469 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 776 upper limits, 1505 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 69 upper limits, 127 assignments. - candid: distance unique 114 duplicate distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 758 upper limits, 1469 assignments. - candid: distance unique 181 duplicate distance constraints deleted. - candid: distance multiple 445 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 863 upper limits, 1797 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 187 21.7% 4.00-4.99 A: 472 54.7% 5.00-5.99 A: 203 23.5% 6.00- A: 0 0.0% All: 863 100.0% - 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, 863 upper limits, 1797 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 126 constraints for 126 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 46 s, f = 134.975. Structure annealed in 47 s, f = 135.004. Structure annealed in 46 s, f = 60.1329. Structure annealed in 47 s, f = 118.212. Structure annealed in 47 s, f = 101.630. Structure annealed in 45 s, f = 96.0156. Structure annealed in 46 s, f = 69.6338. Structure annealed in 48 s, f = 113.351. Structure annealed in 46 s, f = 111.250. Structure annealed in 47 s, f = 79.6619. Structure annealed in 47 s, f = 85.8515. Structure annealed in 47 s, f = 112.505. Structure annealed in 47 s, f = 87.7919. Structure annealed in 46 s, f = 129.394. Structure annealed in 47 s, f = 75.2560. Structure annealed in 47 s, f = 82.4255. Structure annealed in 46 s, f = 73.0633. Structure annealed in 47 s, f = 131.798. Structure annealed in 46 s, f = 102.510. Structure annealed in 47 s, f = 103.346. Structure annealed in 46 s, f = 86.5595. Structure annealed in 46 s, f = 105.635. Structure annealed in 46 s, f = 90.1397. Structure annealed in 46 s, f = 102.508. Structure annealed in 46 s, f = 87.3252. Structure annealed in 46 s, f = 100.417. Structure annealed in 47 s, f = 106.476. Structure annealed in 48 s, f = 95.7642. Structure annealed in 46 s, f = 78.2994. Structure annealed in 46 s, f = 97.9882. Structure annealed in 48 s, f = 102.114. Structure annealed in 47 s, f = 62.0164. Structure annealed in 46 s, f = 103.863. Structure annealed in 47 s, f = 78.8499. Structure annealed in 46 s, f = 106.729. Structure annealed in 46 s, f = 97.9958. Structure annealed in 47 s, f = 122.659. Structure annealed in 48 s, f = 101.554. Structure annealed in 46 s, f = 87.0795. Structure annealed in 47 s, f = 72.2399. Structure annealed in 47 s, f = 76.6304. Structure annealed in 46 s, f = 98.1214. Structure annealed in 46 s, f = 126.101. Structure annealed in 47 s, f = 83.8002. Structure annealed in 46 s, f = 101.037. Structure annealed in 47 s, f = 90.3285. Structure annealed in 47 s, f = 77.1780. Structure annealed in 48 s, f = 92.2225. Structure annealed in 47 s, f = 99.4221. Structure annealed in 47 s, f = 102.545. Structure annealed in 47 s, f = 93.0196. Structure annealed in 47 s, f = 106.518. Structure annealed in 47 s, f = 105.210. Structure annealed in 46 s, f = 79.1370. Structure annealed in 47 s, f = 74.7837. Structure annealed in 46 s, f = 86.9855. Structure annealed in 46 s, f = 79.9988. Structure annealed in 47 s, f = 82.2675. Structure annealed in 47 s, f = 78.8830. Structure annealed in 47 s, f = 114.357. Structure annealed in 48 s, f = 120.191. Structure annealed in 48 s, f = 77.3696. Structure annealed in 47 s, f = 77.1944. Structure annealed in 46 s, f = 77.4344. Structure annealed in 47 s, f = 69.4496. Structure annealed in 47 s, f = 