___________________________________________________________________ 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, 99 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, 992 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 HIS+ 14 4.210 1.200 3.990 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 5 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, 992 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, 992 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN ALA 11 8.212 8.217 0.051 7 NE2 GLN 16 110.015 122.546 12.732 6 HE21 GLN 16 7.052 7.057 1.057 3 HE22 GLN 16 7.625 8.083 0.487 6 HB3 ASP- 36 2.581 2.581 0.059 2 HN LYS+ 44 7.887 7.896 0.056 7 HA ILE 48 3.688 3.688 0.274 2 HN VAL 62 8.756 8.752 0.044 9 HA VAL 73 4.367 4.368 0.202 2 HG LEU 74 1.127 1.127 0.421 2 HN LYS+ 78 7.584 7.592 0.042 8 HN SER 88 8.115 8.116 0.054 10 HN THR 106 8.253 8.264 0.043 8 13 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 30 1 -0.201 HA VAL 73 32 1 -0.421 HG LEU 74 84 1 0.058 HB3 ASP- 36 216 1 0.202 HA VAL 73 248 1 -0.051 HN ALA 11 332 1 0.471 HE22 GLN 16 332 2 0.484 HE22 GLN 16 332 3 12.531 NE2 GLN 16 337 2 1.057 HE21 GLN 16 337 3 12.531 NE2 GLN 16 347 2 0.487 HE22 GLN 16 347 3 12.732 NE2 GLN 16 363 2 0.444 HE22 GLN 16 363 3 12.563 NE2 GLN 16 392 1 0.420 HG LEU 74 557 1 -0.043 HN THR 106 625 1 -0.054 HN SER 88 635 1 -0.037 HN ASN 15 666 2 0.044 HN VAL 62 760 1 -0.056 HN LYS+ 44 793 2 0.048 HN SER 88 837 1 -0.059 HB3 ASP- 36 927 1 0.274 HA ILE 48 953 1 -0.274 HA ILE 48 1055 1 -0.042 HN LYS+ 78 25 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, 99 residues. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 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, 4580 of 7828 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.97E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 854 upper limits added, 11/0 at lower/upper bound, average 3.64 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 854 upper limits, 3490 assignments. - candid: caltab Distance constraints: -2.99 A: 110 12.9% 3.00-3.99 A: 530 62.1% 4.00-4.99 A: 211 24.7% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 854 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 421 of 7828 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.99E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 74 upper limits added, 0/0 at lower/upper bound, average 3.43 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 74 upper limits, 253 assignments. - candid: caltab Distance constraints: -2.99 A: 9 12.2% 3.00-3.99 A: 63 85.1% 4.00-4.99 A: 2 2.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 74 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2827 of 7828 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.27E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 653 upper limits added, 2/1 at lower/upper bound, average 3.88 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 653 upper limits, 2357 assignments. - candid: caltab Distance constraints: -2.99 A: 20 3.1% 3.00-3.99 A: 378 57.9% 4.00-4.99 A: 245 37.5% 5.00-5.99 A: 10 1.5% 6.00- A: 0 0.0% All: 653 100.0% - candid: distance delete 2357 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 854 upper limits, 3490 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 74 upper limits, 253 assignments. - candid: distance unique 11 duplicate distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 653 upper limits, 2357 assignments. - candid: distance unique 36 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 348 of 1534 distance constraints, 1518 of 5983 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 348 constraints: 0 unchanged, 348 combined, 0 deleted. - candid: distance select "*, *" 1534 of 1534 distance constraints, 7621 of 7621 assignments selected. - candid: distance multiple 342 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1192 upper limits, 6641 assignments. - candid: caltab Distance constraints: -2.99 A: 165 13.8% 3.00-3.99 A: 760 63.8% 4.00-4.99 A: 262 22.0% 5.00-5.99 A: 5 0.4% 6.00- A: 0 0.0% All: 1192 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, 99 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1192 upper limits, 6641 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 84 s, f = 494.509. Structure annealed in 84 s, f = 462.423. Structure annealed in 85 s, f = 387.923. Structure annealed in 87 s, f = 485.144. Structure annealed in 113 s, f = 427.886. Structure annealed in 87 s, f = 533.603. Structure annealed in 88 s, f = 464.772. Structure annealed in 91 s, f = 704.252. Structure annealed in 90 s, f = 523.930. Structure annealed in 90 s, f = 522.769. Structure annealed in 91 s, f = 461.457. Structure annealed in 116 s, f = 506.572. Structure annealed in 87 s, f = 482.450. Structure annealed in 87 s, f = 511.356. Structure annealed in 90 s, f = 552.166. Structure annealed in 103 s, f = 505.072. Structure annealed in 87 s, f = 480.010. Structure annealed in 93 s, f = 574.823. Structure annealed in 89 s, f = 453.762. Structure annealed in 101 s, f = 677.543. Structure annealed in 90 s, f = 469.886. Structure annealed in 90 s, f = 608.480. Structure annealed in 87 s, f = 496.772. Structure annealed in 98 s, f = 504.436. Structure annealed in 92 s, f = 487.088. Structure annealed in 87 s, f = 458.345. Structure annealed in 85 s, f = 489.005. Structure annealed in 104 s, f = 548.766. Structure annealed in 93 s, f = 641.341. Structure annealed in 88 s, f = 490.937. Structure annealed in 90 s, f = 639.056. Structure annealed in 88 s, f = 483.849. Structure annealed in 87 s, f = 458.594. Structure annealed in 87 s, f = 537.009. Structure annealed in 95 s, f = 518.055. Structure annealed in 92 s, f = 557.866. Structure annealed in 88 s, f = 536.704. Structure annealed in 89 s, f = 627.045. Structure annealed in 95 s, f = 505.879. Structure annealed in 87 s, f = 472.776. Structure annealed in 90 s, f = 757.950. Structure annealed in 92 s, f = 473.394. Structure annealed in 94 s, f = 531.251. Structure annealed in 89 s, f = 556.330. Structure annealed in 88 s, f = 525.505. Structure annealed in 88 s, f = 512.251. Structure annealed in 94 s, f = 543.515. Structure annealed in 89 s, f = 565.812. Structure annealed in 90 s, f = 648.621. Structure annealed in 90 s, f = 564.773. Structure annealed in 92 s, f = 464.654. Structure annealed in 86 s, f = 447.065. Structure annealed in 87 s, f = 639.628. Structure annealed in 89 s, f = 508.551. Structure annealed in 94 s, f = 595.947. Structure annealed in 88 s, f = 541.640. Structure annealed in 90 s, f = 533.945. Structure annealed in 91 s, f = 448.461. Structure annealed in 96 s, f = 490.244. Structure annealed in 90 s, f = 485.988. Structure annealed in 90 s, f = 455.765. Structure annealed in 92 s, f = 485.131. Structure annealed in 94 s, f = 557.758. Structure annealed in 89 s, f = 520.848. Structure annealed in 88 s, f = 601.331. Structure annealed in 89 s, f = 550.627. Structure annealed in 96 s, f = 554.214. Structure annealed in 87 s, f = 366.771. Structure annealed in 92 s, f = 701.120. Structure annealed in 89 s, f = 503.772. Structure annealed in 95 s, f = 632.283. Structure annealed in 88 s, f = 449.065. Structure annealed in 90 s, f = 475.449. Structure annealed in 92 s, f = 544.858. Structure annealed in 89 s, f = 444.131. Structure annealed in 89 s, f = 635.210. Structure annealed in 88 s, f = 487.625. Structure annealed in 90 s, f = 551.766. Structure annealed in 91 s, f = 466.628. Structure annealed in 90 s, f = 626.615. Structure annealed in 90 s, f = 459.921. Structure annealed in 90 s, f = 596.619. Structure annealed in 93 s, f = 670.779. Structure annealed in 88 s, f = 502.103. Structure annealed in 89 s, f = 709.267. Structure annealed in 88 s, f = 512.867. Structure annealed in 93 s, f = 457.483. Structure annealed in 94 s, f = 719.623. Structure annealed in 91 s, f = 493.836. Structure annealed in 89 s, f = 592.644. Structure annealed in 90 s, f = 518.519. Structure annealed in 93 s, f = 551.555. Structure annealed in 89 s, f = 434.267. Structure annealed in 91 s, f = 501.779. Structure annealed in 89 s, f = 420.559. Structure annealed in 89 s, f = 424.212. Structure annealed in 88 s, f = 512.817. Structure annealed in 88 s, f = 585.228. Structure annealed in 89 s, f = 482.832. Structure annealed in 89 s, f = 465.586. 