___________________________________________________________________ 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, 107 residues. cyana> - CANDID: candid peaks=c13no_unfold2,c13no_ar,n15no prot=at3g01050 calculation=AN NEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no prot=at3g01050 ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 1070 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 NE ARG+ 53 110.141 78.960 89.300 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 CG ASN 89 174.032 174.350 178.700 ND2 ASN 89 126.621 104.000 119.430 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 CE LYS+ 120 29.861 38.700 44.100 10 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 31 2.021 3.472 1.451 1 HB3 ASP- 36 2.581 2.581 0.059 2 HN LYS+ 44 7.887 7.896 0.056 7 HA ILE 48 3.688 3.688 0.274 2 HN VAL 62 8.756 8.752 0.044 9 HA VAL 73 4.367 4.368 0.202 2 HG LEU 74 1.127 1.127 0.421 2 HN LYS+ 78 7.584 7.592 0.042 8 HN SER 88 8.115 8.116 0.054 10 HN THR 106 8.253 8.264 0.043 8 10 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 30 1 -0.201 HA VAL 73 32 1 -0.421 HG LEU 74 84 1 0.058 HB3 ASP- 36 216 1 0.202 HA VAL 73 392 1 0.420 HG LEU 74 557 1 -0.043 HN THR 106 625 1 -0.054 HN SER 88 666 2 0.044 HN VAL 62 760 1 -0.056 HN LYS+ 44 793 2 0.048 HN SER 88 837 1 -0.059 HB3 ASP- 36 927 1 0.274 HA ILE 48 953 1 -0.274 HA ILE 48 1055 1 -0.042 HN LYS+ 78 1102 1 1.451 HB3 PRO 31 15 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, 107 residues. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4507 of 7909 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.88E+06 set for 1950 atoms. - candid: peaks calibrate " ** list=1" 812 upper limits added, 17/0 at lower/upper bound, average 3.61 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 812 upper limits, 3359 assignments. - candid: caltab Distance constraints: -2.99 A: 116 14.3% 3.00-3.99 A: 506 62.3% 4.00-4.99 A: 188 23.2% 5.00-5.99 A: 2 0.2% 6.00- A: 0 0.0% All: 812 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 417 of 7909 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.98E+06 set for 1950 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 3.42 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 70 upper limits, 245 assignments. - candid: caltab Distance constraints: -2.99 A: 8 11.4% 3.00-3.99 A: 61 87.1% 4.00-4.99 A: 1 1.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2985 of 7909 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.12E+06 set for 1950 atoms. - candid: peaks calibrate " ** list=3" 696 upper limits added, 1/2 at lower/upper bound, average 3.90 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 696 upper limits, 2555 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.6% 3.00-3.99 A: 396 56.9% 4.00-4.99 A: 270 38.8% 5.00-5.99 A: 12 1.7% 6.00- A: 0 0.0% All: 696 100.0% - candid: distance delete 2555 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 812 upper limits, 3359 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 70 upper limits, 245 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 696 upper limits, 2555 assignments. - candid: distance unique 54 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 344 of 1510 distance constraints, 1557 of 5947 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 344 constraints: 0 unchanged, 344 combined, 0 deleted. - candid: distance select "*, *" 1510 of 1510 distance constraints, 7619 of 7619 assignments selected. - candid: distance multiple 345 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1165 upper limits, 6601 assignments. - candid: caltab Distance constraints: -2.99 A: 157 13.5% 3.00-3.99 A: 766 65.8% 4.00-4.99 A: 239 20.5% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 1165 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, 107 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1165 upper limits, 6601 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 114 constraints for 114 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 99 s, f = 465.054. Structure annealed in 96 s, f = 473.325. Structure annealed in 99 s, f = 542.541. Structure annealed in 97 s, f = 450.308. Structure annealed in 99 s, f = 455.758. Structure annealed in 101 s, f = 547.659. Structure annealed in 99 s, f = 538.307. Structure annealed in 98 s, f = 458.628. Structure annealed in 96 s, f = 563.799. Structure annealed in 104 s, f = 542.077. Structure annealed in 94 s, f = 539.864. Structure annealed in 98 s, f = 504.441. Structure annealed in 97 s, f = 559.161. Structure annealed in 97 s, f = 500.429. Structure annealed in 100 s, f = 512.537. Structure annealed in 98 s, f = 659.329. Structure annealed in 103 s, f = 606.662. Structure annealed in 100 s, f = 485.083. Structure annealed in 105 s, f = 561.655. Structure annealed in 101 s, f = 452.743. Structure annealed in 106 s, f = 502.681. Structure annealed in 98 s, f = 413.568. Structure annealed in 99 s, f = 663.218. Structure annealed in 99 s, f = 538.885. Structure annealed in 101 s, f = 552.283. Structure annealed in 99 s, f = 483.044. Structure annealed in 102 s, f = 518.268. Structure annealed in 100 s, f = 506.252. Structure annealed in 100 s, f = 498.926. Structure annealed in 101 s, f = 526.223. Structure annealed in 105 s, f = 541.295. Structure annealed in 102 s, f = 488.946. Structure annealed in 98 s, f = 552.119. Structure annealed in 102 s, f = 556.458. Structure annealed in 102 s, f = 487.879. Structure annealed in 99 s, f = 549.188. Structure annealed in 101 s, f = 526.771. Structure annealed in 105 s, f = 648.214. Structure annealed in 100 s, f = 668.410. Structure annealed in 100 s, f = 585.304. Structure annealed in 100 s, f = 571.737. Structure annealed in 100 s, f = 502.370. Structure annealed in 100 s, f = 469.820. Structure annealed in 101 s, f = 516.898. Structure annealed in 102 s, f = 488.264. Structure annealed in 102 s, f = 464.741. Structure annealed in 102 s, f = 489.596. Structure annealed in 105 s, f = 552.597. Structure annealed in 101 s, f = 562.109. Structure annealed in 101 s, f = 557.083. Structure annealed in 101 s, f = 454.741. Structure annealed in 100 s, f = 491.371. Structure annealed in 103 s, f = 481.499. Structure annealed in 103 s, f = 566.691. Structure annealed in 100 s, f = 455.221. Structure annealed in 103 s, f = 534.864. Structure annealed in 101 s, f = 552.182. Structure annealed in 104 s, f = 621.085. Structure annealed in 101 s, f = 489.590. Structure annealed in 101 s, f = 553.306. Structure annealed in 102 s, f = 601.525. Structure annealed in 102 s, f = 589.389. Structure annealed in 99 s, f = 468.266. Structure annealed in 102 s, f = 720.948. Structure annealed in 101 s, f = 535.399. Structure annealed in 103 s, f = 511.092. Structure annealed in 100 s, f = 473.425. Structure annealed in 99 s, f = 517.525. Structure annealed in 101 s, f = 548.260. Structure annealed in 102 s, f = 670.526. Structure annealed in 103 s, f = 505.831. Structure annealed in 105 s, f = 491.744. Structure annealed in 100 s, f = 523.570. Structure annealed in 99 s, f = 374.734. Structure annealed in 99 s, f = 489.059. Structure annealed in 101 s, f = 573.244. Structure annealed in 102 s, f = 576.871. Structure annealed in 101 s, f = 583.487. Structure annealed in 101 s, f = 609.225. Structure annealed in 104 s, f = 499.918. Structure annealed in 101 s, f = 527.793. Structure annealed in 100 s, f = 521.204. Structure annealed in 101 s, f = 464.613. Structure annealed in 103 s, f = 757.134. Structure annealed in 102 s, f = 499.936. Structure annealed in 105 s, f = 566.832. Structure annealed in 101 s, f = 542.817. Structure annealed in 102 s, f = 460.584. Structure annealed in 100 s, f = 389.196. Structure annealed in 102 s, f = 588.556. Structure annealed in 101 s, f = 497.127. Structure annealed in 102 s, f = 479.257. Structure annealed in 103 s, f = 524.584. Structure annealed in 103 s, f = 553.174. Structure annealed in 100 s, f = 431.807. Structure annealed in 103 s, f = 519.088. Structure annealed in 103 s, f = 655.647. Structure annealed in 99 s, f = 536.290. Structure annealed in 104 s, f = 545.948. Structure annealed in 99 s, f = 536.398. 