62.7059. Structure annealed in 48 s, f = 77.4703. Structure annealed in 47 s, f = 99.3763. Structure annealed in 46 s, f = 88.5303. Structure annealed in 46 s, f = 98.6424. Structure annealed in 47 s, f = 58.9028. Structure annealed in 47 s, f = 113.394. Structure annealed in 47 s, f = 104.866. Structure annealed in 46 s, f = 91.0761. Structure annealed in 47 s, f = 95.7029. Structure annealed in 46 s, f = 69.6869. Structure annealed in 46 s, f = 109.545. Structure annealed in 47 s, f = 79.3677. Structure annealed in 47 s, f = 98.3372. Structure annealed in 46 s, f = 88.6461. Structure annealed in 46 s, f = 61.3802. Structure annealed in 47 s, f = 65.9505. Structure annealed in 48 s, f = 157.187. Structure annealed in 47 s, f = 93.1702. Structure annealed in 46 s, f = 83.4523. Structure annealed in 47 s, f = 91.8015. Structure annealed in 47 s, f = 86.6277. Structure annealed in 46 s, f = 93.3797. Structure annealed in 46 s, f = 79.8696. Structure annealed in 46 s, f = 72.9915. Structure annealed in 47 s, f = 60.3940. Structure annealed in 46 s, f = 81.6739. Structure annealed in 46 s, f = 72.3417. Structure annealed in 47 s, f = 115.531. Structure annealed in 47 s, f = 81.2638. Structure annealed in 46 s, f = 79.2720. Structure annealed in 47 s, f = 123.788. Structure annealed in 46 s, f = 76.1917. Structure annealed in 47 s, f = 86.6561. Structure annealed in 47 s, f = 78.5727. 100 structures finished in 1172 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 58.90 117 51.5 1.63 46 36.1 0.58 44 622.9 41.24 2 60.13 125 55.1 1.52 35 29.9 0.44 42 683.1 33.78 3 60.39 124 55.2 1.47 51 38.8 0.55 30 495.4 33.80 4 61.38 109 54.3 1.25 42 36.9 0.75 41 583.5 25.77 5 62.02 117 55.2 1.32 62 41.5 0.49 46 633.9 38.68 6 62.71 115 54.6 1.59 59 41.3 0.58 40 544.5 30.32 7 65.95 127 57.5 1.61 52 39.5 0.62 38 579.4 30.57 8 69.45 111 49.9 1.45 48 38.0 0.71 41 727.2 47.42 9 69.63 114 57.2 1.79 46 34.5 0.61 43 652.4 38.47 10 69.69 124 60.2 1.58 53 39.7 0.66 38 631.9 33.33 11 72.24 118 55.4 1.91 38 35.1 0.49 38 674.0 38.15 12 72.34 118 54.1 1.66 65 49.9 0.84 41 649.5 34.22 13 72.99 123 58.7 1.74 56 39.8 0.67 46 708.5 34.63 14 73.06 110 54.1 1.52 58 42.3 0.66 46 764.1 38.75 15 74.78 118 62.2 1.65 61 39.1 0.49 41 645.3 45.39 16 75.26 114 58.8 1.55 58 41.1 0.71 46 728.9 32.58 17 76.19 108 53.2 1.75 61 46.5 0.87 46 637.4 53.25 18 76.63 117 60.8 1.60 70 45.0 0.73 42 658.6 28.63 19 77.18 127 56.9 1.49 61 41.1 0.74 48 862.7 51.97 20 77.19 120 61.7 1.43 52 41.7 0.81 42 642.7 27.51 Ave 69.41 118 56.3 1.58 54 39.9 0.65 42 656.3 36.92 +/- 6.24 6 3.2 0.15 9 4.3 0.12 4 77.7 7.53 Min 58.90 108 49.9 1.25 35 29.9 0.44 30 495.4 25.77 Max 77.19 127 62.2 1.91 70 49.9 0.87 48 862.7 53.25 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, 863 upper limits, 1797 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 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_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks n15no.peaks append Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3306 peaks set. - candid:loadlists: peaks select none 0 of 3306 peaks, 0 of 3306 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3306 peaks deleted. - candid:loadlists: peaks select "! *, *" 3306 of 3306 peaks, 3306 of 3306 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 : 421 without assignment possibility : 474 with one assignment possibility : 25 with multiple assignment possibilities : 977 with given assignment possibilities : 0 with unique volume contribution : 455 with multiple volume contributions : 547 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 596 with assignment : 1301 with unique assignment : 744 with multiple assignment : 557 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 : 1301 Atoms with eliminated volume contribution > 2.5: QD1 LEU 9 7.6 QB ALA 33 3.1 HA LYS+ 44 5.9 QG1 VAL 47 2.7 HD3 PRO 52 19.3 HA1 GLY 58 3.4 QG2 VAL 62 4.6 HA VAL 73 4.1 HG LEU 74 5.2 HG3 ARG+ 84 2.7 HB2 SER 85 2.9 HA SER 88 2.9 HB2 SER 88 3.6 QD2 LEU 90 3.9 HA THR 95 2.9 QD1 ILE 100 2.9 QG2 ILE 101 3.1 QD1 ILE 101 3.7 HG3 LYS+ 108 3.2 HB2 LYS+ 120 4.1 Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 44 with multiple volume contributions : 40 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 122 with assignment : 119 with unique assignment : 77 with multiple assignment : 42 with reference assignment : 27 with identical reference assignment : 21 with compatible reference assignment : 5 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 92 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1168 with diagonal assignment : 162 without assignment possibility : 118 with one assignment possibility : 20 with multiple assignment possibilities : 868 with given assignment possibilities : 0 with unique volume contribution : 424 with multiple volume contributions : 464 eliminated by violation filter : 0 Peaks: selected : 1168 without assignment : 183 with assignment : 985 with unique assignment : 510 with multiple assignment : 475 with reference assignment : 605 with identical reference assignment : 294 with compatible reference assignment : 260 with incompatible reference assignment : 44 with additional reference assignment : 7 with additional assignment : 387 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 7.5 HN ALA 11 2.9 HN ASP- 36 2.8 HD3 PRO 52 9.1 HN LYS+ 66 2.6 QB ALA 91 2.5 HN MET 97 4.9 HN LYS+ 113 3.9 - candid: peaks select " ** list=1" 1897 of 3306 peaks, 2721 of 4870 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.33E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3306 peaks, 297 of 4870 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.12E+09 set for 2296 atoms. - candid: peaks select " ** list=3" 1168 of 3306 peaks, 1852 of 4870 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.24E+09 set for 2296 atoms. - candid: peaks unassign ** Assignment of 4870 peaks deleted. - candid: peaks select ** 3306 of 3306 peaks, 3306 of 3306 assignments selected. - candid: peaks select " ** list=1" 1897 of 3306 peaks, 2591 of 4660 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.95E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 773 upper limits added, 2/189 at lower/upper bound, average 4.89 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 773 upper limits, 1322 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 60 7.8% 4.00-4.99 A: 320 41.4% 5.00-5.99 A: 388 50.2% 6.00- A: 0 0.0% All: 773 100.0% - candid: peaks select " ** list=2" 241 of 3306 peaks, 285 of 4660 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.31E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/16 at lower/upper bound, average 5.02 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 65 upper limits, 105 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 3.1% 4.00-4.99 A: 25 38.5% 5.00-5.99 A: 38 58.5% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1168 of 3306 peaks, 1784 of 4660 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.57E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 750 upper limits added, 0/117 at