100 structures finished in 2312 s (23 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 1 366.77 25 246.8 2.40 218 121.8 0.88 70 1405.4 49.43 2 387.92 20 252.5 2.73 247 140.2 1.07 69 1450.6 56.42 3 420.56 35 252.8 2.71 270 154.7 1.19 70 1411.6 56.93 4 424.21 27 255.4 2.99 270 146.1 0.93 73 1608.0 66.40 5 427.89 36 253.7 3.21 242 134.6 0.74 67 1651.1 71.97 6 434.27 31 244.5 3.59 287 157.4 1.14 69 1635.6 80.53 7 444.13 30 250.9 3.20 256 148.4 1.10 72 1766.8107.41 8 447.07 29 261.1 2.34 296 160.5 1.11 71 1698.4 63.98 9 448.46 30 269.5 2.44 298 166.3 0.92 64 1533.0 71.62 10 449.07 22 253.4 2.37 307 165.0 0.93 76 1921.0138.45 11 453.76 28 270.5 2.72 271 156.5 0.85 75 1749.4 73.30 12 455.76 31 272.6 2.98 259 137.7 1.18 74 1826.2 66.38 13 457.48 31 283.3 3.06 281 147.6 0.96 76 1544.5104.25 14 458.34 32 284.6 3.15 300 161.6 0.81 77 1575.6 64.30 15 458.59 34 273.3 2.44 274 146.0 1.10 69 1713.6 64.52 16 459.92 33 273.2 3.14 339 181.4 1.00 78 1641.3 78.70 17 461.46 35 279.8 2.55 368 186.0 0.96 71 1334.9 49.92 18 462.42 28 262.0 2.62 320 172.3 0.84 74 1749.4 84.09 19 464.65 35 274.3 3.16 275 149.5 0.89 67 1402.4 74.68 20 464.77 30 263.0 2.77 322 174.4 1.07 76 1736.7 58.19 Ave 442.38 30 263.9 2.83 285 155.4 0.98 72 1617.8 74.07 +/- 25.49 4 12.0 0.34 34 15.8 0.13 4 155.0 20.97 Min 366.77 20 244.5 2.34 218 121.8 0.74 64 1334.9 49.43 Max 464.77 36 284.6 3.59 368 186.0 1.19 78 1921.0138.45 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, 99 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, 1192 upper limits, 6641 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 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 : 687 with one assignment possibility : 33 with multiple assignment possibilities : 1007 with given assignment possibilities : 0 with unique volume contribution : 179 with multiple volume contributions : 861 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 821 with assignment : 1076 with unique assignment : 305 with multiple assignment : 771 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 : 1076 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 3.0 QB ALA 33 4.0 HA LYS+ 44 3.7 HA1 GLY 58 5.5 HA PRO 59 3.3 HB VAL 62 3.0 QG2 VAL 62 3.6 HB3 SER 69 3.0 HG LEU 74 6.6 HG3 ARG+ 84 4.0 HA ASN 89 8.7 QG2 VAL 94 3.0 QD1 ILE 100 5.0 QG2 ILE 101 7.1 QD1 ILE 101 3.0 HG3 LYS+ 108 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 25 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 37 with multiple assignment : 49 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 5 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 106 without assignment possibility : 309 with one assignment possibility : 29 with multiple assignment possibilities : 668 with given assignment possibilities : 0 with unique volume contribution : 179 with multiple volume contributions : 518 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 353 with assignment : 759 with unique assignment : 271 with multiple assignment : 488 with reference assignment : 494 with identical reference assignment : 215 with compatible reference assignment : 259 with incompatible reference assignment : 12 with additional reference assignment : 8 with additional assignment : 273 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HN SER 69 3.0 HA ASN 89 3.9 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4635 of 7514 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.27E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 381 of 7514 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2498 of 7514 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.21E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 7514 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 4371 of 7056 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.19E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 867 upper limits added, 2/390 at lower/upper bound, average 5.10 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 867 upper limits, 3294 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 26 3.0% 4.00-4.99 A: 250 28.8% 5.00-5.99 A: 586 67.6% 6.00- A: 0 0.0% All: 867 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 373 of 7056 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.59E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 4.53 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 70 upper limits, 201 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 12.9% 4.00-4.99 A: 47 67.1% 5.00-5.99 A: 14 20.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 2312 of 7056 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.79E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 625 upper limits added, 0/14 at lower/upper bound, average 4.40 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 625 upper limits, 1814 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 118 18.9% 4.00-4.99 A: 429 68.6% 5.00-5.99 A: 73 11.7% 6.00- A: 0 0.0% All: 625 100.0% - candid: distance delete 1814 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 867 upper limits, 3294 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 70 upper limits, 201 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 625 upper limits, 1814 assignments. - candid: distance unique 69 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 273 of 1466 distance constraints, 1236 of 5136 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 273 constraints: 1 unchanged, 272 combined, 0 deleted. - candid: distance select "*, *" 1466 of 1466 distance constraints, 6368 of 6368 assignments selected. - candid: distance multiple 497 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 969 upper limits, 5177 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.5% 3.00-3.99 A: 122 12.6% 4.00-4.99 A: 561 57.9% 5.00-5.99 A: 281 29.0% 6.00- A: 0 0.0% All: 969 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 969 upper limits, 5177 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 62 s, f = 116.644. Structure annealed in 63 s, f = 66.5934. Structure annealed in 60 s, f = 73.2384. Structure annealed in 64 s, f = 116.669. Structure annealed in 62 s, f = 78.8105. Structure annealed in 64 s, f = 90.1187. Structure annealed in 63 s, f = 117.925. Structure annealed in 65 s, f = 83.2320. Structure annealed in 61 s, f = 95.3182. Structure annealed in 63 s, f = 100.835. Structure annealed in 63 s, f = 92.6060. Structure annealed in 62 s, f = 88.8663. Structure annealed in 60 s, f = 105.830. Structure annealed in 62 s, f = 96.0005. Structure annealed in 65 s, f = 79.0995. Structure annealed in 63 s, f = 107.522. Structure annealed in 61 s, f = 82.7339. Structure annealed in 61 s, f = 58.9083. Structure annealed in 62 s, f = 64.0035. Structure annealed in 64 s, f = 103.141. Structure annealed in 60 s, f = 100.865. Structure annealed in 61 s, f = 90.6530. Structure annealed in 61 s, f = 81.0642. Structure annealed in 62 s, f = 84.6690. Structure annealed in 60 s, f = 83.6781. Structure annealed in 61 s, f = 73.4717. Structure annealed in 63 s, f = 94.7554. Structure annealed in 65 s, f = 119.553. Structure annealed in 62 s, f = 160.034. Structure annealed in 66 s, f = 123.717. Structure annealed in 61 s, f = 84.5106. Structure annealed in 62 s, f = 86.3961. Structure annealed in 60 s, f = 94.6424. Structure annealed in 63 s, f = 102.570. Structure annealed in 62 s, f = 123.881. Structure annealed in 62 s, f = 109.335. Structure annealed in 61 s, f = 104.824. Structure annealed in 63 s, f = 79.4188. Structure annealed in 61 s, f = 121.836. Structure annealed in 63 s, f = 112.847. Structure annealed in 62 s, f = 164.235. Structure annealed in 63 s, f = 72.1207. Structure annealed in 63 s, f = 122.176. Structure annealed in 64 s, f = 107.503. Structure annealed in 61 s, f = 89.5587. Structure annealed in 64 s, f = 139.182. Structure annealed in 61 s, f = 71.2529. Structure annealed in 65 s, f = 94.4711. Structure annealed in 61 s, f = 76.6995. Structure annealed in 61 s, f = 76.4081. Structure annealed in 62 s, f = 122.689. Structure annealed in 62 s, f = 101.713. Structure annealed in 60 s, f = 117.056. Structure annealed in 62 s, f = 110.180. Structure annealed in 63 s, f = 85.6476. Structure annealed in 63 s, f = 79.6974. Structure annealed in 61 s, f = 114.880. Structure annealed in 62 s, f = 124.399. Structure annealed in 61 s, f = 101.604. Structure annealed in 62 s, f = 114.583. Structure annealed in 60 s, f = 66.0425. Structure annealed in 62 s, f = 64.0479. Structure annealed in 61 s, f = 86.5477. Structure annealed in 62 s, f = 139.452. Structure annealed in 61 s, f = 107.143. Structure annealed in 61 s, f = 95.4744. Structure annealed in 64 s, f = 77.8555. Structure annealed in 61 s, f = 75.0671. Structure annealed in 61 s, f = 89.7834. Structure annealed in 64 s, f = 96.7935. Structure annealed in 62 s, f = 94.5444. Structure annealed in 63 s, f = 102.733. Structure annealed in 61 s, f = 67.0440. Structure annealed in 62 s, f = 114.056. Structure annealed in 63 s, f = 98.1499. Structure annealed in 63 s, f = 100.252. Structure annealed in 62 s, f = 104.016. Structure annealed in 63 s, f = 72.5098. Structure annealed in 61 s, f = 81.1304. Structure annealed in 63 s, f = 105.696. Structure annealed in 63 s, f = 128.145. Structure annealed in 62 s, f = 84.3346. Structure annealed in 63 s, f = 79.7905. Structure annealed in 62 s, f = 102.884. Structure annealed in 61 s, f = 95.5914. Structure annealed in 61 s, f = 101.639. Structure annealed in 63 s, f = 68.8210. Structure annealed in 63 s, f = 82.8236. Structure annealed in 63 s, f = 111.117. Structure annealed in 62 s, f = 99.9333. Structure annealed in 63 s, f = 130.949. Structure annealed in 63 s, f = 85.1475. Structure annealed in 61 s, f = 102.296. Structure annealed in 65 s, f = 97.1688. Structure annealed in 62 s, f = 75.2315. Structure annealed in 63 s, f = 111.371. Structure annealed in 61 s, f = 116.509. Structure annealed in 63 s, f = 102.620. Structure annealed in 62 s, f = 110.010. Structure annealed in 63 s, f = 101.757. 