100 structures finished in 5059 s (50 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 1 374.73 26 246.9 2.50 233 131.0 0.79 68 1483.7 69.95 2 389.13 34 247.8 2.80 215 127.3 0.86 71 1532.4 67.96 3 413.57 26 234.9 3.08 223 135.7 0.84 71 1736.2105.55 4 431.80 34 244.4 3.05 250 137.4 0.78 72 1732.4 72.69 5 450.31 31 256.6 3.38 304 163.9 0.90 62 1408.8 75.95 6 452.74 38 247.7 3.03 292 155.5 0.86 64 1559.7120.94 7 454.74 34 265.1 3.13 257 141.9 0.91 74 1702.2 84.20 8 455.22 24 260.4 2.76 305 172.4 1.03 67 1724.9 56.69 9 455.76 32 272.0 3.06 345 175.9 0.92 70 1536.2 55.39 10 458.63 35 279.1 3.36 290 154.1 0.90 72 1583.5 93.50 11 460.58 32 262.8 2.66 349 178.1 0.90 68 1575.0 75.44 12 464.61 25 273.2 2.47 275 151.0 0.95 72 1841.2 76.03 13 464.74 23 259.9 3.49 329 181.6 1.21 69 1624.8 90.47 14 465.05 33 272.1 5.17 271 148.2 0.87 62 1423.3 86.16 15 468.27 35 264.5 3.09 342 178.8 0.80 67 1503.8 61.64 16 469.82 31 251.4 3.36 276 156.7 0.93 68 1709.6 66.80 17 473.33 36 282.5 3.40 283 154.1 1.04 72 1710.6 62.52 18 473.43 36 264.9 2.88 264 143.0 0.85 68 1761.6 83.60 19 479.26 39 284.5 3.40 300 166.3 0.97 65 1330.2 97.78 20 481.50 31 271.6 3.61 326 167.8 1.08 65 1498.3109.22 Ave 451.86 32 262.1 3.18 286 156.0 0.92 68 1598.9 80.62 +/- 27.89 5 13.2 0.56 39 16.3 0.10 3 133.4 17.56 Min 374.73 23 234.9 2.47 215 127.3 0.78 62 1330.2 55.39 Max 481.50 39 284.5 5.17 349 181.6 1.21 74 1841.2120.94 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, 107 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, 1165 upper limits, 6601 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 170 without assignment possibility : 712 with one assignment possibility : 31 with multiple assignment possibilities : 984 with given assignment possibilities : 0 with unique volume contribution : 172 with multiple volume contributions : 843 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 855 with assignment : 1042 with unique assignment : 287 with multiple assignment : 755 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 : 1042 Atoms with eliminated volume contribution > 2.5: QB ALA 33 3.5 HA LYS+ 44 2.9 HA1 GLY 58 9.0 HA PRO 59 2.6 HB VAL 62 2.9 QG2 VAL 62 3.5 QD1 ILE 68 4.1 HB3 SER 69 3.0 HA VAL 73 3.5 HG LEU 74 6.2 HB2 ARG+ 84 5.5 HG3 PRO 86 3.4 HB2 SER 88 2.5 HB3 SER 88 3.0 HA ASN 89 6.9 HB3 LEU 90 2.7 HN GLY 92 2.5 QG2 VAL 94 4.1 QD1 ILE 100 3.0 QG2 ILE 101 6.1 QD1 ILE 101 3.0 QB ALA 103 4.3 HG2 LYS+ 117 3.1 QG2 VAL 125 3.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 152 with one assignment possibility : 6 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 19 with multiple volume contributions : 56 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 159 with assignment : 82 with unique assignment : 32 with multiple assignment : 50 with reference assignment : 27 with identical reference assignment : 23 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 55 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 119 without assignment possibility : 246 with one assignment possibility : 32 with multiple assignment possibilities : 715 with given assignment possibilities : 0 with unique volume contribution : 170 with multiple volume contributions : 577 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 286 with assignment : 826 with unique assignment : 268 with multiple assignment : 558 with reference assignment : 523 with identical reference assignment : 204 with compatible reference assignment : 297 with incompatible reference assignment : 18 with additional reference assignment : 4 with additional assignment : 307 Atoms with eliminated volume contribution > 2.5: HB ILE 48 2.7 HA ASN 89 3.6 HN THR 96 5.0 HN GLU- 107 7.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4664 of 7793 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.35E+08 set for 1950 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 386 of 7793 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.06E+07 set for 1950 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2743 of 7793 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.04E+07 set for 1950 atoms. - candid: peaks unassign ** Assignment of 7793 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4445 of 7354 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.78E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=1" 845 upper limits added, 2/344 at lower/upper bound, average 5.05 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 845 upper limits, 3330 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.8% 3.00-3.99 A: 39 4.6% 4.00-4.99 A: 258 30.5% 5.00-5.99 A: 541 64.0% 6.00- A: 0 0.0% All: 845 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 373 of 7354 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.09E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=2" 67 upper limits added, 0/5 at lower/upper bound, average 4.74 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 67 upper limits, 198 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 9.0% 4.00-4.99 A: 37 55.2% 5.00-5.99 A: 24 35.8% 6.00- A: 0 0.0% All: 67 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2536 of 7354 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.98E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=3" 675 upper limits added, 0/24 at lower/upper bound, average 4.51 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 675 upper limits, 2085 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 100 14.8% 4.00-4.99 A: 444 65.8% 5.00-5.99 A: 129 19.1% 6.00- A: 0 0.0% All: 675 100.0% - candid: distance delete 2085 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 845 upper limits, 3330 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 67 upper limits, 198 assignments. - candid: distance unique 26 duplicate distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 675 upper limits, 2085 assignments. - candid: distance unique 94 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 307 of 1467 distance constraints, 1441 of 5359 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 307 constraints: 3 unchanged, 304 combined, 0 deleted. - candid: distance select "*, *" 1467 of 1467 distance constraints, 6768 of 6768 assignments selected. - candid: distance multiple 510 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 957 upper limits, 5446 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.7% 3.00-3.99 A: 108 11.3% 4.00-4.99 A: 572 59.8% 5.00-5.99 A: 270 28.2% 6.00- A: 0 0.0% All: 957 100.0% - 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, 107 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 957 upper limits, 5446 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 114 constraints for 114 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 71 s, f = 76.3726. Structure annealed in 72 s, f = 95.9093. Structure annealed in 73 s, f = 82.3726. Structure annealed in 72 s, f = 120.537. Structure annealed in 73 s, f = 100.706. Structure annealed in 72 s, f = 95.2266. Structure annealed in 73 s, f = 91.4416. Structure annealed in 71 s, f = 99.5674. Structure annealed in 72 s, f = 107.061. Structure annealed in 73 s, f = 165.957. Structure annealed in 72 s, f = 118.724. Structure annealed in 72 s, f = 98.6705. Structure annealed in 70 s, f = 100.404. Structure annealed in 70 s, f = 111.904. Structure annealed in 71 s, f = 112.780. Structure annealed in 70 s, f = 99.8667. Structure annealed in 68 s, f = 99.5468. Structure annealed in 72 s, f = 118.657. Structure annealed in 69 s, f = 101.399. Structure annealed in 69 s, f = 83.7226. Structure annealed in 71 s, f = 95.9449. Structure annealed in 73 s, f = 155.747. Structure annealed in 70 s, f = 121.545. Structure annealed in 72 s, f = 102.317. Structure annealed in 69 s, f = 111.216. Structure annealed in 69 s, f = 133.186. Structure annealed in 68 s, f = 119.589. Structure annealed in 69 s, f = 110.481. Structure annealed in 68 s, f = 115.452. Structure annealed in 66 s, f = 81.7108. Structure annealed in 68 s, f = 88.3903. Structure annealed in 68 s, f = 109.272. Structure annealed in 70 s, f = 92.3171. Structure annealed in 70 s, f = 98.6541. Structure annealed in 70 s, f = 65.9828. Structure annealed in 70 s, f = 121.163. Structure annealed in 70 s, f = 98.8777. Structure annealed in 72 s, f = 111.375. Structure annealed in 68 s, f = 90.6202. Structure annealed in 70 s, f = 111.198. Structure annealed in 70 s, f = 109.736. Structure annealed in 68 s, f = 78.8584. Structure annealed in 69 s, f = 109.655. Structure annealed in 70 s, f = 114.281. Structure annealed in 70 s, f = 111.790. Structure annealed in 69 s, f = 127.185. Structure annealed in 67 s, f = 130.352. Structure annealed in 69 s, f = 107.685. Structure annealed in 71 s, f = 100.812. Structure annealed in 70 s, f = 102.062. Structure annealed in 70 s, f = 80.0645. Structure annealed in 71 s, f = 104.837. Structure annealed in 72 s, f = 168.760. Structure annealed in 70 s, f = 115.416. Structure annealed in 71 s, f = 98.2647. Structure annealed in 69 s, f = 111.123. Structure annealed in 71 s, f = 110.329. Structure annealed in 69 s, f = 121.048. Structure annealed in 72 s, f = 110.514. Structure annealed in 70 s, f = 82.3856. Structure annealed in 71 s, f = 113.667. Structure annealed in 69 s, f = 138.333. Structure annealed in 70 s, f = 90.7151. Structure annealed in 71 s, f = 100.480. Structure annealed in 72 s, f = 142.930. Structure annealed in 71 s, f = 111.772. Structure annealed in 70 s, f = 131.180. Structure annealed in 69 s, f = 83.7812. Structure annealed in 69 s, f = 105.671. Structure annealed in 71 s, f = 149.764. Structure annealed in 69 s, f = 109.067. Structure annealed in 70 s, f = 166.464. Structure annealed in 70 s, f = 109.058. Structure annealed in 71 s, f = 140.154. Structure annealed in 69 s, f = 153.794. Structure annealed in 69 s, f = 100.939. Structure annealed in 72 s, f = 124.960. Structure annealed in 74 s, f = 194.070. Structure annealed in 71 s, f = 91.9206. Structure annealed in 70 s, f = 104.272. Structure annealed in 72 s, f = 135.478. Structure annealed in 69 s, f = 102.908. Structure annealed in 71 s, f = 130.394. Structure annealed in 71 s, f = 89.3287. Structure annealed in 69 s, f = 96.1890. Structure annealed in 69 s, f = 97.9064. Structure annealed in 71 s, f = 103.625. Structure annealed in 70 s, f = 124.652. Structure annealed in 72 s, f = 76.4661. Structure annealed in 71 s, f = 122.027. Structure annealed in 71 s, f = 120.486. Structure annealed in 72 s, f = 100.894. Structure annealed in 71 s, f = 102.598. Structure annealed in 70 s, f = 106.543. Structure annealed in 71 s, f = 176.721. Structure annealed in 69 s, f = 88.6013. Structure annealed in 70 s, f = 129.753. Structure annealed in 70 s, f = 94.5874. Structure annealed in 71 s, f = 108.062. Structure annealed in 69 s, f = 101.135. 