lower/upper bound, average 4.78 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 750 upper limits, 1292 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 69 9.2% 4.00-4.99 A: 394 52.5% 5.00-5.99 A: 286 38.1% 6.00- A: 0 0.0% All: 750 100.0% - candid: distance delete 1292 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 773 upper limits, 1322 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 65 upper limits, 105 assignments. - candid: distance unique 148 duplicate distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 750 upper limits, 1292 assignments. - candid: distance unique 210 duplicate distance constraints deleted. - candid: distance multiple 493 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 737 upper limits, 1340 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 60 8.1% 4.00-4.99 A: 337 45.7% 5.00-5.99 A: 338 45.9% 6.00- A: 0 0.0% All: 737 100.0% - 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, 737 upper limits, 1340 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 42 s, f = 42.3046. Structure annealed in 42 s, f = 42.9618. Structure annealed in 42 s, f = 36.9637. Structure annealed in 42 s, f = 52.2150. Structure annealed in 42 s, f = 37.8126. Structure annealed in 42 s, f = 34.8131. Structure annealed in 42 s, f = 42.6484. Structure annealed in 42 s, f = 49.8867. Structure annealed in 43 s, f = 47.9927. Structure annealed in 43 s, f = 45.6220. Structure annealed in 42 s, f = 37.3522. Structure annealed in 43 s, f = 69.7137. Structure annealed in 43 s, f = 50.2168. Structure annealed in 42 s, f = 41.3763. Structure annealed in 42 s, f = 37.6213. Structure annealed in 42 s, f = 38.5931. Structure annealed in 43 s, f = 102.324. Structure annealed in 43 s, f = 53.0723. Structure annealed in 42 s, f = 38.2963. Structure annealed in 43 s, f = 42.8198. Structure annealed in 43 s, f = 29.6324. Structure annealed in 42 s, f = 64.9192. Structure annealed in 42 s, f = 52.5262. Structure annealed in 43 s, f = 55.9150. Structure annealed in 42 s, f = 36.0388. Structure annealed in 43 s, f = 65.7132. Structure annealed in 43 s, f = 35.3549. Structure annealed in 43 s, f = 34.5532. Structure annealed in 42 s, f = 52.8553. Structure annealed in 43 s, f = 69.4554. Structure annealed in 42 s, f = 58.8374. Structure annealed in 43 s, f = 47.6396. Structure annealed in 42 s, f = 62.0094. Structure annealed in 42 s, f = 38.2516. Structure annealed in 42 s, f = 40.4574. Structure annealed in 42 s, f = 31.8247. Structure annealed in 42 s, f = 47.5150. Structure annealed in 43 s, f = 41.6008. Structure annealed in 42 s, f = 64.9036. Structure annealed in 43 s, f = 42.9015. Structure annealed in 42 s, f = 53.6736. Structure annealed in 42 s, f = 33.7823. Structure annealed in 42 s, f = 39.6852. Structure annealed in 43 s, f = 43.9931. Structure annealed in 42 s, f = 39.1624. Structure annealed in 43 s, f = 54.5081. Structure annealed in 43 s, f = 49.2754. Structure annealed in 43 s, f = 56.7237. Structure annealed in 42 s, f = 49.9763. Structure annealed in 43 s, f = 56.5488. Structure annealed in 43 s, f = 55.5873. Structure annealed in 44 s, f = 59.6187. Structure annealed in 42 s, f = 32.3470. Structure annealed in 42 s, f = 41.3347. Structure annealed in 43 s, f = 45.3153. Structure annealed in 42 s, f = 63.4563. Structure annealed in 43 s, f = 38.0672. Structure annealed in 42 s, f = 44.5242. Structure annealed in 42 s, f = 28.6493. Structure annealed in 44 s, f = 54.0289. Structure annealed in 42 s, f = 54.0525. Structure