100 structures finished in 1575 s (15 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 58.91 9 57.5 1.20 48 40.7 0.65 49 643.8 29.10 2 64.00 7 57.1 1.25 57 43.1 0.62 54 743.1 30.70 3 64.05 9 66.7 1.45 50 41.7 0.55 40 599.5 29.13 4 66.04 9 63.0 1.27 51 46.0 0.52 56 753.8 29.32 5 66.59 8 56.6 1.90 43 41.2 0.58 47 742.3 42.72 6 67.04 9 60.4 1.50 42 42.7 0.66 51 767.5 30.79 7 68.82 7 60.2 1.51 42 38.8 0.64 41 724.3 52.39 8 71.25 10 61.9 1.72 38 38.2 0.63 46 760.1 36.70 9 72.12 9 62.1 1.65 60 46.4 0.75 52 739.6 37.31 10 72.51 8 65.0 1.12 56 47.0 0.53 52 826.2 38.94 11 73.24 11 64.5 2.04 50 44.9 0.63 43 704.8 35.42 12 73.47 8 62.8 1.69 67 47.3 0.54 38 683.7 39.87 13 75.07 12 59.3 1.61 57 46.9 0.59 56 852.4 36.39 14 75.23 10 64.9 1.72 51 46.0 0.58 53 828.6 35.78 15 76.41 13 67.1 1.60 56 48.0 0.65 50 736.9 39.17 16 76.70 15 69.6 1.41 52 44.6 0.62 56 772.9 46.21 17 77.86 12 65.5 1.49 67 49.0 0.55 48 781.8 44.80 18 78.81 9 64.8 1.56 66 50.7 0.62 45 709.8 48.16 19 79.10 18 76.4 1.32 56 48.5 0.61 49 642.0 32.74 20 79.42 11 69.2 1.29 56 46.0 0.46 50 895.1 41.14 Ave 71.83 10 63.7 1.51 53 44.9 0.60 49 745.4 37.84 +/- 5.70 3 4.7 0.23 8 3.4 0.06 5 70.6 6.50 Min 58.91 7 56.6 1.12 38 38.2 0.46 38 599.5 29.10 Max 79.42 18 76.4 2.04 67 50.7 0.75 56 895.1 52.39 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, 99 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, 969 upper limits, 5177 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 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 : 687 with one assignment possibility : 33 with multiple assignment possibilities : 1007 with given assignment possibilities : 0 with unique volume contribution : 392 with multiple volume contributions : 648 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 834 with assignment : 1063 with unique assignment : 510 with multiple assignment : 553 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 : 1063 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.0 HG2 LYS+ 32 2.5 QB ALA 33 4.3 HA LYS+ 44 3.3 HA1 GLY 58 5.6 HA PRO 59 2.5 HB VAL 62 3.0 QG2 VAL 62 2.6 HN LYS+ 66 2.9 HB3 SER 69 4.0 HA VAL 73 3.7 HG LEU 74 3.6 QD1 LEU 74 3.0 HB VAL 80 2.8 HG3 ARG+ 84 3.4 HG3 PRO 86 2.7 HB VAL 87 3.3 HA ASN 89 8.6 QG2 VAL 94 3.0 HB3 MET 97 3.2 QD1 ILE 100 4.0 QG2 ILE 101 7.0 QD1 ILE 101 6.0 HB2 PRO 104 3.0 HG3 LYS+ 108 3.6 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 43 with multiple volume contributions : 35 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 54 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 : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 106 without assignment possibility : 309 with one assignment possibility : 29 with multiple assignment possibilities : 668 with given assignment possibilities : 0 with unique volume contribution : 354 with multiple volume contributions : 343 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 361 with assignment : 751 with unique assignment : 441 with multiple assignment : 310 with reference assignment : 494 with identical reference assignment : 331 with compatible reference assignment : 143 with incompatible reference assignment : 12 with additional reference assignment : 8 with additional assignment : 265 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HN GLU- 45 2.8 HN LYS+ 66 3.0 HN SER 69 3.0 HN SER 77 3.0 HA ASN 89 5.0 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 3070 of 4997 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.80E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 302 of 4997 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.03E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1625 of 4997 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.77E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4997 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2934 of 4796 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.18E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 840 upper limits added, 2/454 at lower/upper bound, average 5.20 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 840 upper limits, 1830 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 17 2.0% 4.00-4.99 A: 195 23.2% 5.00-5.99 A: 623 74.2% 6.00- A: 0 0.0% All: 840 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 301 of 4796 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.97E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/1 at lower/upper bound, average 4.71 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 129 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 7 10.0% 4.00-4.99 A: 40 57.1% 5.00-5.99 A: 23 32.9% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1561 of 4796 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.18E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 619 upper limits added, 0/22 at lower/upper bound, average 4.54 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 619 upper limits, 1057 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 79 12.8% 4.00-4.99 A: 412 66.6% 5.00-5.99 A: 123 19.9% 6.00- A: 0 0.0% All: 619 100.0% - candid: distance delete 1057 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 840 upper limits, 1830 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 129 assignments. - candid: distance unique 61 duplicate distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 619 upper limits, 1057 assignments. - candid: distance unique 127 duplicate distance constraints deleted. - candid: distance multiple 467 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 874 upper limits, 2083 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 48 5.5% 4.00-4.99 A: 347 39.7% 5.00-5.99 A: 475 54.3% 6.00- A: 0 0.0% All: 874 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 874 upper limits, 2083 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 146.761. Structure annealed in 43 s, f = 113.732. Structure annealed in 42 s, f = 80.9559. Structure annealed in 42 s, f = 59.7719. Structure annealed in 43 s, f = 152.794. Structure annealed in 42 s, f = 136.824. Structure annealed in 42 s, f = 67.3965. Structure annealed in 42 s, f = 99.1055. Structure annealed in 43 s, f = 167.397. Structure annealed in 43 s, f = 173.616. Structure annealed in 43 s, f = 149.309. Structure annealed in 43 s, f = 82.0872. Structure annealed in 43 s, f = 106.139. Structure annealed in 43 s, f = 132.175. Structure annealed in 43 s, f = 124.296. Structure annealed in 43 s, f = 93.7345. Structure annealed in 42 s, f = 137.017. Structure annealed in 43 s, f = 95.5803. Structure annealed in 43 s, f = 100.728. Structure annealed in 43 s, f = 81.3064. Structure annealed in 43 s, f = 140.147. Structure annealed in 43 s, f = 102.086. Structure annealed in 42 s, f = 74.4528. Structure annealed in 44 s, f = 243.951. Structure annealed in 42 s, f = 91.6976. Structure annealed in 43 s, f = 135.037. Structure annealed in 43 s, f = 121.367. Structure annealed in 43 s, f = 132.576. Structure annealed in 43 s, f = 126.186. Structure annealed in 43 s, f = 145.426. Structure annealed in 42 s, f = 146.637. Structure annealed in 42 s, f = 109.365. Structure annealed in 43 s, f = 139.601. Structure annealed in 42 s, f = 119.555. Structure annealed in 43 s, f = 110.219. Structure annealed in 43 s, f = 113.154. Structure annealed in 42 s, f = 78.0246. Structure annealed in 42 s, f = 137.609. Structure annealed in 43 s, f = 92.5422. Structure annealed in 43 s, f = 140.811. Structure annealed in 43 s, f = 119.082. Structure annealed in 42 s, f = 92.8881. Structure annealed in 43 s, f = 148.813. Structure annealed in 42 s, f = 112.978. Structure annealed in 43 s, f = 114.144. Structure annealed in 43 s, f = 78.8556. Structure annealed in 42 s, f = 63.7873. Structure annealed in 43 s, f = 130.901. Structure annealed in 43 s, f = 151.697. Structure annealed in 42 s, f = 76.4128. Structure annealed in 43 s, f = 163.057. Structure annealed in 44 s, f = 133.439. Structure annealed in 43 s, f = 117.571. Structure annealed in 43 s, f = 140.848. Structure annealed in 44 s, f = 124.527. Structure annealed in 43 s, f = 