100 structures finished in 3442 s (34 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 65.98 8 55.9 1.54 30 38.5 0.59 39 692.7 56.19 2 76.37 13 61.7 1.73 53 42.1 0.72 46 765.8 44.90 3 76.47 6 59.8 1.37 55 43.4 0.65 44 824.9 60.19 4 78.86 10 60.8 1.72 55 47.8 0.56 50 818.9 47.70 5 80.06 10 68.6 1.30 65 52.3 0.60 53 791.0 41.11 6 81.71 12 64.2 1.92 51 49.0 0.60 50 810.6 44.53 7 82.37 10 67.3 1.51 66 50.3 0.73 39 721.4 39.96 8 82.39 13 73.4 1.56 55 45.3 0.54 43 744.2 49.75 9 83.72 16 66.6 1.49 56 44.2 0.61 47 859.4 44.67 10 83.78 12 61.5 1.77 49 43.8 0.61 45 825.4 76.79 11 88.39 10 72.9 1.60 65 52.1 0.49 57 880.5 38.41 12 88.60 15 69.5 1.61 59 50.8 0.81 42 825.8 42.72 13 89.33 13 68.6 1.88 53 45.4 0.60 54 907.3 42.03 14 90.62 11 62.3 1.57 65 57.3 1.03 48 856.4 58.67 15 90.68 14 75.2 1.57 61 51.9 0.61 45 796.8 44.66 16 91.44 14 72.5 1.73 60 51.7 0.60 53 877.3 52.38 17 91.92 16 69.2 1.62 55 46.7 0.56 45 869.0 58.88 18 92.29 13 69.3 1.84 84 62.7 0.67 44 709.0 43.13 19 94.59 10 67.7 1.51 56 47.4 0.60 55 1062.3 54.11 20 95.23 15 76.1 1.61 69 55.3 0.95 61 866.7 43.05 Ave 85.24 12 67.2 1.62 58 48.9 0.66 48 825.3 49.19 +/- 7.22 3 5.4 0.16 10 5.5 0.13 6 80.2 9.13 Min 65.98 6 55.9 1.30 30 38.5 0.49 39 692.7 38.41 Max 95.23 16 76.1 1.92 84 62.7 1.03 61 1062.3 76.79 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, 107 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, 957 upper limits, 5446 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 170 without assignment possibility : 712 with one assignment possibility : 31 with multiple assignment possibilities : 984 with given assignment possibilities : 0 with unique volume contribution : 355 with multiple volume contributions : 660 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 880 with assignment : 1017 with unique assignment : 462 with multiple assignment : 555 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 : 1017 Atoms with eliminated volume contribution > 2.5: QB ALA 33 5.5 HA LYS+ 44 2.8 HA1 GLY 58 9.1 HB VAL 62 3.0 QG2 VAL 62 2.9 HN LYS+ 66 3.0 QD1 ILE 68 3.0 HB3 SER 69 3.0 HA VAL 73 3.2 HG LEU 74 7.7 QD1 LEU 74 3.0 HB2 ARG+ 84 6.9 HG3 ARG+ 84 3.9 HB2 PRO 86 4.5 HG3 PRO 86 4.1 HB3 SER 88 3.0 HA ASN 89 8.8 HB3 LEU 90 3.0 HN GLY 92 3.5 QG2 VAL 94 3.2 QD1 ILE 100 6.0 QG2 ILE 101 6.5 QD1 ILE 101 4.0 QB ALA 103 4.4 HG2 LYS+ 117 3.7 QG2 VAL 125 3.0 HB3 MET 126 3.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 152 with one assignment possibility : 6 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 40 with multiple volume contributions : 35 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 163 with assignment : 78 with unique assignment : 53 with multiple assignment : 25 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 51 Atoms with eliminated volume contribution > 2.5: QE PHE 34 2.6 Peaks: selected : 1112 with diagonal assignment : 119 without assignment possibility : 246 with one assignment possibility : 32 with multiple assignment possibilities : 715 with given assignment possibilities : 0 with unique volume contribution : 370 with multiple volume contributions : 377 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 316 with assignment : 796 with unique assignment : 461 with multiple assignment : 335 with reference assignment : 523 with identical reference assignment : 335 with compatible reference assignment : 166 with incompatible reference assignment : 18 with additional reference assignment : 4 with additional assignment : 277 Atoms with eliminated volume contribution > 2.5: HN LYS+ 20 2.8 HN GLU- 45 2.7 HB ILE 48 3.1 HN LYS+ 66 3.0 HA ASN 89 6.5 HN THR 96 5.9 HN MET 97 3.0 QG2 THR 106 3.8 HN GLU- 107 7.0 HN LYS+ 113 3.0 HN CYS 121 3.3 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 3089 of 5079 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.25E+08 set for 1950 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 292 of 5079 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.60E+07 set for 1950 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1698 of 5079 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.91E+07 set for 1950 atoms. - candid: peaks unassign ** Assignment of 5079 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2970 of 4889 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.27E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=1" 804 upper limits added, 2/395 at lower/upper bound, average 5.14 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 804 upper limits, 1814 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 25 3.1% 4.00-4.99 A: 200 24.9% 5.00-5.99 A: 574 71.4% 6.00- A: 0 0.0% All: 804 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 293 of 4889 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.35E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/7 at lower/upper bound, average 4.83 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 65 upper limits, 116 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 9.2% 4.00-4.99 A: 33 50.8% 5.00-5.99 A: 26 40.0% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1626 of 4889 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.18E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=3" 654 upper limits added, 0/31 at lower/upper bound, average 4.57 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 654 upper limits, 1154 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 83 12.7% 4.00-4.99 A: 428 65.4% 5.00-5.99 A: 141 21.6% 6.00- A: 0 0.0% All: 654 100.0% - candid: distance delete 1154 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 804 upper limits, 1814 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 65 upper limits, 116 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 654 upper limits, 1154 assignments. - candid: distance unique 152 duplicate distance constraints deleted. - candid: distance multiple 475 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 838 upper limits, 2027 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 52 6.2% 4.00-4.99 A: 337 40.2% 5.00-5.99 A: 445 53.1% 6.00- A: 0 0.0% All: 838 100.0% - 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, 107 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 838 upper limits, 2027 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 114 constraints for 114 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 49 s, f = 148.885. Structure annealed in 49 s, f = 212.273. Structure annealed in 50 s, f = 147.042. Structure annealed in 48 s, f = 110.179. Structure annealed in 48 s, f = 187.277. Structure annealed in 49 s, f = 162.794. Structure annealed in 49 s, f = 127.389. Structure annealed in 48 s, f = 155.960. Structure annealed in 49 s, f = 168.224. Structure annealed in 49 s, f = 143.544. Structure annealed in 50 s, f = 171.806. Structure annealed in 48 s, f = 134.091. Structure annealed in 48 s, f = 198.233. Structure annealed in 48 s, f = 121.894. Structure annealed in 48 s, f = 117.022. Structure annealed in 48 s, f = 133.973. Structure annealed in 48 s, f = 95.5414. Structure annealed in 49 s, f = 152.737. Structure annealed in 50 s, f = 161.571. Structure annealed in 49 s, f = 183.710. Structure annealed in 48 s, f = 166.496. Structure annealed in 50 s, f = 198.580. Structure annealed in 50 s, f = 125.713. Structure annealed in 50 s, f = 157.952. Structure annealed in 48 s, f = 137.986. Structure annealed in 50 s, f = 143.167. Structure annealed in 49 s, f = 147.007. Structure annealed in 49 s, f = 139.421. Structure annealed in 47 s, f = 211.794. Structure annealed in 48 s, f = 112.038. Structure annealed in 49 s, f = 146.886. Structure annealed in 49 s, f = 175.166. Structure annealed in 48 s, f = 151.557. Structure annealed in 49 s, f = 141.543. Structure annealed in 50 s, f = 108.104. Structure annealed in 49 s, f = 145.553. Structure annealed in 50 s, f = 165.293. Structure annealed in 48 s, f = 116.613. Structure annealed in 48 s, f = 114.936. Structure annealed in 48 s, f = 116.611. Structure annealed in 48 s, f = 115.779. Structure annealed in 49 s, f = 136.674. Structure annealed in 48 s, f = 170.238. Structure annealed in 48 s, f = 147.955. Structure annealed in 49 s, f = 120.233. Structure annealed in 51 s, f = 167.679. Structure annealed in 49 s, f = 139.046. Structure annealed in 50 s, f = 206.756. Structure annealed in 49 s, f = 143.747. Structure annealed in 49 s, f = 145.980. Structure annealed in 48 s, f = 119.873. Structure annealed in 49 s, f = 143.746. Structure annealed in 48 s, f = 198.318. Structure annealed in 48 s, f = 