annealed in 43 s, f = 71.6736. Structure annealed in 42 s, f = 37.5731. Structure annealed in 43 s, f = 47.0111. Structure annealed in 42 s, f = 43.7386. Structure annealed in 42 s, f = 98.0053. Structure annealed in 42 s, f = 36.0565. Structure annealed in 42 s, f = 33.7831. Structure annealed in 42 s, f = 53.9874. Structure annealed in 43 s, f = 36.8084. Structure annealed in 42 s, f = 53.4884. Structure annealed in 42 s, f = 45.7933. Structure annealed in 43 s, f = 53.6681. Structure annealed in 43 s, f = 49.2311. Structure annealed in 42 s, f = 45.0861. Structure annealed in 42 s, f = 36.3360. Structure annealed in 43 s, f = 50.2609. Structure annealed in 42 s, f = 47.1233. Structure annealed in 43 s, f = 63.3717. Structure annealed in 42 s, f = 39.2286. Structure annealed in 43 s, f = 31.7147. Structure annealed in 42 s, f = 34.5448. Structure annealed in 42 s, f = 54.8359. Structure annealed in 42 s, f = 41.1340. Structure annealed in 43 s, f = 54.6650. Structure annealed in 42 s, f = 57.3987. Structure annealed in 42 s, f = 41.2723. Structure annealed in 43 s, f = 37.9238. Structure annealed in 43 s, f = 41.7771. Structure annealed in 43 s, f = 47.8881. Structure annealed in 44 s, f = 82.7446. Structure annealed in 42 s, f = 47.6651. Structure annealed in 43 s, f = 87.8783. Structure annealed in 42 s, f = 35.2329. Structure annealed in 42 s, f = 55.6885. Structure annealed in 43 s, f = 65.0261. Structure annealed in 42 s, f = 59.3082. Structure annealed in 43 s, f = 46.0796. Structure annealed in 42 s, f = 39.1761. Structure annealed in 43 s, f = 56.7624. 100 structures finished in 1070 s (10 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 28.65 62 28.1 1.35 20 18.4 0.41 21 358.7 29.02 2 29.63 73 28.9 1.10 26 27.7 0.59 26 350.1 18.37 3 31.71 60 25.9 1.79 27 21.5 0.38 23 382.0 33.40 4 31.82 71 32.0 1.56 14 19.1 0.43 30 382.4 23.43 5 32.35 77 31.3 1.35 24 24.5 0.66 28 379.2 23.92 6 33.78 72 31.8 1.44 35 28.8 0.57 25 349.3 20.49 7 33.78 65 30.4 1.41 34 26.1 0.65 30 335.7 19.11 8 34.54 77 31.8 1.46 17 19.9 0.49 23 388.5 42.94 9 34.55 51 28.3 1.61 31 24.4 0.59 24 342.9 19.41 10 34.81 73 32.2 1.50 23 24.4 0.62 26 377.4 29.81 11 35.23 71 30.3 1.28 22 22.9 0.59 27 443.6 27.76 12 35.35 69 31.4 1.43 38 29.2 0.54 22 327.1 30.65 13 36.04 70 31.8 1.76 24 23.5 0.60 36 437.9 22.22 14 36.06 71 31.2 2.20 35 26.6 0.86 22 378.5 22.50 15 36.34 71 32.4 1.82 20 20.6 0.44 27 397.4 35.12 16 36.81 75 30.5 1.56 27 28.2 0.47 34 461.9 25.43 17 36.96 70 33.0 1.59 29 26.0 0.50 19 367.1 23.84 18 37.35 67 31.4 1.48 27 22.1 0.77 29 400.3 37.03 19 37.57 69 32.5 1.55 29 27.6 0.62 27 345.1 21.78 20 37.62 83 35.0 1.63 30 26.3 0.55 31 435.8 23.20 Ave 34.55 70 31.0 1.54 27 24.4 0.57 27 382.0 26.47 +/- 2.52 7 2.0 0.23 6 3.2 0.12 4 37.2 6.47 Min 28.65 51 25.9 1.10 14 18.4 0.38 19 327.1 18.37 Max 37.62 83 35.0 2.20 38 29.2 0.86 36 461.9 42.94 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, 737 upper limits, 1340 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 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_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1266 chemical shifts. - candid:loadlists: read peaks n15no.peaks append Peak list "n15no.peaks" read, 1168 peaks, 605 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3306 peaks set. - candid:loadlists: peaks select none 0 of 3306 peaks, 0 of 3306 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3306 peaks deleted. - candid:loadlists: peaks select "! *, *" 3306 of 3306 peaks, 3306 of 3306 