110.225. Structure annealed in 42 s, f = 92.4140. Structure annealed in 42 s, f = 97.0056. Structure annealed in 43 s, f = 127.945. Structure annealed in 43 s, f = 136.559. Structure annealed in 43 s, f = 116.973. Structure annealed in 42 s, f = 86.6542. Structure annealed in 44 s, f = 104.842. Structure annealed in 42 s, f = 103.494. Structure annealed in 42 s, f = 121.478. Structure annealed in 43 s, f = 142.335. Structure annealed in 43 s, f = 125.545. Structure annealed in 43 s, f = 110.546. Structure annealed in 43 s, f = 149.262. Structure annealed in 43 s, f = 89.1186. Structure annealed in 43 s, f = 138.840. Structure annealed in 42 s, f = 64.7688. Structure annealed in 43 s, f = 153.563. Structure annealed in 43 s, f = 124.098. Structure annealed in 43 s, f = 115.901. Structure annealed in 43 s, f = 126.493. Structure annealed in 42 s, f = 115.346. Structure annealed in 42 s, f = 79.8315. Structure annealed in 43 s, f = 128.635. Structure annealed in 43 s, f = 89.6529. Structure annealed in 42 s, f = 121.105. Structure annealed in 42 s, f = 117.974. Structure annealed in 42 s, f = 70.7697. Structure annealed in 42 s, f = 82.1079. Structure annealed in 43 s, f = 152.468. Structure annealed in 42 s, f = 105.377. Structure annealed in 44 s, f = 109.295. Structure annealed in 43 s, f = 148.111. Structure annealed in 43 s, f = 189.975. Structure annealed in 42 s, f = 113.747. Structure annealed in 43 s, f = 173.635. Structure annealed in 43 s, f = 87.6463. Structure annealed in 43 s, f = 161.679. Structure annealed in 42 s, f = 76.0391. Structure annealed in 43 s, f = 116.861. Structure annealed in 43 s, f = 96.7656. Structure annealed in 43 s, f = 98.3957. Structure annealed in 43 s, f = 99.1202. Structure annealed in 43 s, f = 97.6049. Structure annealed in 44 s, f = 163.081. 100 structures finished in 1076 s (10 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 59.77 31 56.1 1.56 39 38.4 0.48 40 599.7 37.92 2 63.79 23 55.6 1.79 35 36.5 0.54 43 688.0 45.42 3 64.77 28 56.9 1.62 43 40.4 0.55 39 649.1 39.19 4 67.40 30 61.9 1.63 46 39.7 0.53 50 702.1 34.86 5 70.77 33 59.9 1.58 37 39.5 0.46 50 757.0 36.71 6 74.45 34 58.2 1.92 46 43.8 0.63 49 720.9 35.54 7 76.04 33 58.7 1.66 63 47.1 0.72 45 712.6 36.88 8 76.41 27 60.5 1.91 64 49.8 0.59 47 690.4 31.47 9 78.02 34 67.2 1.65 73 52.6 0.59 45 634.4 27.22 10 78.86 37 61.2 1.70 58 48.1 0.67 44 683.4 35.54 11 79.83 42 68.6 1.74 58 46.5 0.62 43 639.8 38.76 12 80.96 41 65.9 1.69 68 51.7 0.63 56 731.4 31.66 13 81.30 40 65.6 1.79 52 47.5 0.63 50 747.0 31.82 14 82.09 35 66.1 2.16 60 47.6 0.62 50 651.3 41.00 15 82.11 32 63.5 1.92 45 43.7 0.67 48 828.8 43.97 16 86.65 32 66.3 2.08 81 53.1 0.66 46 721.7 41.12 17 87.65 38 67.2 1.55 65 47.9 0.70 47 791.9 34.33 18 89.12 38 69.0 2.05 75 51.5 0.58 53 778.8 36.33 19 89.65 39 67.7 1.79 78 52.5 0.56 47 810.8 51.21 20 91.70 39 73.9 1.72 73 53.5 0.75 54 870.3 40.11 Ave 78.07 34 63.5 1.77 58 46.6 0.61 47 720.5 37.55 +/- 8.85 5 4.9 0.17 14 5.2 0.07 4 69.0 5.31 Min 59.77 23 55.6 1.55 35 36.5 0.46 39 599.7 27.22 Max 91.70 42 73.9 2.16 81 53.5 0.75 56 870.3 51.21 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, 99 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, 874 upper limits, 2083 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 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 : 687 with one assignment possibility : 33 with multiple assignment possibilities : 1007 with given assignment possibilities : 0 with unique volume contribution : 437 with multiple volume contributions : 603 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 843 with assignment : 1054 with unique assignment : 538 with multiple assignment : 516 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 : 1054 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.5 HE3 LYS+ 20 3.3 QD2 LEU 23 5.0 QD1 ILE 29 2.8 HB3 PRO 31 2.6 QB ALA 33 4.2 HA LYS+ 44 3.9 HA ILE 48 4.2 HA1 GLY 58 5.0 HA PRO 59 2.6 HB VAL 62 3.0 HN LYS+ 66 3.9 QD1 ILE 68 2.6 HB3 SER 69 4.0 HA VAL 73 3.9 HG LEU 74 7.2 HB VAL 80 2.7 HG3 ARG+ 84 3.9 HG3 PRO 86 2.5 HB VAL 87 3.1 HA ASN 89 7.6 QG2 VAL 94 3.0 HB3 MET 97 2.6 QG1 VAL 99 3.0 QD1 ILE 100 4.0 QG2 ILE 101 7.0 QD1 ILE 101 6.0 QB ALA 103 3.4 HG3 LYS+ 108 3.2 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 48 with multiple volume contributions : 30 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 59 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 : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 106 without assignment possibility : 309 with one assignment possibility : 29 with multiple assignment possibilities : 668 with given assignment possibilities : 0 with unique volume contribution : 383 with multiple volume contributions : 314 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 352 with assignment : 760 with unique assignment : 467 with multiple assignment : 293 with reference assignment : 494 with identical reference assignment : 332 with compatible reference assignment : 142 with incompatible reference assignment : 13 with additional reference assignment : 7 with additional assignment : 273 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2756 of 4566 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.43E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 278 of 4566 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.50E+06 set for 1794 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1532 of 4566 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.08E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4566 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2643 of 4381 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.24E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 806 upper limits added, 2/147 at lower/upper bound, average 4.75 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 806 upper limits, 1505 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 105 13.0% 4.00-4.99 A: 369 45.8% 5.00-5.99 A: 327 40.6% 6.00- A: 0 0.0% All: 806 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 272 of 4381 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.66E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 60 upper limits added, 0/0 at lower/upper bound, average 3.76 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 60 upper limits, 90 assignments. - candid: caltab Distance constraints: -2.99 A: 3 5.0% 3.00-3.99 A: 40 66.7% 4.00-4.99 A: 17 28.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 60 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1466 of 4381 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.86E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 607 upper limits added, 0/16 at lower/upper bound, average 4.43 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 607 upper limits, 950 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 100 16.5% 4.00-4.99 A: 421 69.4% 5.00-5.99 A: 81 13.3% 6.00- A: 0 0.0% All: 607 100.0% - candid: distance delete 950 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 806 upper limits, 1505 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 60 upper limits, 90 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 607 upper limits, 950 assignments. - candid: distance unique 127 duplicate distance constraints deleted. - candid: distance multiple 436 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 845 upper limits, 1633 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 132 15.6% 4.00-4.99 A: 450 53.3% 5.00-5.99 A: 258 30.5% 6.00- A: 0 0.0% All: 845 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 845 upper limits, 1633 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 40 s, f = 95.2161. Structure annealed in 40 s, f = 98.8134. Structure annealed in 39 s, f = 77.1886. Structure annealed in 40 s, f = 139.507. Structure annealed in 39 s, f = 145.684. Structure annealed in 40 s, f = 65.5769. Structure annealed in 40 s, f = 125.521. Structure annealed in 41 s, f = 140.673. Structure annealed in 39 s, f = 120.064. Structure annealed in 39 s, f = 102.705. Structure annealed in 40 s, f = 103.389. Structure annealed in 41 s, f = 174.381. Structure annealed in 39 s, f = 74.4971. Structure annealed in 40 s, f = 144.499. Structure annealed in 41 s, f = 176.302. Structure annealed in 39 s, f = 86.7693. Structure annealed in 40 s, f = 128.984. Structure annealed in 41 s, f = 164.579. Structure annealed in 39 s, f = 86.1772. Structure annealed in 41 s, f = 71.0532. Structure annealed in 40 s, f = 78.8066. Structure annealed in 40 s, f = 68.0349. Structure annealed in 40 s, f = 79.8856. Structure annealed in 41 s, f = 126.986. Structure annealed in 39 s, f = 65.7084. Structure annealed in 39 s, f = 113.216. Structure annealed in 40 s, f = 118.923. Structure annealed in 41 s, f = 139.941. Structure annealed in 39 s, f = 