142.471. Structure annealed in 48 s, f = 134.927. Structure annealed in 49 s, f = 140.279. Structure annealed in 48 s, f = 174.165. Structure annealed in 49 s, f = 180.506. Structure annealed in 51 s, f = 128.140. Structure annealed in 49 s, f = 180.033. Structure annealed in 50 s, f = 192.132. Structure annealed in 48 s, f = 181.971. Structure annealed in 48 s, f = 141.924. Structure annealed in 50 s, f = 152.265. Structure annealed in 49 s, f = 215.628. Structure annealed in 49 s, f = 199.982. Structure annealed in 50 s, f = 193.435. Structure annealed in 50 s, f = 192.107. Structure annealed in 48 s, f = 95.5077. Structure annealed in 48 s, f = 180.652. Structure annealed in 48 s, f = 164.839. Structure annealed in 47 s, f = 116.442. Structure annealed in 48 s, f = 171.072. Structure annealed in 47 s, f = 144.979. Structure annealed in 47 s, f = 164.054. Structure annealed in 48 s, f = 159.851. Structure annealed in 47 s, f = 225.719. Structure annealed in 48 s, f = 168.902. Structure annealed in 47 s, f = 128.771. Structure annealed in 47 s, f = 135.234. Structure annealed in 49 s, f = 144.957. Structure annealed in 49 s, f = 135.520. Structure annealed in 52 s, f = 137.355. Structure annealed in 49 s, f = 149.724. Structure annealed in 49 s, f = 111.370. Structure annealed in 49 s, f = 167.995. Structure annealed in 49 s, f = 110.985. Structure annealed in 49 s, f = 137.478. Structure annealed in 48 s, f = 119.800. Structure annealed in 49 s, f = 136.863. Structure annealed in 49 s, f = 185.711. Structure annealed in 49 s, f = 211.893. Structure annealed in 48 s, f = 150.498. Structure annealed in 47 s, f = 146.153. Structure annealed in 47 s, f = 110.649. Structure annealed in 48 s, f = 182.169. Structure annealed in 48 s, f = 168.061. Structure annealed in 47 s, f = 127.030. Structure annealed in 48 s, f = 127.234. Structure annealed in 48 s, f = 122.687. 100 structures finished in 2355 s (23 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 95.51 40 73.2 1.39 75 55.1 0.56 49 870.6 66.46 2 95.54 40 70.2 1.86 83 59.2 0.54 43 751.3 49.26 3 108.10 41 69.4 1.46 92 65.6 0.65 51 977.3 49.54 4 110.18 36 67.5 1.86 93 69.0 0.68 52 882.8 50.64 5 110.65 49 75.0 1.71 88 63.8 0.61 46 898.9 58.36 6 110.99 44 72.8 1.73 88 67.0 0.70 55 942.8 50.21 7 111.37 34 69.6 2.24 72 55.5 0.53 51 1014.2 60.04 8 112.04 51 81.0 2.22 85 61.0 0.61 45 830.5 79.12 9 114.94 47 75.0 1.62 116 73.6 0.91 43 857.6 57.07 10 115.78 48 74.6 1.88 80 62.2 0.72 52 951.9 69.42 11 116.44 54 80.1 1.59 83 62.4 0.76 48 973.6 60.82 12 116.61 54 75.2 1.66 97 64.9 0.66 56 995.6 47.80 13 116.61 51 79.4 1.78 87 56.2 0.66 55 979.5 62.56 14 117.02 55 84.0 1.66 79 58.4 0.65 53 988.7 58.78 15 119.80 44 68.9 1.53 87 62.5 0.64 56 1077.3 97.20 16 119.87 34 70.2 2.03 98 68.0 0.78 55 1030.2 66.77 17 120.23 59 83.7 2.02 98 69.9 0.95 43 823.6 70.51 18 121.89 48 82.9 1.94 82 61.8 0.64 51 941.4 51.06 19 122.69 46 76.9 2.04 104 67.5 0.71 53 1082.3 66.10 20 125.71 45 74.7 2.04 102 67.1 0.55 47 1009.1 90.58 Ave 114.10 46 75.2 1.81 89 63.5 0.68 50 944.0 63.11 +/- 7.67 7 5.0 0.23 10 4.9 0.11 4 85.0 13.17 Min 95.51 34 67.5 1.39 72 55.1 0.53 43 751.3 47.80 Max 125.71 59 84.0 2.24 116 73.6 0.95 56 1082.3 97.20 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, 107 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, 838 upper limits, 2027 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 170 without assignment possibility : 712 with one assignment possibility : 31 with multiple assignment possibilities : 984 with given assignment possibilities : 0 with unique volume contribution : 375 with multiple volume contributions : 640 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 879 with assignment : 1018 with unique assignment : 469 with multiple assignment : 549 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 : 1018 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.0 QB ALA 33 5.2 HA LYS+ 44 3.4 HA ILE 48 3.0 HA1 GLY 58 10.0 HB VAL 62 3.0 QG2 VAL 62 3.2 HN LYS+ 66 3.8 QD1 ILE 68 3.0 HB3 SER 69 3.0 HA VAL 73 3.3 HG LEU 74 6.3 QD1 LEU 74 3.0 HB2 ARG+ 84 6.6 HG3 ARG+ 84 4.4 HG3 PRO 86 3.9 HB3 SER 88 3.1 HA ASN 89 9.2 HB3 LEU 90 3.0 HN GLY 92 3.9 QG2 VAL 94 2.7 QD1 ILE 100 5.0 QG2 ILE 101 6.3 QD1 ILE 101 4.0 QB ALA 103 3.9 HG3 LYS+ 108 3.0 HG2 LYS+ 117 3.2 QG2 VAL 125 3.0 HB3 MET 126 3.4 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 152 with one assignment possibility : 6 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 38 with multiple volume contributions : 37 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 51 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 119 without assignment possibility : 246 with one assignment possibility : 32 with multiple assignment possibilities : 715 with given assignment possibilities : 0 with unique volume contribution : 371 with multiple volume contributions : 376 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 312 with assignment : 800 with unique assignment : 457 with multiple assignment : 343 with reference assignment : 523 with identical reference assignment : 318 with compatible reference assignment : 182 with incompatible reference assignment : 19 with additional reference assignment : 4 with additional assignment : 281 Atoms with eliminated volume contribution > 2.5: HB ILE 48 4.0 HA ASN 89 7.4 HN THR 96 7.0 QG2 THR 106 3.9 HN GLU- 107 7.0 HN LYS+ 113 4.0 HN CYS 121 3.6 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2896 of 4836 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.29E+07 set for 1950 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 293 of 4836 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.08E+07 set for 1950 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1647 of 4836 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.64E+07 set for 1950 atoms. - candid: peaks unassign ** Assignment of 4836 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2724 of 4575 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.29E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=1" 763 upper limits added, 2/133 at lower/upper bound, average 4.73 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 763 upper limits, 1527 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.4% 3.00-3.99 A: 98 12.8% 4.00-4.99 A: 347 45.5% 5.00-5.99 A: 307 40.2% 6.00- A: 0 0.0% All: 763 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 287 of 4575 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.21E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.33 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 64 upper limits, 109 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 28.1% 4.00-4.99 A: 41 64.1% 5.00-5.99 A: 5 7.8% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1564 of 4575 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.90E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=3" 635 upper limits added, 0/21 at lower/upper bound, average 4.48 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 635 upper limits, 1073 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 97 15.3% 4.00-4.99 A: 425 66.9% 5.00-5.99 A: 111 17.5% 6.00- A: 0 0.0% All: 635 100.0% - candid: distance delete 1073 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 763 upper limits, 1527 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 64 upper limits, 109 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 635 upper limits, 1073 assignments. - candid: distance unique 148 duplicate distance constraints deleted. - candid: distance multiple 453 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 798 upper limits, 1645 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 100 12.5% 4.00-4.99 A: 442 55.4% 5.00-5.99 A: 250 31.3% 6.00- A: 0 0.0% All: 798 100.0% - 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, 107 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 798 upper limits, 1645 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 114 constraints for 114 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 44 s, f = 101.342. Structure annealed in 45 s, f = 117.041. Structure annealed in 45 s, f = 109.300. Structure annealed in 43 s, f = 121.467. Structure annealed in 44 s, f = 101.353. Structure annealed in 44 s, f = 94.8414. Structure annealed in 44 s, f = 108.447. Structure annealed in 45 s, f = 108.731. Structure annealed in 45 s, f = 163.168. Structure annealed in 45 s, f = 117.932. Structure annealed in 44 s, f = 89.5117. Structure annealed in 43 s, f = 109.318. Structure annealed in 43 s, f = 87.1638. Structure annealed in 44 s, f = 91.3262. Structure annealed in 45 s, f = 96.2681. Structure annealed in 45 s, f = 100.799. Structure annealed in 44 s, f = 85.0433. Structure annealed in 44 s, f = 156.487. Structure annealed in 46 s, f = 130.765. Structure annealed in 45 s, f = 116.607. Structure annealed in 45 s, f = 125.902. Structure annealed in 45 s, f = 151.614. Structure annealed in 44 s, f = 140.189. Structure annealed in 46 s, f = 139.336. Structure annealed in 43 s, f = 59.5478. Structure annealed in 44 s, f = 123.918. Structure annealed in 44 s, f = 98.9535. Structure annealed in 45 s, f = 116.227. Structure annealed