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 : 421 without assignment possibility : 474 with one assignment possibility : 25 with multiple assignment possibilities : 977 with given assignment possibilities : 0 with unique volume contribution : 968 with multiple volume contributions : 0 eliminated by violation filter : 34 Peaks: selected : 1897 without assignment : 649 with assignment : 1248 with unique assignment : 1248 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 : 1248 Atoms with eliminated volume contribution > 2.5: QD1 LEU 9 3.3 HA ASN 15 2.5 HE21 GLN 16 4.4 HE22 GLN 16 2.9 QB ALA 33 2.8 HA LYS+ 44 4.8 QG1 VAL 47 2.9 HD3 PRO 52 19.0 HA1 GLY 58 3.5 QG2 VAL 62 4.4 HA ILE 68 2.9 HA VAL 73 4.1 HG LEU 74 2.7 HB2 SER 85 2.6 HB2 SER 88 3.3 QD2 LEU 90 3.1 QD1 ILE 100 2.8 QG2 ILE 101 2.6 HG3 LYS+ 108 2.6 HG3 LYS+ 111 2.5 HD3 PRO 112 3.6 HB2 LYS+ 120 3.2 Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 84 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 125 with assignment : 116 with unique assignment : 116 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 25 with compatible reference assignment : 0 with incompatible reference assignment : 2 with additional reference assignment : 0 with additional assignment : 89 Atoms with eliminated volume contribution > 2.5: QE PHE 21 2.6 Peaks: selected : 1168 with diagonal assignment : 162 without assignment possibility : 118 with one assignment possibility : 20 with multiple assignment possibilities : 868 with given assignment possibilities : 0 with unique volume contribution : 861 with multiple volume contributions : 0 eliminated by violation filter : 27 Peaks: selected : 1168 without assignment : 233 with assignment : 935 with unique assignment : 935 with multiple assignment : 0 with reference assignment : 605 with identical reference assignment : 444 with compatible reference assignment : 0 with incompatible reference assignment : 136 with additional reference assignment : 25 with additional assignment : 355 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 2.8 HE22 GLN 16 3.2 HN LEU 17 3.6 HN GLU- 45 5.7 HD3 PRO 52 10.5 HN LYS+ 66 3.5 HN VAL 80 2.9 QB ALA 91 2.9 HN MET 97 4.9 HN LYS+ 113 3.2 - candid: peaks select " ** list=1" 1897 of 3306 peaks, 1897 of 3306 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.25E+08 set for 2296 atoms. - candid: peaks select " ** list=2" 241 of 3306 peaks, 241 of 3306 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.63E+09 set for 2296 atoms. - candid: peaks select " ** list=3" 1168 of 3306 peaks, 1168 of 3306 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.13E+08 set for 2296 atoms. - candid: peaks unassign ** Assignment of 3306 peaks deleted. - candid: peaks select ** 3306 of 3306 peaks, 3306 of 3306 assignments selected. - candid: peaks select " ** list=1" 1897 of 3306 peaks, 1897 of 3306 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 1109 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 3.59E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=1" 688 upper limits added, 2/142 at lower/upper bound, average 4.82 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 688 upper limits, 688 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 71 10.3% 4.00-4.99 A: 304 44.2% 5.00-5.99 A: 310 45.1% 6.00- A: 0 0.0% All: 688 100.0% - candid: peaks select " ** list=2" 241 of 3306 peaks, 241 of 3306 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 104 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 3.90E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/22 