76.9614. Structure annealed in 39 s, f = 124.274. Structure annealed in 39 s, f = 124.338. Structure annealed in 40 s, f = 77.0397. Structure annealed in 39 s, f = 94.0041. Structure annealed in 39 s, f = 98.2172. Structure annealed in 39 s, f = 124.137. Structure annealed in 40 s, f = 119.478. Structure annealed in 40 s, f = 177.195. Structure annealed in 40 s, f = 113.441. Structure annealed in 39 s, f = 85.0271. Structure annealed in 41 s, f = 115.891. Structure annealed in 40 s, f = 116.138. Structure annealed in 41 s, f = 155.951. Structure annealed in 40 s, f = 71.5158. Structure annealed in 40 s, f = 81.4190. Structure annealed in 39 s, f = 66.8054. Structure annealed in 40 s, f = 104.159. Structure annealed in 40 s, f = 122.984. Structure annealed in 39 s, f = 65.5791. Structure annealed in 39 s, f = 66.0114. Structure annealed in 40 s, f = 72.2036. Structure annealed in 39 s, f = 105.262. Structure annealed in 41 s, f = 131.797. Structure annealed in 40 s, f = 142.410. Structure annealed in 40 s, f = 116.549. Structure annealed in 40 s, f = 125.164. Structure annealed in 40 s, f = 62.7173. Structure annealed in 40 s, f = 111.787. Structure annealed in 40 s, f = 150.134. Structure annealed in 40 s, f = 105.733. Structure annealed in 39 s, f = 78.5724. Structure annealed in 40 s, f = 126.793. Structure annealed in 40 s, f = 183.212. Structure annealed in 39 s, f = 79.5194. Structure annealed in 40 s, f = 142.853. Structure annealed in 39 s, f = 108.250. Structure annealed in 40 s, f = 144.381. Structure annealed in 40 s, f = 114.054. Structure annealed in 40 s, f = 116.934. Structure annealed in 39 s, f = 97.7691. Structure annealed in 40 s, f = 93.7697. Structure annealed in 40 s, f = 153.051. Structure annealed in 40 s, f = 77.9192. Structure annealed in 39 s, f = 127.492. Structure annealed in 40 s, f = 121.769. Structure annealed in 40 s, f = 71.4884. Structure annealed in 40 s, f = 78.6899. Structure annealed in 40 s, f = 141.059. Structure annealed in 40 s, f = 89.7355. Structure annealed in 39 s, f = 163.033. Structure annealed in 40 s, f = 162.527. Structure annealed in 39 s, f = 89.1611. Structure annealed in 40 s, f = 133.520. Structure annealed in 40 s, f = 150.227. Structure annealed in 41 s, f = 133.559. Structure annealed in 40 s, f = 147.148. Structure annealed in 39 s, f = 117.571. Structure annealed in 40 s, f = 90.9441. Structure annealed in 40 s, f = 131.191. Structure annealed in 39 s, f = 64.1220. Structure annealed in 39 s, f = 66.1988. Structure annealed in 40 s, f = 113.927. Structure annealed in 41 s, f = 82.5378. Structure annealed in 40 s, f = 138.281. Structure annealed in 40 s, f = 88.4973. Structure annealed in 40 s, f = 62.0518. Structure annealed in 40 s, f = 82.6671. Structure annealed in 41 s, f = 166.141. Structure annealed in 40 s, f = 148.662. Structure annealed in 40 s, f = 146.812. Structure annealed in 41 s, f = 117.977. 100 structures finished in 1010 s (10 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 62.05 78 59.9 1.58 50 38.9 0.54 37 540.2 28.66 2 62.72 75 58.3 1.39 47 38.1 0.59 45 641.1 34.73 3 64.12 77 61.2 1.64 48 42.5 0.47 42 607.1 32.26 4 65.58 81 61.0 1.39 55 44.7 0.64 47 624.3 40.46 5 65.58 73 60.3 1.46 45 38.3 0.59 45 622.6 26.08 6 65.34 77 60.5 1.47 48 38.9 0.72 38 585.8 32.13 7 66.01 81 61.3 1.68 68 46.8 0.55 42 541.4 35.54 8 66.20 71 59.1 1.81 46 39.8 0.54 37 615.7 33.50 9 66.81 81 64.4 1.46 49 39.3 0.62 39 567.7 32.11 10 68.04 78 61.0 1.40 60 45.8 0.55 42 617.9 28.52 11 71.05 81 61.2 1.55 50 42.8 0.62 48 682.7 37.06 12 71.49 79 64.5 1.50 56 44.1 0.54 39 633.8 45.32 13 71.52 76 62.6 1.62 52 42.1 0.54 51 709.1 36.30 14 72.20 84 63.1 1.44 71 49.7 0.68 51 668.1 23.55 15 74.50 78 62.2 1.65 55 47.3 0.70 50 741.0 39.25 16 76.96 97 71.2 1.55 61 47.4 0.56 46 635.5 38.18 17 77.04 70 59.3 1.54 54 48.3 0.72 56 804.1 30.33 18 77.19 89 67.9 1.63 61 46.2 0.58 48 691.8 46.20 19 77.92 84 66.1 1.59 74 52.0 0.67 44 654.0 37.75 20 78.25 80 66.5 1.82 52 42.9 0.71 46 711.6 50.77 Ave 70.03 80 62.6 1.56 55 43.8 0.61 45 644.8 35.43 +/- 5.33 6 3.2 0.12 8 4.0 0.07 5 64.3 6.67 Min 62.05 70 58.3 1.39 45 38.1 0.47 37 540.2 23.55 Max 78.25 97 71.2 1.82 74 52.0 0.72 56 804.1 50.77 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, 99 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, 845 upper limits, 1633 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 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 : 687 with one assignment possibility : 33 with multiple assignment possibilities : 1007 with given assignment possibilities : 0 with unique volume contribution : 505 with multiple volume contributions : 535 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 842 with assignment : 1055 with unique assignment : 592 with multiple assignment : 463 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 : 1055 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.6 QD2 LEU 23 5.0 QB ALA 33 4.2 HA LYS+ 44 3.6 HA ILE 48 4.5 HA1 GLY 58 4.5 HA PRO 59 2.7 HA LYS+ 60 2.8 HB VAL 62 3.0 QG2 VAL 62 2.5 HN LYS+ 66 3.9 HA ILE 68 3.8 HB3 SER 69 3.9 HA VAL 73 3.2 HG LEU 74 6.4 QD1 LEU 74 3.0 QD2 LEU 74 4.0 HG3 ARG+ 84 4.9 HB2 PRO 86 2.6 HB VAL 87 3.1 HA ASN 89 4.7 QG2 VAL 94 3.0 HA MET 97 2.9 QG1 VAL 99 3.2 QD1 ILE 100 4.0 QG2 ILE 101 6.0 QD1 ILE 101 4.9 QB ALA 103 3.0 HG3 LYS+ 108 3.1 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 49 with multiple volume contributions : 29 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 58 with multiple assignment : 26 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 : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1112 with diagonal assignment : 106 without assignment possibility : 309 with one assignment possibility : 29 with multiple assignment possibilities : 668 with given assignment possibilities : 0 with unique volume contribution : 447 with multiple volume contributions : 250 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 355 with assignment : 757 with unique assignment : 522 with multiple assignment : 235 with reference assignment : 494 with identical reference assignment : 353 with compatible reference assignment : 118 with incompatible reference assignment : 16 with additional reference assignment : 7 with additional assignment : 270 Atoms with eliminated volume contribution > 2.5: HA ASN 89 2.9 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2585 of 4281 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.02E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 274 of 4281 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.44E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1422 of 4281 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.03E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4281 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2476 of 4114 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.94E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 794 upper limits added, 2/124 at lower/upper bound, average 4.68 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 794 upper limits, 1326 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 118 14.9% 4.00-4.99 A: 379 47.7% 5.00-5.99 A: 291 36.6% 6.00- A: 0 0.0% All: 794 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 267 of 4114 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.02E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 62 upper limits added, 0/0 at lower/upper bound, average 3.92 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 62 upper limits, 87 assignments. - candid: caltab Distance constraints: -2.99 A: 2 3.2% 3.00-3.99 A: 33 53.2% 4.00-4.99 A: 27 43.5% 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, 1371 of 4114 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.30E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 599 upper limits added, 0/26 at lower/upper bound, average 4.58 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 599 upper limits, 847 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 68 11.4% 4.00-4.99 A: 405 67.6% 5.00-5.99 A: 121 20.2% 6.00- A: 0 0.0% All: 599 100.0% - candid: distance delete 847 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 794 upper limits, 1326 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 62 upper limits, 87 assignments. - candid: distance unique 71 duplicate distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 599 upper limits, 847 assignments. - candid: distance unique 151 duplicate distance constraints deleted. - candid: distance multiple 441 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 792 upper limits, 1362 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 101 12.8% 4.00-4.99 A: 431 54.4% 5.00-5.99 A: 254 32.1% 6.00- A: 0 0.0% All: 792 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 792 upper limits, 1362 