in 44 s, f = 98.5313. Structure annealed in 46 s, f = 134.670. Structure annealed in 44 s, f = 129.572. Structure annealed in 44 s, f = 114.266. Structure annealed in 44 s, f = 84.9203. Structure annealed in 45 s, f = 113.002. Structure annealed in 44 s, f = 82.6311. Structure annealed in 43 s, f = 79.9255. Structure annealed in 45 s, f = 180.310. Structure annealed in 44 s, f = 106.838. Structure annealed in 44 s, f = 138.215. Structure annealed in 44 s, f = 152.442. Structure annealed in 44 s, f = 89.5555. Structure annealed in 46 s, f = 192.679. Structure annealed in 44 s, f = 103.083. Structure annealed in 45 s, f = 106.755. Structure annealed in 45 s, f = 128.221. Structure annealed in 44 s, f = 108.620. Structure annealed in 44 s, f = 94.1475. Structure annealed in 45 s, f = 208.478. Structure annealed in 44 s, f = 102.325. Structure annealed in 45 s, f = 104.795. Structure annealed in 44 s, f = 132.260. Structure annealed in 45 s, f = 118.706. Structure annealed in 44 s, f = 99.5169. Structure annealed in 45 s, f = 104.399. Structure annealed in 44 s, f = 100.653. Structure annealed in 44 s, f = 106.720. Structure annealed in 44 s, f = 99.9869. Structure annealed in 44 s, f = 159.060. Structure annealed in 44 s, f = 94.5965. Structure annealed in 44 s, f = 90.8469. Structure annealed in 45 s, f = 87.2407. Structure annealed in 44 s, f = 94.6556. Structure annealed in 45 s, f = 95.6106. Structure annealed in 44 s, f = 118.362. Structure annealed in 45 s, f = 126.517. Structure annealed in 45 s, f = 141.414. Structure annealed in 44 s, f = 102.722. Structure annealed in 44 s, f = 132.974. Structure annealed in 44 s, f = 141.726. Structure annealed in 44 s, f = 94.7084. Structure annealed in 45 s, f = 119.817. Structure annealed in 44 s, f = 128.996. Structure annealed in 45 s, f = 118.700. Structure annealed in 44 s, f = 129.165. Structure annealed in 44 s, f = 98.7731. Structure annealed in 45 s, f = 133.810. Structure annealed in 43 s, f = 74.9901. Structure annealed in 44 s, f = 162.185. Structure annealed in 45 s, f = 106.731. Structure annealed in 45 s, f = 143.420. Structure annealed in 43 s, f = 87.3385. Structure annealed in 44 s, f = 124.807. Structure annealed in 44 s, f = 91.4323. Structure annealed in 44 s, f = 87.3111. Structure annealed in 45 s, f = 104.064. Structure annealed in 44 s, f = 118.303. Structure annealed in 44 s, f = 78.8687. Structure annealed in 45 s, f = 139.363. Structure annealed in 46 s, f = 173.551. Structure annealed in 44 s, f = 171.997. Structure annealed in 45 s, f = 132.372. Structure annealed in 44 s, f = 77.3868. Structure annealed in 45 s, f = 107.958. Structure annealed in 45 s, f = 80.8176. Structure annealed in 44 s, f = 127.286. Structure annealed in 45 s, f = 105.654. Structure annealed in 45 s, f = 151.273. Structure annealed in 44 s, f = 134.207. Structure annealed in 44 s, f = 128.052. Structure annealed in 44 s, f = 141.535. 100 structures finished in 2200 s (22 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 59.55 61 49.5 1.56 42 37.7 0.52 33 641.7 57.26 2 74.99 70 56.3 1.80 73 49.6 0.89 44 749.0 42.81 3 77.39 64 54.1 2.13 41 42.3 0.62 40 722.2 59.80 4 78.87 79 59.7 2.02 43 43.8 0.95 45 804.5 49.32 5 79.92 73 56.6 2.82 60 46.1 0.72 40 729.1 62.97 6 80.82 75 60.3 2.17 52 43.4 0.84 45 811.4 53.70 7 82.63 78 59.4 1.79 60 50.3 0.79 47 761.5 41.19 8 84.92 88 60.5 1.36 60 47.7 0.63 37 849.1 71.04 9 85.04 90 65.7 1.69 57 50.0 0.73 42 791.9 51.83 10 87.16 80 58.1 1.86 61 46.1 0.61 49 908.4 52.30 11 87.24 82 62.4 1.39 73 53.3 0.73 48 837.0 65.10 12 87.31 78 61.8 1.65 73 56.1 0.94 41 762.4 45.18 13 87.34 76 60.7 1.72 71 49.3 0.68 41 745.4 89.89 14 89.51 79 61.1 2.67 52 44.2 0.79 43 829.5 56.86 15 89.56 83 65.4 2.37 68 47.7 0.71 47 834.5 37.94 16 90.85 83 65.5 1.56 75 55.7 1.11 43 738.1 47.03 17 91.33 99 73.4 1.55 69 53.5 0.58 45 794.2 53.09 18 91.43 101 76.7 1.69 58 51.5 0.52 48 793.5 53.53 19 94.15 82 63.1 2.04 66 48.9 0.77 49 875.5 60.98 20 94.60 89 72.3 1.90 72 56.0 0.70 46 824.8 43.08 Ave 84.73 81 62.1 1.89 61 48.7 0.74 44 790.2 54.74 +/- 7.89 10 6.3 0.38 11 4.8 0.15 4 59.5 11.61 Min 59.55 61 49.5 1.36 41 37.7 0.52 33 641.7 37.94 Max 94.60 101 76.7 2.82 75 56.1 1.11 49 908.4 89.89 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, 107 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, 798 upper limits, 1645 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 170 without assignment possibility : 712 with one assignment possibility : 31 with multiple assignment possibilities : 984 with given assignment possibilities : 0 with unique volume contribution : 461 with multiple volume contributions : 554 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 872 with assignment : 1025 with unique assignment : 536 with multiple assignment : 489 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1025 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 6.0 QB ALA 33 4.9 HA LYS+ 44 3.7 HA ILE 48 2.8 HA1 GLY 58 6.5 HB VAL 62 2.6 HN LYS+ 66 3.9 HB3 SER 69 3.9 HA VAL 73 3.7 HG LEU 74 5.3 QD1 LEU 74 3.0 HB2 ARG+ 84 4.2 HG3 ARG+ 84 3.4 HB2 PRO 86 3.1 HG3 PRO 86 2.8 HB3 SER 88 3.0 HA ASN 89 7.8 HB3 LEU 90 3.0 HN GLY 92 3.8 QG2 VAL 94 2.6 HB VAL 99 2.6 QD1 ILE 100 4.0 QG2 ILE 101 5.3 QD1 ILE 101 3.9 QB ALA 103 6.4 HG3 LYS+ 108 2.9 HG2 LYS+ 117 3.3 QG2 VAL 125 3.0 HB3 MET 126 2.5 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 152 with one assignment possibility : 6 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 44 with multiple volume contributions : 31 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 56 with multiple assignment : 25 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 119 without assignment possibility : 246 with one assignment possibility : 32 with multiple assignment possibilities : 715 with given assignment possibilities : 0 with unique volume contribution : 425 with multiple volume contributions : 322 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 316 with assignment : 796 with unique assignment : 508 with multiple assignment : 288 with reference assignment : 523 with identical reference assignment : 345 with compatible reference assignment : 155 with incompatible reference assignment : 18 with additional reference assignment : 5 with additional assignment : 278 Atoms with eliminated volume contribution > 2.5: HN LYS+ 20 3.0 HB ILE 48 3.5 HN SER 69 3.0 HA ASN 89 6.6 HN THR 96 6.9 HN MET 97 3.0 QG2 THR 106 3.9 HN GLU- 107 7.0 HN LYS+ 113 4.0 HN CYS 121 3.2 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2699 of 4487 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.35E+08 set for 1950 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 279 of 4487 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.54E+07 set for 1950 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1509 of 4487 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.64E+07 set for 1950 atoms. - candid: peaks unassign ** Assignment of 4487 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2521 of 4252 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.42E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=1" 753 upper limits added, 1/137 at lower/upper bound, average 4.74 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 753 upper limits, 1314 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.3% 3.00-3.99 A: 90 12.0% 4.00-4.99 A: 342 45.4% 5.00-5.99 A: 311 41.3% 6.00- A: 0 0.0% All: 753 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 271 of 4252 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.87E+06 set for 1950 atoms. - candid: peaks calibrate " ** list=2" 62 upper limits added, 0/0 at lower/upper bound, average 4.11 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 62 upper limits, 91 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 24 38.7% 4.00-4.99 A: 38 61.