at lower/upper bound, average 5.12 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 65 upper limits, 65 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 3.1% 4.00-4.99 A: 21 32.3% 5.00-5.99 A: 42 64.6% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1168 of 3306 peaks, 1168 of 3306 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1168 peaks, 873 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1168 peaks, 605 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.63E+07 set for 2296 atoms. - candid: peaks calibrate " ** list=3" 711 upper limits added, 0/113 at lower/upper bound, average 4.79 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 711 upper limits, 711 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 62 8.7% 4.00-4.99 A: 367 51.6% 5.00-5.99 A: 281 39.5% 6.00- A: 0 0.0% All: 711 100.0% - candid: distance delete 711 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 688 upper limits, 688 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 65 upper limits, 65 assignments. - candid: distance unique 258 duplicate distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 711 upper limits, 711 assignments. - candid: distance unique 333 duplicate distance constraints deleted. - candid: distance multiple 366 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 507 upper limits, 507 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 54 10.7% 4.00-4.99 A: 245 48.3% 5.00-5.99 A: 206 40.6% 6.00- A: 0 0.0% All: 507 100.0% - 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, 507 upper limits, 507 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 36 s, f = 31.2483. Structure annealed in 36 s, f = 32.3795. Structure annealed in 36 s, f = 42.2391. Structure annealed in 36 s, f = 31.4806. Structure annealed in 36 s, f = 41.8881. Structure annealed in 36 s, f = 21.3281. Structure annealed in 36 s, f = 29.7004. Structure annealed in 36 s, f = 32.4872. Structure annealed in 36 s, f = 21.5111. Structure annealed in 36 s, f = 35.3824. Structure annealed in 36 s, f = 44.9242. Structure annealed in 36 s, f = 44.5973. Structure annealed in 36 s, f = 32.9317. Structure annealed in 36 s, f = 43.0580. Structure annealed in 37 s, f = 31.7776. Structure annealed in 36 s, f = 46.9548. Structure annealed in 36 s, f = 41.4361. Structure annealed in 35 s, f = 45.8425. Structure annealed in 36 s, f = 31.8618. Structure annealed in 36 s, f = 40.8189. Structure annealed in 36 s, f = 40.2566. Structure annealed in 36 s, f = 35.1912. Structure annealed in 36 s, f = 46.0849. Structure annealed in 36 s, f = 38.3240. Structure annealed in 36 s, f = 22.9239. Structure annealed in 36 s, f = 28.1757. Structure annealed in 36 s, f = 23.7025. Structure annealed in 36 s, f = 31.1615. Structure annealed in 36 s, f = 21.2608. Structure annealed in 37 s, f = 32.6405. Structure annealed in 36 s, f = 21.6066. Structure annealed in 35 s, f = 34.0007. Structure annealed in 36 s, f = 36.9834. Structure annealed in 36 s, f = 31.1365. Structure annealed in 36 s, f = 21.5452. Structure annealed in 36 s, f = 37.8120. Structure annealed in 36 s, f = 36.7828. Structure annealed in 37 s, f = 35.5191. Structure annealed in 35 s, f = 27.9468. Structure annealed in 36 s, f = 26.7478. Structure annealed in 36 s, f = 39.8632. Structure annealed in 36 s, f = 34.1137. Structure annealed in 36 s, f = 22.4939. Structure annealed in 36 s, f = 54.7199. Structure annealed in 36 s, f = 34.3822. Structure annealed in 36 s, f = 50.9951. Structure annealed