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 38 s, f = 41.1094. Structure annealed in 37 s, f = 44.7394. Structure annealed in 38 s, f = 40.4530. Structure annealed in 37 s, f = 38.8674. Structure annealed in 37 s, f = 83.1263. Structure annealed in 38 s, f = 78.2359. Structure annealed in 39 s, f = 116.091. Structure annealed in 37 s, f = 46.6847. Structure annealed in 37 s, f = 39.7617. Structure annealed in 38 s, f = 84.9297. Structure annealed in 37 s, f = 60.0657. Structure annealed in 39 s, f = 73.9563. Structure annealed in 37 s, f = 54.3475. Structure annealed in 38 s, f = 138.606. Structure annealed in 39 s, f = 34.6559. Structure annealed in 38 s, f = 35.6856. Structure annealed in 37 s, f = 71.7198. Structure annealed in 37 s, f = 46.1839. Structure annealed in 39 s, f = 111.242. Structure annealed in 39 s, f = 123.177. Structure annealed in 37 s, f = 47.6856. Structure annealed in 38 s, f = 102.360. Structure annealed in 38 s, f = 79.9406. Structure annealed in 39 s, f = 135.329. Structure annealed in 37 s, f = 38.6175. Structure annealed in 38 s, f = 60.8580. Structure annealed in 39 s, f = 49.5116. Structure annealed in 38 s, f = 41.5933. Structure annealed in 37 s, f = 51.2375. Structure annealed in 37 s, f = 38.6721. Structure annealed in 39 s, f = 86.8940. Structure annealed in 39 s, f = 36.3466. Structure annealed in 37 s, f = 40.7326. Structure annealed in 38 s, f = 49.3566. Structure annealed in 37 s, f = 47.9726. Structure annealed in 39 s, f = 68.8939. Structure annealed in 37 s, f = 47.5542. Structure annealed in 37 s, f = 52.2353. Structure annealed in 39 s, f = 112.437. Structure annealed in 39 s, f = 49.7161. Structure annealed in 37 s, f = 46.6396. Structure annealed in 37 s, f = 47.9693. Structure annealed in 38 s, f = 42.5555. Structure annealed in 39 s, f = 109.442. Structure annealed in 37 s, f = 53.3510. Structure annealed in 38 s, f = 106.492. Structure annealed in 38 s, f = 116.564. Structure annealed in 40 s, f = 110.353. Structure annealed in 38 s, f = 89.6513. Structure annealed in 37 s, f = 96.5314. Structure annealed in 39 s, f = 90.2495. Structure annealed in 39 s, f = 39.1068. Structure annealed in 38 s, f = 64.3890. Structure annealed in 38 s, f = 45.8419. Structure annealed in 38 s, f = 37.8765. Structure annealed in 39 s, f = 81.2466. Structure annealed in 38 s, f = 143.731. Structure annealed in 38 s, f = 67.7241. Structure annealed in 39 s, f = 128.491. Structure annealed in 39 s, f = 38.2522. Structure annealed in 38 s, f = 124.465. Structure annealed in 37 s, f = 45.4834. Structure annealed in 39 s, f = 88.7362. Structure annealed in 39 s, f = 38.3534. Structure annealed in 38 s, f = 69.9969. Structure annealed in 37 s, f = 66.1158. Structure annealed in 38 s, f = 72.7169. Structure annealed in 38 s, f = 50.5341. Structure annealed in 37 s, f = 42.0038. Structure annealed in 37 s, f = 57.7034. Structure annealed in 39 s, f = 146.976. Structure annealed in 38 s, f = 38.2622. Structure annealed in 37 s, f = 79.1435. Structure annealed in 37 s, f = 117.562. Structure annealed in 38 s, f = 38.1437. Structure annealed in 39 s, f = 65.7330. Structure annealed in 37 s, f = 92.0611. Structure annealed in 39 s, f = 63.5484. Structure annealed in 38 s, f = 49.9348. Structure annealed in 38 s, f = 92.8053. Structure annealed in 37 s, f = 78.6767. Structure annealed in 37 s, f = 43.3730. Structure annealed in 38 s, f = 49.6770. Structure annealed in 39 s, f = 123.696. Structure annealed in 38 s, f = 58.0847. Structure annealed in 38 s, f = 122.340. Structure annealed in 39 s, f = 122.130. Structure annealed in 39 s, f = 88.4131. Structure annealed in 37 s, f = 92.8925. Structure annealed in 38 s, f = 130.336. Structure annealed in 38 s, f = 121.054. Structure annealed in 39 s, f = 85.6786. Structure annealed in 37 s, f = 63.7094. Structure annealed in 38 s, f = 100.286. Structure annealed in 38 s, f = 60.9610. Structure annealed in 38 s, f = 92.4389. Structure annealed in 37 s, f = 33.1884. Structure annealed in 37 s, f = 103.855. Structure annealed in 38 s, f = 53.4868. Structure annealed in 39 s, f = 126.109. 100 structures finished in 972 s (9 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 33.19 116 40.0 1.04 27 24.8 0.51 29 417.9 25.94 2 34.66 105 38.5 1.27 23 27.6 0.46 36 481.4 29.60 3 35.69 114 41.7 1.29 25 27.2 0.43 29 450.3 24.44 4 36.35 106 39.9 1.25 31 26.7 0.58 31 457.7 21.41 5 37.88 126 42.8 1.59 32 28.4 0.45 37 466.9 21.21 6 38.14 91 38.6 1.09 32 29.6 0.44 34 511.1 21.19 7 38.25 109 41.1 1.12 28 27.5 0.50 33 509.6 29.84 8 38.26 95 39.5 1.14 32 30.4 0.47 32 456.4 22.81 9 38.35 108 39.5 1.18 39 32.0 0.46 37 533.0 26.97 10 38.62 120 42.7 1.39 27 29.8 0.67 33 463.4 24.78 11 38.67 110 41.5 1.23 39 32.2 0.51 26 393.8 23.77 12 38.87 100 38.9 1.28 26 26.8 0.58 31 473.9 26.72 13 39.11 107 43.0 1.25 28 28.8 0.45 31 437.7 24.18 14 39.76 118 44.7 1.54 34 31.6 0.45 31 409.1 28.83 15 40.45 104 41.9 0.98 28 32.9 0.52 42 535.4 26.18 16 40.73 103 40.1 1.42 37 31.9 0.43 36 505.4 29.54 17 41.11 100 37.6 1.14 36 31.3 0.49 29 472.8 38.44 18 41.59 101 40.8 1.46 30 33.3 0.52 36 469.5 35.83 19 42.00 113 44.5 1.31 37 28.7 0.75 35 477.5 29.41 20 42.56 122 45.7 1.08 30 31.5 0.53 35 514.1 27.74 Ave 38.71 108 41.1 1.25 31 29.6 0.51 33 471.8 26.94 +/- 2.36 9 2.2 0.16 5 2.3 0.08 4 38.0 4.40 Min 33.19 91 37.6 0.98 23 24.8 0.43 26 393.8 21.19 Max 42.56 126 45.7 1.59 39 33.3 0.75 42 535.4 38.44 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, 99 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, 792 upper limits, 1362 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 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 : 687 with one assignment possibility : 33 with multiple assignment possibilities : 1007 with given assignment possibilities : 0 with unique volume contribution : 579 with multiple volume contributions : 461 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 850 with assignment : 1047 with unique assignment : 655 with multiple assignment : 392 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 : 1047 Atoms with eliminated volume contribution > 2.5: HB VAL 13 3.3 HG LEU 17 2.6 HE3 LYS+ 20 2.6 QD2 LEU 23 5.0 HG2 LYS+ 32 3.2 QB ALA 33 4.1 HA LYS+ 44 4.5 HA ILE 48 4.9 HA1 GLY 58 5.2 HB VAL 62 3.0 HN LYS+ 66 3.8 QD1 ILE 68 3.3 HB3 SER 69 3.9 HA VAL 73 3.2 HG LEU 74 5.0 QD1 LEU 74 5.0 HB VAL 80 3.2 HG3 ARG+ 84 4.4 HB2 PRO 86 2.8 HB VAL 87 3.6 HA ASN 89 7.8 QG2 VAL 94 2.9 HA MET 97 3.9 HB3 MET 97 4.0 QD1 ILE 100 4.0 QG2 ILE 101 6.9 QD1 ILE 101 4.9 QB ALA 103 3.4 HB2 PRO 104 3.0 HG3 LYS+ 108 3.4 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 56 with multiple volume contributions : 22 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 63 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 : 56 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 Peaks: selected : 1112 with diagonal assignment : 106 without assignment possibility : 309 with one assignment possibility : 29 with multiple assignment possibilities : 668 with given assignment possibilities : 0 with unique volume contribution : 499 with multiple volume contributions : 198 eliminated by violation filter : 0 Peaks: selected : 1112 without assignment : 353 with assignment : 759 with unique assignment : 568 with multiple assignment : 191 with reference assignment : 494 with identical reference assignment : 369 with compatible reference assignment : 99 with incompatible reference assignment : 19 with additional reference assignment : 7 with additional assignment : 272 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.7 - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2410 of 4024 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.18E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3250 peaks, 268 of 4024 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.69E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1346 of 4024 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.84E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4024 peaks deleted. - candid: peaks select ** 3250 of 3250 peaks, 3250 of 3250 assignments selected. - candid: peaks select " ** list=1" 1897 of 3250 peaks, 2334 of 3906 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.43E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 780 upper limits added, 1/212 at lower/upper bound, average 4.93 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 780 upper limits, 1170 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 54 6.9% 4.00-4.99 A: 313 40.1% 5.00-5.99 A: 411 52.7% 6.00- A: 0 0.0% All: 780 100.0% - candid: peaks select " ** list=2" 241 of 3250 peaks, 263 of 3906 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 63 upper limits added, 0/0 at lower/upper bound, average 4.53 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 