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 62 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1460 of 4252 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=3" 627 upper limits added, 0/35 at lower/upper bound, average 4.60 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 627 upper limits, 961 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 73 11.6% 4.00-4.99 A: 414 66.0% 5.00-5.99 A: 138 22.0% 6.00- A: 0 0.0% All: 627 100.0% - candid: distance delete 961 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 753 upper limits, 1314 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 62 upper limits, 91 assignments. - candid: distance unique 69 duplicate distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 627 upper limits, 961 assignments. - candid: distance unique 170 duplicate distance constraints deleted. - candid: distance multiple 457 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 746 upper limits, 1347 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 82 11.0% 4.00-4.99 A: 405 54.3% 5.00-5.99 A: 254 34.0% 6.00- A: 0 0.0% All: 746 100.0% - 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, 107 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 746 upper limits, 1347 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 114 constraints for 114 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 65.1031. Structure annealed in 42 s, f = 93.0194. Structure annealed in 42 s, f = 106.662. Structure annealed in 42 s, f = 87.6593. Structure annealed in 41 s, f = 95.8598. Structure annealed in 42 s, f = 76.1242. Structure annealed in 41 s, f = 86.5322. Structure annealed in 41 s, f = 97.3147. Structure annealed in 41 s, f = 52.2481. Structure annealed in 42 s, f = 157.635. Structure annealed in 43 s, f = 102.620. Structure annealed in 41 s, f = 92.4934. Structure annealed in 42 s, f = 95.2656. Structure annealed in 41 s, f = 90.2095. Structure annealed in 41 s, f = 110.146. Structure annealed in 41 s, f = 101.793. Structure annealed in 42 s, f = 92.8864. Structure annealed in 42 s, f = 117.130. Structure annealed in 42 s, f = 100.907. Structure annealed in 43 s, f = 85.9811. Structure annealed in 42 s, f = 156.512. Structure annealed in 42 s, f = 111.724. Structure annealed in 42 s, f = 96.0680. Structure annealed in 41 s, f = 102.286. Structure annealed in 42 s, f = 83.2409. Structure annealed in 42 s, f = 71.5430. Structure annealed in 43 s, f = 87.0379. Structure annealed in 41 s, f = 56.1331. Structure annealed in 42 s, f = 97.2160. Structure annealed in 42 s, f = 129.570. Structure annealed in 41 s, f = 111.103. Structure annealed in 41 s, f = 85.0174. Structure annealed in 41 s, f = 70.0671. Structure annealed in 41 s, f = 76.0766. Structure annealed in 43 s, f = 99.3966. Structure annealed in 41 s, f = 56.4617. Structure annealed in 42 s, f = 99.1911. Structure annealed in 42 s, f = 88.0866. Structure annealed in 41 s, f = 61.4907. Structure annealed in 42 s, f = 62.5463. Structure annealed in 43 s, f = 112.023. Structure annealed in 42 s, f = 109.984. Structure annealed in 43 s, f = 81.1802. Structure annealed in 43 s, f = 169.550. Structure annealed in 42 s, f = 58.5602. Structure annealed in 42 s, f = 112.401. Structure annealed in 42 s, f = 150.688. Structure annealed in 42 s, f = 90.7042. Structure annealed in 42 s, f = 112.598. Structure annealed in 42 s, f = 68.3746. Structure annealed in 42 s, f = 111.106. Structure annealed in 43 s, f = 168.653. Structure annealed in 41 s, f = 106.049. Structure annealed in 42 s, f = 82.3062. Structure annealed in 41 s, f = 70.6352. Structure annealed in 43 s, f = 137.084. Structure annealed in 42 s, f = 114.480. Structure annealed in 41 s, f = 89.3815. Structure annealed in 42 s, f = 80.8690. Structure annealed in 42 s, f = 92.3386. Structure annealed in 43 s, f = 93.6351. Structure annealed in 42 s, f = 106.911. Structure annealed in 43 s, f = 80.7620. Structure annealed in 42 s, f = 103.495. Structure annealed in 42 s, f = 144.572. Structure annealed in 41 s, f = 107.527. Structure annealed in 42 s, f = 80.6696. Structure annealed in 42 s, f = 90.7138. Structure annealed in 41 s, f = 113.757. Structure annealed in 42 s, f = 94.7900. Structure annealed in 42 s, f = 62.2960. Structure annealed in 41 s, f = 144.749. Structure annealed in 41 s, f = 100.863. Structure annealed in 41 s, f = 67.6148. Structure annealed in 42 s, f = 75.6501. Structure annealed in 42 s, f = 121.396. Structure annealed in 42 s, f = 80.2112. Structure annealed in 42 s, f = 113.211. Structure annealed in 43 s, f = 172.817. Structure annealed in 41 s, f = 73.6188. Structure annealed in 42 s, f = 134.958. Structure annealed in 42 s, f = 74.5777. Structure annealed in 42 s, f = 61.3183. Structure annealed in 42 s, f = 123.462. Structure annealed in 42 s, f = 122.185. Structure annealed in 42 s, f = 107.466. Structure annealed in 42 s, f = 165.128. Structure annealed in 42 s, f = 92.5468. Structure annealed in 41 s, f = 97.7897. Structure annealed in 41 s, f = 57.4247. Structure annealed in 42 s, f = 125.249. Structure annealed in 41 s, f = 59.4861. Structure annealed in 42 s, f = 95.3256. Structure annealed in 42 s, f = 133.809. Structure annealed in 42 s, f = 74.6678. Structure annealed in 43 s, f = 124.155. Structure annealed in 42 s, f = 90.2774. Structure annealed in 42 s, f = 68.4360. Structure annealed in 42 s, f = 128.440. Structure annealed in 41 s, f = 69.9985. 100 structures finished in 2098 s (20 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 52.25 114 45.2 1.59 44 34.4 0.54 42 667.4 33.41 2 56.13 110 42.9 1.37 40 33.6 0.50 44 711.3 51.63 3 56.46 120 48.6 1.37 38 33.8 0.54 43 677.8 37.39 4 57.42 125 49.2 1.40 42 38.4 0.45 41 667.9 48.57 5 58.56 120 48.6 1.59 36 35.9 0.49 40 705.5 41.23 6 59.49 117 49.2 1.38 33 35.2 0.49 45 733.8 42.81 7 61.32 115 48.8 2.00 46 40.3 0.56 40 694.0 44.12 8 61.49 103 47.3 1.66 27 29.8 0.41 40 743.6 65.10 9 62.30 128 48.3 1.59 37 37.9 0.62 46 774.4 47.03 10 62.55 131 52.1 1.06 46 42.7 0.72 44 756.1 40.16 11 65.10 120 52.9 1.37 55 42.1 0.76 43 653.3 43.54 12 67.61 111 46.0 1.55 52 46.0 0.68 42 725.3 43.80 13 68.37 110 46.6 1.58 34 35.8 0.54 37 755.2 50.73 14 68.43 115 50.6 1.41 53 40.8 0.54 41 728.7 55.17 15 70.00 131 56.4 1.42 43 42.8 0.57 40 720.9 56.21 16 70.07 120 53.1 1.60 54 44.0 0.65 31 642.0 43.77 17 70.63 127 51.2 1.84 44 36.5 0.55 50 873.1 56.20 18 71.54 118 53.9 1.58 56 45.2 0.60 40 677.4 40.98 19 73.62 124 56.0 1.65 65 50.3 1.01 38 627.4 53.43 20 74.58 118 53.6 1.59 44 42.0 0.55 47 855.6 51.18 Ave 64.40 119 50.0 1.53 44 39.4 0.59 42 719.5 47.32 +/- 6.31 7 3.5 0.19 9 5.0 0.13 4 62.2 7.45 Min 52.25 103 42.9 1.06 27 29.8 0.41 31 627.4 33.41 Max 74.58 131 56.4 2.00 65 50.3 1.01 50 873.1 65.10 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, 107 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, 746 upper limits, 1347 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 170 without assignment possibility : 712 with one assignment possibility : 31 with multiple assignment possibilities : 984 with given assignment possibilities : 0 with unique volume contribution : 540 with multiple volume contributions : 475 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 880 with assignment : 1017 with unique assignment : 605 with multiple assignment : 412 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 : 1017 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.9 QB ALA 33 4.6 HA LYS+ 44 3.7 HA ILE 48 3.6 HA1 GLY 58 7.3 HA PRO 59 2.9 HN LYS+ 66 4.0 HB3 SER 69 3.9 HA VAL 73 3.1 HG LEU 74 6.4 QD1 LEU 74 5.0 HB2 ARG+ 84 6.0 HG3 ARG+ 84 3.6 HB2 PRO 86 3.0 HA ASN 89 9.9 HB3 LEU 90 2.9 HN GLY 92 3.7 QG2 VAL 94 3.7 QD1 ILE 100 4.0 QG2 ILE 101 7.2 QD1 ILE 101 3.9 QB ALA 103 8.2 HG3 LYS+ 108 2.9 HG2 LYS+ 117 2.5 QG2 VAL 125 3.0 HG3 MET 126 2.7 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 152 with one assignment possibility : 6 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 50 with multiple volume contributions : 25 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 159 with assignment : 82 with unique assignment : 62 with multiple assignment : 20 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 55 Atoms with eliminated volume contribution > 2.5: HN VAL 47 2.7 Peaks: selected : 1112 with diagonal assignment : 119 without assignment possibility : 246 with one assignment possibility : 32 with multiple assignment possibilities : 715 with given assignment possibilities : 0 with unique volume contribution : 483 with multiple volume contributions : 264 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 319 with assignment : 793 with unique assignment : 566 with multiple assignment : 227 with reference assignment : 523 with identical reference assignment : 370 with compatible reference assignment : 127 with incompatible reference assignment : 21 with additional reference assignment : 5 with additional assignment : 275 Atoms with eliminated volume contribution > 2.5: HB ILE 48 4.0 HN SER 69 3.0 HA ASN 89 7.0 HN THR 96 7.6 QG2 THR 106 3.9 HN GLU- 107 7.1 HN LYS+ 113 5.0 HN CYS 121 3.6 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2509 of 4198 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.69E+08 set for 1950 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 269 of 4198 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.85E+08 set for 1950 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1420 of 4198 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.38E+08 set for 1950 atoms. - candid: peaks unassign ** Assignment of 4198 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2361 of 4005 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.18E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=1" 728 upper limits added, 1/236 at lower/upper bound, average 4.97 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 728 upper limits, 1129 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 49 6.7% 4.00-4.99 A: 269 37.0% 5.00-5.99 A: 406 55.8% 6.00- A: 0 0.0% All: 728 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 266 of 4005 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=2" 62 upper limits added, 0/0 at lower/upper bound, average 4.32 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 62 upper limits, 86 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 29.0% 4.00-4.99 A: 39 62.9% 5.00-5.99 A: 5 8.1% 6.00- A: 0 0.0% All: 62 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1378 of 4005 