in 36 s, f = 20.8080. Structure annealed in 36 s, f = 34.9739. Structure annealed in 35 s, f = 37.7578. Structure annealed in 36 s, f = 29.1472. Structure annealed in 36 s, f = 33.2297. Structure annealed in 36 s, f = 35.9920. Structure annealed in 35 s, f = 33.2581. Structure annealed in 36 s, f = 45.0188. Structure annealed in 36 s, f = 22.6930. Structure annealed in 36 s, f = 38.4157. Structure annealed in 36 s, f = 47.5254. Structure annealed in 36 s, f = 33.4356. Structure annealed in 36 s, f = 35.0958. Structure annealed in 36 s, f = 33.2224. Structure annealed in 36 s, f = 36.4579. Structure annealed in 36 s, f = 39.3118. Structure annealed in 35 s, f = 24.0080. Structure annealed in 36 s, f = 28.4009. Structure annealed in 36 s, f = 30.8830. Structure annealed in 36 s, f = 30.6983. Structure annealed in 36 s, f = 38.7913. Structure annealed in 36 s, f = 25.4307. Structure annealed in 36 s, f = 36.1381. Structure annealed in 37 s, f = 41.7864. Structure annealed in 36 s, f = 36.0531. Structure annealed in 36 s, f = 32.2003. Structure annealed in 37 s, f = 35.9615. Structure annealed in 36 s, f = 24.5011. Structure annealed in 36 s, f = 33.6730. Structure annealed in 37 s, f = 52.7378. Structure annealed in 36 s, f = 48.1562. Structure annealed in 36 s, f = 28.2274. Structure annealed in 35 s, f = 25.2411. Structure annealed in 35 s, f = 32.4809. Structure annealed in 36 s, f = 22.1292. Structure annealed in 36 s, f = 44.2318. Structure annealed in 36 s, f = 27.4164. Structure annealed in 36 s, f = 44.3919. Structure annealed in 36 s, f = 53.8012. Structure annealed in 36 s, f = 24.1828. Structure annealed in 36 s, f = 36.0276. Structure annealed in 36 s, f = 47.3291. Structure annealed in 36 s, f = 44.9027. Structure annealed in 35 s, f = 33.5696. Structure annealed in 37 s, f = 17.9707. Structure annealed in 36 s, f = 22.7143. Structure annealed in 35 s, f = 27.7182. Structure annealed in 35 s, f = 30.3495. Structure annealed in 36 s, f = 22.3980. Structure annealed in 36 s, f = 32.2612. Structure annealed in 35 s, f = 64.7263. Structure annealed in 35 s, f = 44.8191. Structure annealed in 36 s, f = 36.8487. Structure annealed in 37 s, f = 28.2248. 100 structures finished in 902 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 17.97 49 18.2 1.09 13 17.0 0.73 20 265.8 21.80 2 20.81 55 20.8 1.36 16 18.2 0.54 22 294.0 21.74 3 21.26 49 20.0 1.07 18 19.6 0.57 27 332.7 18.00 4 21.33 46 20.1 1.46 18 18.5 0.59 15 219.1 15.06 5 21.51 49 22.0 1.18 12 17.2 0.46 21 287.4 21.79 6 21.55 55 21.5 1.07 21 18.7 0.54 20 290.0 21.11 7 21.61 49 20.8 1.42 23 18.5 0.56 22 278.3 21.14 8 22.13 47 20.8 1.01 24 20.8 0.63 18 231.3 14.89 9 22.40 52 23.6 1.36 12 12.9 0.29 28 337.9 21.94 10 22.49 32 18.2 1.88 17 17.4 0.62 20 236.6 14.01 11 22.69 59 25.1 1.15 16 18.7 0.39 21 268.4 16.72 12 22.71 60 23.7 1.06 18 18.8 0.45 31 379.9 22.93 13 22.92 44 19.1 1.70 15 16.5 0.52 25 360.8 22.35 14 23.70 47 21.0 1.19 19 20.0 0.60 21 306.6 16.61 15 24.01 51 22.3 1.58 15 15.6 0.38 20 269.6 22.93 16 24.18 56 22.6 1.63 17 19.8 0.44 25 314.5 23.74 17 24.50 61 24.6 1.40 21 20.4 0.41 21 321.5 17.24 18 25.24 46 21.2 1.53 17 15.9 0.57 31 357.2 24.78 19 25.43 48 22.0 1.18 15 17.3 0.51 24 336.7 27.23 20 26.75 51 24.9 1.54 9 15.9 0.35 36 421.3 26.73 Ave 22.76 50 21.6 1.34 17 17.9 0.51 23 305.5 20.64 +/- 1.91 6 2.0 0.24 4 1.9 0.11 5 50.6 3.78 Min 17.97 32 18.2 1.01 9 12.9 0.29 15 219.1 14.01 Max 26.75 61 25.1 1.88 24 20.8 0.73 36 421.3 27.23 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>