63 upper limits, 84 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 12.7% 4.00-4.99 A: 41 65.1% 5.00-5.99 A: 14 22.2% 6.00- A: 0 0.0% All: 63 100.0% - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1309 of 3906 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.77E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 600 upper limits added, 0/177 at lower/upper bound, average 5.06 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 600 upper limits, 786 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 19 3.2% 4.00-4.99 A: 205 34.2% 5.00-5.99 A: 376 62.7% 6.00- A: 0 0.0% All: 600 100.0% - candid: distance delete 786 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 780 upper limits, 1170 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 63 upper limits, 84 assignments. - candid: distance unique 77 duplicate distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 600 upper limits, 786 assignments. - candid: distance unique 167 duplicate distance constraints deleted. - candid: distance multiple 465 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 734 upper limits, 1140 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 29 4.0% 4.00-4.99 A: 264 36.0% 5.00-5.99 A: 440 59.9% 6.00- A: 0 0.0% All: 734 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 734 upper limits, 1140 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 37 s, f = 33.5492. Structure annealed in 36 s, f = 49.3214. Structure annealed in 35 s, f = 31.6369. Structure annealed in 35 s, f = 106.861. Structure annealed in 36 s, f = 24.0953. Structure annealed in 35 s, f = 18.5199. Structure annealed in 35 s, f = 45.2246. Structure annealed in 37 s, f = 26.8015. Structure annealed in 35 s, f = 26.8051. Structure annealed in 36 s, f = 60.0092. Structure annealed in 35 s, f = 27.2422. Structure annealed in 36 s, f = 39.2391. Structure annealed in 35 s, f = 23.0909. Structure annealed in 35 s, f = 55.1065. Structure annealed in 35 s, f = 69.3488. Structure annealed in 37 s, f = 74.8237. Structure annealed in 35 s, f = 52.3028. Structure annealed in 35 s, f = 21.4773. Structure annealed in 35 s, f = 20.0779. Structure annealed in 37 s, f = 27.0231. Structure annealed in 35 s, f = 71.8387. Structure annealed in 35 s, f = 37.4855. Structure annealed in 35 s, f = 18.8918. Structure annealed in 35 s, f = 20.7759. Structure annealed in 35 s, f = 24.3641. Structure annealed in 35 s, f = 136.635. Structure annealed in 35 s, f = 29.4851. Structure annealed in 36 s, f = 21.9267. Structure annealed in 35 s, f = 23.7955. Structure annealed in 35 s, f = 21.2281. Structure annealed in 35 s, f = 24.0544. Structure annealed in 36 s, f = 23.1837. Structure annealed in 35 s, f = 46.5322. Structure annealed in 35 s, f = 72.7514. Structure annealed in 35 s, f = 38.8917. Structure annealed in 36 s, f = 29.5257. Structure annealed in 36 s, f = 30.0218. Structure annealed in 35 s, f = 76.3252. Structure annealed in 35 s, f = 22.9504. Structure annealed in 36 s, f = 21.0768. Structure annealed in 35 s, f = 20.3492. Structure annealed in 35 s, f = 20.8411. Structure annealed in 35 s, f = 27.0077. Structure annealed in 37 s, f = 41.6178. Structure annealed in 35 s, f = 20.3242. Structure annealed in 35 s, f = 28.0095. Structure annealed in 34 s, f = 28.3205. Structure annealed in 36 s, f = 27.5599. Structure annealed in 34 s, f = 25.7616. Structure annealed in 35 s, f = 75.9952. Structure annealed in 36 s, f = 50.3114. Structure annealed in 38 s, f = 24.5863. Structure annealed in 35 s, f = 62.1419. Structure annealed in 35 s, f = 57.1909. Structure annealed in 35 s, f = 17.4531. Structure annealed in 36 s, f = 76.7963. Structure annealed in 35 s, f = 68.7350. Structure annealed in 35 s, f = 106.283. Structure annealed in 36 s, f = 46.5083. Structure annealed in 36 s, f = 21.6131. Structure annealed in 35 s, f = 45.7304. Structure annealed in 35 s, f = 22.3520. Structure annealed in 35 s, f = 36.8705. Structure annealed in 35 s, f = 23.9043. Structure annealed in 35 s, f = 26.1513. Structure annealed in 34 s, f = 21.5100. Structure annealed in 35 s, f = 23.9163. Structure annealed in 36 s, f = 46.8174. Structure annealed in 35 s, f = 29.4327. Structure annealed in 34 s, f = 19.3160. Structure annealed in 35 s, f = 20.6330. Structure annealed in 36 s, f = 29.2644. Structure annealed in 36 s, f = 81.5893. Structure annealed in 36 s, f = 87.9836. Structure annealed in 35 s, f = 82.6815. Structure annealed in 36 s, f = 17.7769. Structure annealed in 35 s, f = 50.4693. Structure annealed in 35 s, f = 20.9052. Structure annealed in 35 s, f = 18.0115. Structure annealed in 36 s, f = 19.8577. Structure annealed in 34 s, f = 19.4778. Structure annealed in 35 s, f = 21.5373. Structure annealed in 36 s, f = 63.5219. Structure annealed in 37 s, f = 49.8542. Structure annealed in 35 s, f = 20.9645. Structure annealed in 36 s, f = 80.2185. Structure annealed in 35 s, f = 73.3324. Structure annealed in 37 s, f = 97.3104. Structure annealed in 35 s, f = 19.5465. Structure annealed in 36 s, f = 104.677. Structure annealed in 36 s, f = 42.1070. Structure annealed in 35 s, f = 20.4390. Structure annealed in 36 s, f = 69.1563. Structure annealed in 35 s, f = 88.5193. Structure annealed in 35 s, f = 37.9327. Structure annealed in 36 s, f = 63.5082. Structure annealed in 35 s, f = 37.0940. Structure annealed in 34 s, f = 18.7726. Structure annealed in 35 s, f = 24.1281. Structure annealed in 36 s, f = 38.7613. 100 structures finished in 905 s (9 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 17.45 44 16.4 1.36 10 11.2 0.38 18 315.6 23.38 2 17.78 51 18.1 1.19 15 13.9 0.46 22 358.0 22.25 3 18.01 41 15.7 1.29 10 12.7 0.56 16 310.5 21.05 4 18.52 43 17.9 1.30 11 14.7 0.45 19 320.0 24.31 5 18.77 43 17.3 1.42 10 13.3 0.37 21 339.2 23.03 6 18.89 40 16.2 1.50 7 14.1 0.54 18 345.0 25.83 7 19.32 52 19.9 0.99 8 14.1 0.30 21 354.2 23.78 8 19.48 51 19.0 1.23 13 17.2 0.50 24 354.5 22.52 9 19.55 54 20.4 1.21 11 13.9 0.41 21 322.5 22.79 10 19.86 47 17.3 1.25 14 17.8 0.48 18 327.8 24.91 11 20.08 53 20.1 1.03 16 15.9 0.61 25 341.6 22.52 12 20.32 42 18.9 1.40 11 14.3 0.45 21 329.4 25.27 13 20.35 48 18.5 1.41 16 17.0 0.52 25 378.9 20.77 14 20.44 64 22.3 0.96 15 19.5 0.41 22 337.6 24.65 15 20.63 48 17.5 1.29 17 14.9 0.52 20 336.6 22.44 16 20.77 46 18.5 1.28 17 17.3 0.40 19 352.5 20.90 17 20.84 52 18.1 1.37 15 17.6 0.64 21 334.5 22.91 18 20.91 48 18.9 1.57 14 15.8 0.49 22 353.0 24.40 19 20.96 46 17.3 1.38 10 16.1 0.59 18 330.1 23.29 20 21.08 67 20.8 1.35 17 18.4 0.50 23 351.1 29.91 Ave 19.70 49 18.5 1.29 13 15.5 0.48 21 339.6 23.54 +/- 1.11 7 1.6 0.15 3 2.1 0.08 2 16.3 2.00 Min 17.45 40 15.7 0.96 7 11.2 0.30 16 310.5 20.77 Max 21.08 67 22.3 1.57 17 19.5 0.64 25 378.9 29.91 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, 99 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, 734 upper limits, 1140 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 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 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 269 not found in chemical shift list. *** WARNING: Assignment of peak 326 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 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 393 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 405 not found in chemical shift list. *** WARNING: Assignment of peak 406 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 465 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 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 551 not found in chemical shift list. *** WARNING: Assignment of peak 561 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 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 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 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. Peak list "n15no.peaks" read, 1112 peaks, 494 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 : 687 with one assignment possibility : 33 with multiple assignment possibilities : 1007 with given assignment possibilities : 0 with unique volume contribution : 1022 with multiple volume contributions : 0 eliminated by violation filter : 18 Peaks: selected : 1897 without assignment : 892 with assignment : 1005 with unique assignment : 1005 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 : 1005 Atoms with eliminated volume contribution > 2.5: HG2 GLN 16 2.8 HG LEU 17 2.8 QD1 LEU 17 3.8 QD2 LEU 23 5.3 QB ALA 33 3.7 HA LYS+ 44 4.2 HA ILE 48 4.7 HA1 GLY 58 5.0 HA PRO 59 2.9 HB VAL 62 2.7 QG2 VAL 62 3.1 HN LYS+ 66 3.7 QD1 ILE 68 3.6 HB3 SER 69 3.5 HA VAL 73 5.5 HG LEU 74 4.3 QD1 LEU 74 5.0 QD2 LEU 74 2.9 HG3 ARG+ 84 4.3 HB VAL 87 3.1 HA ASN 89 7.4 QG2 VAL 94 2.9 HA MET 97 5.5 HB3 MET 97 5.6 HB VAL 99 2.6 QD1 ILE 100 3.4 QG2 ILE 101 5.4 QD1 ILE 101 5.0 QB ALA 103 3.3 HG3 LYS+ 108 2.