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.77E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=3" 623 upper limits added, 0/196 at lower/upper bound, average 5.09 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 623 upper limits, 875 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 15 2.4% 4.00-4.99 A: 204 32.7% 5.00-5.99 A: 404 64.8% 6.00- A: 0 0.0% All: 623 100.0% - candid: distance delete 875 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 728 upper limits, 1129 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 62 upper limits, 86 assignments. - candid: distance unique 84 duplicate distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 623 upper limits, 875 assignments. - candid: distance unique 186 duplicate distance constraints deleted. - candid: distance multiple 479 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 664 upper limits, 1064 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 26 3.9% 4.00-4.99 A: 233 35.1% 5.00-5.99 A: 402 60.5% 6.00- A: 0 0.0% All: 664 100.0% - 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, 107 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 664 upper limits, 1064 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 114 constraints for 114 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 38 s, f = 48.2008. Structure annealed in 38 s, f = 70.8284. Structure annealed in 38 s, f = 63.3335. Structure annealed in 37 s, f = 23.7516. Structure annealed in 38 s, f = 58.7066. Structure annealed in 38 s, f = 54.1911. Structure annealed in 38 s, f = 44.6446. Structure annealed in 38 s, f = 55.0396. Structure annealed in 39 s, f = 64.3003. Structure annealed in 37 s, f = 37.0884. Structure annealed in 37 s, f = 17.1460. Structure annealed in 39 s, f = 68.3952. Structure annealed in 38 s, f = 40.6576. Structure annealed in 38 s, f = 33.8598. Structure annealed in 38 s, f = 45.1811. Structure annealed in 38 s, f = 50.1129. Structure annealed in 38 s, f = 39.7132. Structure annealed in 38 s, f = 43.3838. Structure annealed in 38 s, f = 48.4362. Structure annealed in 38 s, f = 47.8359. Structure annealed in 37 s, f = 60.5290. Structure annealed in 37 s, f = 69.4198. Structure annealed in 37 s, f = 27.8801. Structure annealed in 38 s, f = 47.4080. Structure annealed in 37 s, f = 62.4944. Structure annealed in 38 s, f = 28.8924. Structure annealed in 38 s, f = 38.4259. Structure annealed in 37 s, f = 68.1237. Structure annealed in 38 s, f = 23.5472. Structure annealed in 38 s, f = 38.7301. Structure annealed in 38 s, f = 57.6587. Structure annealed in 38 s, f = 64.5264. Structure annealed in 37 s, f = 61.7834. Structure annealed in 38 s, f = 31.3166. Structure annealed in 38 s, f = 54.6273. Structure annealed in 38 s, f = 29.9072. Structure annealed in 38 s, f = 79.6911. Structure annealed in 37 s, f = 26.8559. Structure annealed in 38 s, f = 60.3019. Structure annealed in 38 s, f = 62.1077. Structure annealed in 37 s, f = 30.3616. Structure annealed in 38 s, f = 82.9509. Structure annealed in 38 s, f = 63.9132. Structure annealed in 38 s, f = 40.9913. Structure annealed in 37 s, f = 58.5979. Structure annealed in 38 s, f = 38.8097. Structure annealed in 38 s, f = 64.8123. Structure annealed in 38 s, f = 43.8451. Structure annealed in 38 s, f = 38.8669. Structure annealed in 38 s, f = 86.8930. Structure annealed in 38 s, f = 34.7216. Structure annealed in 38 s, f = 80.4137. Structure annealed in 38 s, f = 57.0205. Structure annealed in 38 s, f = 40.5423. Structure annealed in 38 s, f = 64.2701. Structure annealed in 38 s, f = 73.1457. Structure annealed in 37 s, f = 43.2303. Structure annealed in 38 s, f = 61.2293. Structure annealed in 38 s, f = 59.3478. Structure annealed in 38 s, f = 37.9916. Structure annealed in 38 s, f = 51.7710. Structure annealed in 39 s, f = 74.5587. Structure annealed in 38 s, f = 63.7828. Structure annealed in 38 s, f = 53.7319. Structure annealed in 38 s, f = 83.9753. Structure annealed in 38 s, f = 61.5410. Structure annealed in 38 s, f = 57.8695. Structure annealed in 38 s, f = 63.4767. Structure annealed in 38 s, f = 56.7371. Structure annealed in 38 s, f = 45.6830. Structure annealed in 37 s, f = 36.7949. Structure annealed in 38 s, f = 56.6389. Structure annealed in 37 s, f = 34.3665. Structure annealed in 38 s, f = 32.8931. Structure annealed in 37 s, f = 31.2882. Structure annealed in 38 s, f = 59.8414. Structure annealed in 38 s, f = 65.7461. Structure annealed in 38 s, f = 28.2934. Structure annealed in 38 s, f = 62.2575. Structure annealed in 37 s, f = 43.4387. Structure annealed in 38 s, f = 75.7100. Structure annealed in 38 s, f = 43.5625. Structure annealed in 38 s, f = 47.6264. Structure annealed in 38 s, f = 57.2978. Structure annealed in 37 s, f = 49.9146. Structure annealed in 38 s, f = 39.9148. Structure annealed in 38 s, f = 46.6760. Structure annealed in 37 s, f = 35.1440. Structure annealed in 38 s, f = 75.2549. Structure annealed in 38 s, f = 70.5353. Structure annealed in 39 s, f = 57.4861. Structure annealed in 37 s, f = 62.7136. Structure annealed in 38 s, f = 52.9219. Structure annealed in 38 s, f = 42.0402. Structure annealed in 38 s, f = 98.9412. Structure annealed in 38 s, f = 62.8387. Structure annealed in 39 s, f = 50.2609. Structure annealed in 38 s, f = 31.3602. Structure annealed in 38 s, f = 63.0832. Structure annealed in 38 s, f = 41.2634. 100 structures finished in 1833 s (18 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.15 55 18.0 1.17 11 13.6 0.45 23 375.9 26.02 2 23.55 58 18.9 1.16 13 17.6 0.39 20 404.7 41.70 3 23.75 55 18.3 1.29 18 18.5 0.52 25 416.6 32.58 4 26.86 59 21.2 1.46 19 18.1 0.64 27 422.5 28.27 5 27.88 63 20.9 1.06 16 18.5 0.36 30 520.4 49.18 6 28.28 65 21.6 1.00 17 19.1 0.38 36 580.5 43.22 7 28.89 72 26.4 0.95 20 22.5 0.39 27 501.7 26.53 8 29.91 60 20.6 1.20 5 16.1 0.31 25 490.5 51.88 9 30.36 71 24.3 1.12 14 19.8 0.46 35 581.0 29.01 10 31.29 67 25.9 1.23 14 20.0 0.41 31 510.2 41.21 11 31.32 69 26.4 1.46 13 20.4 0.50 24 412.4 45.34 12 31.36 54 19.5 1.20 17 19.9 0.63 29 507.8 58.85 13 32.89 84 29.1 1.15 18 24.3 0.55 37 510.4 36.34 14 33.86 77 30.4 1.50 14 19.2 0.38 38 537.1 38.83 15 34.37 85 32.9 1.20 20 23.8 0.55 35 531.3 32.01 16 34.72 91 36.3 1.20 20 30.1 0.47 31 419.9 28.97 17 35.14 84 32.5 1.45 16 25.1 0.33 31 513.8 25.77 18 36.80 84 32.6 1.15 28 29.0 0.47 33 508.0 35.84 19 37.09 84 30.9 1.14 21 23.9 0.61 35 554.6 37.34 20 37.99 67 25.6 1.20 18 23.5 0.36 30 592.3 53.06 Ave 30.67 70 25.6 1.21 17 21.2 0.46 30 494.6 38.10 +/- 5.06 12 5.5 0.15 5 4.0 0.10 5 62.8 9.59 Min 17.15 54 18.0 0.95 5 13.6 0.31 20 375.9 25.77 Max 37.99 91 36.3 1.50 28 30.1 0.64 38 592.3 58.85 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, 107 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, 664 upper limits, 1064 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 1070 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 471 not found in chemical shift list. *** WARNING: Assignment of peak 472 not found in chemical shift list. *** WARNING: Assignment of peak 474 not found in chemical shift list. *** WARNING: Assignment of peak 496 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 651 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 957 not found in chemical shift list. *** WARNING: Assignment of peak 958 not found in chemical shift list. *** WARNING: Assignment of peak 959 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1145 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 523 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3250 peaks set. - candid:loadlists: peaks select none 0 of 3250 peaks, 0 of 3250 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3250 peaks deleted. - candid:loadlists: peaks select "! *, *" 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 170 without assignment possibility : 712 with one assignment possibility : 31 with multiple assignment possibilities : 984 with given assignment possibilities : 0 with unique volume contribution : 983 with multiple volume contributions : 0 eliminated by violation filter : 32 Peaks: selected : 1897 without assignment : 943 with assignment : 954 with unique assignment : 954 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 : 954 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.2 QB ALA 33 4.0 QG1 VAL 47 2.5 HA ILE 48 2.7 HB ILE 48 3.2 QG2 ILE 48 2.5 HA1 GLY 58 5.2 HD3 LYS+ 60 3.5 HN LYS+ 66 3.6 HA VAL 73 2.9 HG LEU 74 5.7 QD1 LEU 74 4.9 HB2 PRO 86 3.2 HB2 SER 88 2.8 HA ASN 89 12.8 HB3 LEU 90 2.5 HN GLY 92 3.0 QG2 VAL 94 3.8 QG1 VAL 99 4.3 QD1 ILE 100 4.4 QG2 ILE 101 6.7 QD1 ILE 101 3.6 QB ALA 103 6.3 QG2 THR 106 2.5 HG3 LYS+ 108 4.2 HD2 PRO 116 2.7 HG2 LYS+ 117 3.3 QG2 VAL 125 2.7 HB3 MET 126 2.7 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 152 with one assignment possibility : 6 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 73 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 241 without assignment : 162 with assignment : 79 with unique assignment : 79 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 52 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 119 without assignment possibility : 246 with one assignment possibility : 32 with multiple assignment possibilities : 715 with given assignment possibilities : 0 with unique volume contribution : 734 with multiple volume contributions : 0 eliminated by violation filter : 13 Peaks: selected : 1112 without assignment : 345 with assignment : 767 with unique assignment : 767 with multiple assignment : 0 with reference assignment : 523 with identical reference assignment : 447 with compatible reference assignment : 0 with incompatible reference assignment : 67 with additional reference assignment : 9 with additional assignment : 253 Atoms with eliminated volume contribution > 2.5: HN LYS+ 32 2.6 HN GLU- 45 2.9 HN LYS+ 66 2.5 HA ASN 89 6.2 HN THR 96 5.9 HN MET 97 2.9 HN ILE 100 2.8 QG2 THR 106 2.7 HN GLU- 107 6.9 HN LYS+ 113 4.2 HN CYS 121 3.2 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 1897 of 3250 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.84E+08 set for 1950 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 241 of 3250 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.14E+08 set for 1950 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1112 of 3250 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.32E+08 set for 1950 atoms. - candid: peaks unassign ** Assignment of 3250 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 1897 of 3250 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 826 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.03E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=1" 656 upper limits added, 1/197 at lower/upper bound, average 4.94 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 656 upper limits, 656 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 47 7.2% 4.00-4.99 A: 256 39.0% 5.00-5.99 A: 350 53.4% 6.00- A: 0 0.0% All: 656 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 241 of 3250 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 73 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.35E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=2" 59 upper limits added, 0/25 at lower/upper bound, average 5.17 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 59 upper limits, 59 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 3.4% 4.00-4.99 A: 15 25.4% 5.00-5.99 A: 42 71.2% 6.00- A: 0 0.0% All: 59 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1112 of 3250 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1112 peaks, 711 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1112 peaks, 523 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.55E+07 set for 1950 atoms. - candid: peaks calibrate " ** list=3" 592 upper limits added, 0/161 at lower/upper bound, average 5.05 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 592 upper limits, 592 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 3.0% 4.00-4.99 A: 213 36.0% 5.00-5.99 A: 361 61.0% 6.00- A: 0 0.0% All: 592 100.0% - candid: distance delete 592 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 656 upper limits, 656 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 59 upper limits, 59 assignments. - candid: distance unique 132 duplicate distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 592 upper limits, 592 assignments. - candid: distance unique 228 duplicate distance constraints deleted. - candid: distance multiple 415 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 532 upper limits, 532 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 20 3.8% 4.00-4.99 A: 189 35.5% 5.00-5.99 A: 321 60.3% 6.00- A: 0 0.0% All: 532 100.0% - 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, 107 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 532 upper limits, 532 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 114 constraints for 114 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 32 s, f = 22.4741. Structure annealed in 32 s, f = 30.6855. Structure annealed in 32 s, f = 38.3289. Structure annealed in 32 s, f = 56.6528. Structure annealed in 32 s, f = 31.8846. Structure annealed in 32 s, f = 45.5249. Structure annealed in 32 s, f = 26.0296. Structure annealed in 33 s, f = 67.0574. Structure annealed in 32 s, f = 28.0120. Structure annealed in 32 s, f = 51.3058. Structure annealed in 32 s, f = 27.8849. Structure annealed in 32 s, f = 30.4223. Structure annealed in 32 s, f = 38.8718. Structure annealed in 33 s, f = 39.1562. Structure annealed in 33 s, f = 34.5948. Structure annealed in 32 s, f = 29.4798. Structure annealed in 32 s, f = 34.5380. Structure annealed in 32 s, f = 43.6393. Structure annealed in 33 s, f = 41.9026. Structure annealed in 32 s, f = 23.5741. Structure annealed in 32 s, f = 32.1889. Structure annealed in 32 s, f = 39.4470. Structure annealed in 32 s, f = 20.1064. Structure annealed in 32 s, f = 32.0539. Structure annealed in 32 s, f = 34.4507. Structure annealed in 32 s, f = 38.7559. Structure annealed in 32 s, f = 45.6306. Structure annealed in 33 s, f = 75.3251. Structure annealed in 32 s, f = 31.8909. Structure annealed in 32 s, f = 39.6772. Structure annealed in 32 s, f = 36.1475. Structure annealed in 32 s, f = 25.3017. Structure annealed in 32 s, f = 27.7003. Structure annealed in 32 s, f = 50.9780. Structure annealed in 32 s, f = 34.1937. Structure annealed in 33 s, f = 34.4676. Structure annealed in 32 s, f = 46.7167. Structure annealed in 32 s, f = 50.2879. Structure annealed in 32 s, f = 21.7807. Structure annealed in 32 s, f = 17.1961. Structure annealed in 32 s, f = 40.3007. Structure annealed in 32 s, f = 19.2954. Structure annealed in 32 s, f = 32.9388. Structure annealed in 31 s, f = 18.3797. Structure annealed in 32 s, f = 37.4732. Structure annealed in 32 s, f = 22.7193. Structure annealed in 32 s, f = 41.6882. Structure annealed in 32 s, f = 36.2377. Structure annealed in 32 s, f = 48.2271. Structure annealed in 33 s, f = 37.4462. Structure annealed in 32 s, f = 38.6330. Structure annealed in 32 s, f = 36.9735. Structure annealed in 32 s, f = 21.5902. Structure annealed in 32 s, f = 27.4770. Structure annealed in 32 s, f = 31.3830. Structure annealed in 32 s, f = 32.1464. Structure annealed in 32 s, f = 45.0818. Structure annealed in 32 s, f = 14.6969. Structure annealed in 32 s, f = 28.5118. Structure annealed in 32 s, f = 18.2843. Structure annealed in 32 s, f = 31.9402. Structure annealed in 32 s, f = 48.8380. Structure annealed in 32 s, f = 50.3759. Structure annealed in 31 s, f = 32.9881. Structure annealed in 33 s, f = 22.7078. Structure annealed in 32 s, f = 39.0314. Structure annealed in 31 s, f = 34.1166. Structure annealed in 32 s, f = 49.2119. Structure annealed in 32 s, f = 34.7452. Structure annealed in 32 s, f = 35.6103. Structure annealed in 32 s, f = 30.8620. Structure annealed in 32 s, f = 22.4079. Structure annealed in 32 s, f = 20.4768. Structure annealed in 33 s, f = 20.8345. Structure annealed in 32 s, f = 23.0265. Structure annealed in 32 s, f = 38.0685. Structure annealed in 32 s, f = 32.9545. Structure annealed in 32 s, f = 40.7725. Structure annealed in 32 s, f = 13.3190. Structure annealed in 32 s, f = 31.8656. Structure annealed in 32 s, f = 41.9783. Structure annealed in 32 s, f = 26.2760. Structure annealed in 32 s, f = 40.5546. Structure annealed in 32 s, f = 33.5575. Structure annealed in 32 s, f = 43.4617. Structure annealed in 33 s, f = 32.4835. Structure annealed in 33 s, f = 56.7737. Structure annealed in 32 s, f = 33.5173. Structure annealed in 33 s, f = 47.2703. Structure annealed in 32 s, f = 34.4644. Structure annealed in 32 s, f = 40.9504. Structure annealed in 32 s, f = 47.8520. Structure annealed in 32 s, f = 56.4114. Structure annealed in 32 s, f = 16.4041. Structure annealed in 32 s, f = 42.9934. Structure annealed in 32 s, f = 44.1152. Structure annealed in 32 s, f = 49.7464. Structure annealed in 33 s, f = 33.5881. Structure annealed in 32 s, f = 23.5926. Structure annealed in 32 s, f = 36.3019. 100 structures finished in 1547 s (15 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 13.32 39 12.4 0.84 5 9.5 0.48 16 307.3 23.19 2 14.70 43 15.1 1.18 5 11.5 0.31 25 360.9 25.29 3 16.40 39 12.8 1.20 4 8.4 0.25 15 333.0 33.27 4 17.20 43 16.8 1.21 6 11.8 0.38 14 307.7 30.07 5 18.28 56 19.7 1.15 7 14.2 0.34 22 351.3 22.86 6 18.38 39 15.0 1.17 8 11.7 0.55 17 301.4 24.70 7 19.30 47 17.2 1.19 5 11.5 0.36 16 327.8 34.27 8 20.11 45 18.2 1.31 3 12.1 0.40 19 342.5 27.43 9 20.48 53 18.6 1.17 6 14.1 0.38 15 339.4 30.50 10 20.83 56 21.0 1.17 9 16.6 0.40 18 346.7 26.31 11 21.59 48 17.6 1.17 3 9.9 0.37 15 354.6 45.92 12 21.78 51 20.2 1.28 7 13.7 0.48 13 315.1 29.00 13 22.41 65 22.4 1.24 12 17.7 0.31 23 381.7 32.45 14 22.47 63 20.8 1.15 11 18.2 0.52 26 447.3 28.98 15 22.71 73 24.7 1.16 15 18.8 0.35 27 356.6 25.32 16 22.72 62 22.1 1.17 11 17.2 0.36 24 393.9 29.30 17 23.03 42 16.2 1.16 7 10.3 0.36 22 393.9 50.81 18 23.57 51 18.4 1.18 5 12.1 0.24 23 425.3 41.64 19 23.59 48 19.5 1.32 9 14.5 0.33 16 330.2 42.83 20 25.30 56 19.8 0.91 15 18.7 0.42 17 399.7 40.06 Ave 20.41 51 18.4 1.17 8 13.6 0.38 19 355.8 32.21 +/- 3.10 9 3.1 0.11 3 3.2 0.08 4 39.1 7.80 Min 13.32 39 12.4 0.84 3 8.4 0.24 13 301.4 22.86 Max 25.30 73 24.7 1.32 15 18.8 0.55 27 447.3 50.81 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>