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 78 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 81 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 Peaks: selected : 1112 with diagonal assignment : 106 without assignment possibility : 309 with one assignment possibility : 29 with multiple assignment possibilities : 668 with given assignment possibilities : 0 with unique volume contribution : 695 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 1112 without assignment : 379 with assignment : 733 with unique assignment : 733 with multiple assignment : 0 with reference assignment : 494 with identical reference assignment : 429 with compatible reference assignment : 0 with incompatible reference assignment : 56 with additional reference assignment : 9 with additional assignment : 248 Atoms with eliminated volume contribution > 2.5: HN LYS+ 32 2.7 HN GLU- 45 4.0 HN LYS+ 66 2.6 HA ASN 89 3.9 HN VAL 94 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 1.20E+09 set for 1794 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 5.52E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1112 of 3250 peaks, 1112 of 3250 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.87E+08 set for 1794 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, 884 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.33E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 714 upper limits added, 1/176 at lower/upper bound, average 4.89 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 714 upper limits, 714 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 51 7.1% 4.00-4.99 A: 303 42.4% 5.00-5.99 A: 356 49.9% 6.00- A: 0 0.0% All: 714 100.0% - 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, 77 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.54E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 63 upper limits added, 0/10 at lower/upper bound, average 4.84 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 63 upper limits, 63 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 9.5% 4.00-4.99 A: 33 52.4% 5.00-5.99 A: 24 38.1% 6.00- A: 0 0.0% All: 63 100.0% - 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, 674 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1112 peaks, 494 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.10E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 568 upper limits added, 0/175 at lower/upper bound, average 5.09 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 568 upper limits, 568 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 15 2.6% 4.00-4.99 A: 187 32.9% 5.00-5.99 A: 366 64.4% 6.00- A: 0 0.0% All: 568 100.0% - candid: distance delete 568 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 714 upper limits, 714 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 63 upper limits, 63 assignments. - candid: distance unique 130 duplicate distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 568 upper limits, 568 assignments. - candid: distance unique 215 duplicate distance constraints deleted. - candid: distance multiple 415 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 585 upper limits, 585 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 23 3.9% 4.00-4.99 A: 213 36.4% 5.00-5.99 A: 347 59.3% 6.00- A: 0 0.0% All: 585 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 585 upper limits, 585 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 30 s, f = 15.4706. Structure annealed in 30 s, f = 14.4581. Structure annealed in 30 s, f = 31.4002. Structure annealed in 30 s, f = 32.3746. Structure annealed in 30 s, f = 17.6580. Structure annealed in 30 s, f = 13.0744. Structure annealed in 30 s, f = 15.5415. Structure annealed in 31 s, f = 74.3791. Structure annealed in 30 s, f = 15.2629. Structure annealed in 32 s, f = 108.451. Structure annealed in 30 s, f = 13.5126. Structure annealed in 31 s, f = 74.7516. Structure annealed in 30 s, f = 24.1341. Structure annealed in 31 s, f = 12.2865. Structure annealed in 31 s, f = 69.9659. Structure annealed in 31 s, f = 76.4011. Structure annealed in 30 s, f = 13.6579. Structure annealed in 30 s, f = 15.8135. Structure annealed in 30 s, f = 18.8247. Structure annealed in 30 s, f = 16.6595. Structure annealed in 30 s, f = 32.6999. Structure annealed in 31 s, f = 38.6890. Structure annealed in 30 s, f = 20.9930. Structure annealed in 30 s, f = 12.3817. Structure annealed in 31 s, f = 40.8119. Structure annealed in 32 s, f = 88.5285. Structure annealed in 31 s, f = 66.0205. Structure annealed in 31 s, f = 69.9257. Structure annealed in 30 s, f = 16.9999. Structure annealed in 31 s, f = 12.5703. Structure annealed in 30 s, f = 14.4054. Structure annealed in 30 s, f = 24.0755. Structure annealed in 30 s, f = 15.0769. Structure annealed in 30 s, f = 17.7573. Structure annealed in 30 s, f = 19.5264. Structure annealed in 31 s, f = 13.9523. Structure annealed in 30 s, f = 25.3969. Structure annealed in 30 s, f = 15.5501. Structure annealed in 30 s, f = 13.0923. Structure annealed in 31 s, f = 71.5114. Structure annealed in 30 s, f = 13.1741. Structure annealed in 30 s, f = 36.8995. Structure annealed in 31 s, f = 29.8674. Structure annealed in 30 s, f = 12.7152. Structure annealed in 31 s, f = 55.2714. Structure annealed in 31 s, f = 72.3329. Structure annealed in 30 s, f = 13.9991. Structure annealed in 31 s, f = 55.4698. Structure annealed in 30 s, f = 14.2036. Structure annealed in 30 s, f = 34.5371. Structure annealed in 30 s, f = 29.7665. Structure annealed in 30 s, f = 67.5145. Structure annealed in 30 s, f = 14.1434. Structure annealed in 30 s, f = 19.3057. Structure annealed in 30 s, f = 13.7996. Structure annealed in 31 s, f = 73.8114. Structure annealed in 31 s, f = 68.6851. Structure annealed in 30 s, f = 16.6860. Structure annealed in 30 s, f = 22.3996. Structure annealed in 31 s, f = 107.818. Structure annealed in 31 s, f = 73.0528. Structure annealed in 30 s, f = 27.2719. Structure annealed in 31 s, f = 25.8933. Structure annealed in 31 s, f = 13.6820. Structure annealed in 31 s, f = 71.3505. Structure annealed in 31 s, f = 72.8381. Structure annealed in 30 s, f = 14.6428. Structure annealed in 31 s, f = 32.9525. Structure annealed in 30 s, f = 26.7464. Structure annealed in 31 s, f = 29.3502. Structure annealed in 31 s, f = 41.9555. Structure annealed in 30 s, f = 13.2098. Structure annealed in 31 s, f = 12.6885. Structure annealed in 30 s, f = 16.5132. Structure annealed in 31 s, f = 22.3250. Structure annealed in 32 s, f = 71.8273. Structure annealed in 31 s, f = 70.1723. Structure annealed in 30 s, f = 13.6977. Structure annealed in 31 s, f = 23.8424. Structure annealed in 31 s, f = 64.0404. Structure annealed in 30 s, f = 24.3483. Structure annealed in 31 s, f = 23.4289. Structure annealed in 31 s, f = 15.1701. Structure annealed in 31 s, f = 45.1371. Structure annealed in 30 s, f = 13.1767. Structure annealed in 30 s, f = 82.4830. Structure annealed in 31 s, f = 67.0671. Structure annealed in 31 s, f = 15.9722. Structure annealed in 30 s, f = 19.9244. Structure annealed in 30 s, f = 20.9038. Structure annealed in 31 s, f = 23.9167. Structure annealed in 31 s, f = 82.9016. Structure annealed in 30 s, f = 38.2861. Structure annealed in 30 s, f = 13.8573. Structure annealed in 31 s, f = 54.0122. Structure annealed in 31 s, f = 22.9869. Structure annealed in 31 s, f = 30.8165. Structure annealed in 30 s, f = 13.1668. Structure annealed in 30 s, f = 16.2340. Structure annealed in 32 s, f = 81.5895. 100 structures finished in 772 s (7 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.29 28 10.6 0.82 10 9.8 0.34 20 283.4 23.45 2 12.38 27 10.4 0.75 8 11.4 0.44 20 295.4 22.21 3 12.57 32 11.2 0.81 5 10.3 0.51 19 282.6 21.87 4 12.69 32 11.5 0.79 7 11.5 0.39 19 305.6 23.68 5 12.72 41 12.5 0.86 5 9.6 0.48 18 295.0 24.76 6 13.07 38 12.7 1.00 10 11.5 0.40 18 265.9 21.97 7 13.09 31 11.8 0.77 6 10.7 0.41 20 281.7 23.55 8 13.17 32 12.4 1.21 5 10.2 0.42 17 265.2 21.09 9 13.17 32 12.6 0.94 8 10.4 0.45 21 287.6 20.31 10 13.18 28 11.4 0.79 9 10.9 0.43 21 306.5 24.04 11 13.21 36 13.2 0.73 6 11.8 0.43 17 289.1 23.11 12 13.51 31 11.6 0.87 8 10.6 0.46 15 263.5 22.86 13 13.66 26 12.1 1.00 11 12.1 0.36 18 284.7 21.86 14 13.68 35 12.5 0.77 9 12.8 0.47 19 289.4 20.51 15 13.70 32 12.8 0.91 10 12.3 0.39 16 289.2 22.25 16 13.80 33 12.1 0.83 9 11.8 0.37 23 315.7 21.78 17 13.86 37 11.8 0.89 10 11.7 0.45 22 326.8 20.31 18 13.95 43 14.6 1.09 5 9.9 0.42 19 282.3 23.45 19 14.00 34 12.4 0.81 14 14.7 0.34 19 301.6 22.16 20 14.14 33 12.8 0.80 11 11.5 0.51 22 329.4 21.28 Ave 13.29 33 12.1 0.87 8 11.3 0.42 19 292.0 22.32 +/- 0.54 4 0.9 0.12 2 1.2 0.05 2 17.8 1.24 Min 12.29 26 10.4 0.73 5 9.6 0.34 15 263.5 20.31 Max 14.14 43 14.6 1.21 14 14.7 0.51 23 329.4 24.76 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>