___________________________________________________________________ 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,n15no prot=at3g01050 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,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 : 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 ASP- 36 2.581 2.635 0.058 2 HA LYS+ 44 3.985 3.777 0.208 1 HN ILE 48 7.296 7.295 0.040 12 HA ILE 48 3.688 3.765 0.274 4 HA1 GLY 58 2.644 2.789 0.436 10 HA VAL 73 4.367 4.304 0.201 7 HG LEU 74 1.127 1.256 0.420 8 HB3 GLU- 75 2.094 2.033 0.078 2 HA ASN 89 4.056 4.493 0.846 14 9 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 30 1 -0.201 HA VAL 73 31 1 -0.216 HG LEU 74 34 1 0.101 HG LEU 74 46 1 0.246 HA ASN 89 61 1 0.707 HA ASN 89 84 1 0.058 HB3 ASP- 36 220 1 -0.193 HA VAL 73 228 1 -0.322 HA1 GLY 58 291 1 -0.063 HA VAL 73 296 1 -0.171 HA VAL 73 392 1 0.420 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.269 HG LEU 74 396 1 -0.306 HG LEU 74 411 1 -0.044 HB3 GLU- 75 492 1 0.234 HA ASN 89 493 1 0.621 HA ASN 89 497 1 0.750 HA ASN 89 507 1 -0.050 HA VAL 73 522 1 0.187 HA VAL 73 555 1 0.326 HA ASN 89 559 1 0.244 HG LEU 74 610 1 0.162 HA ASN 89 702 1 0.709 HA ASN 89 704 1 0.429 HA ASN 89 721 1 0.433 HA ASN 89 734 1 0.440 HA ASN 89 770 1 0.724 HA ASN 89 772 1 0.846 HA ASN 89 783 1 -0.208 HA LYS+ 44 839 1 0.049 HB3 ASP- 36 926 1 -0.040 HN ILE 48 927 1 0.274 HA ILE 48 942 1 0.236 HA1 GLY 58 946 1 -0.326 HA1 GLY 58 947 1 -0.040 HN ILE 48 953 1 -0.274 HA ILE 48 955 1 0.156 HA ILE 48 960 1 0.250 HA1 GLY 58 964 1 0.257 HA1 GLY 58 1061 1 -0.436 HA1 GLY 58 1062 1 0.138 HA1 GLY 58 1067 1 0.251 HA1 GLY 58 1107 1 0.046 HG LEU 74 1108 1 0.157 HG LEU 74 1114 1 0.152 HA1 GLY 58 1115 1 -0.420 HA1 GLY 58 1130 1 0.312 HA ASN 89 48 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 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3008 peaks set. - candid:loadlists: peaks select none 0 of 3008 peaks, 0 of 3008 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3008 peaks deleted. - candid:loadlists: peaks select "! *, *" 3008 of 3008 peaks, 3008 of 3008 assignments selected. - candid: peaks select " ** list=1" 1897 of 3008 peaks, 4512 of 7312 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.87E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 850 upper limits added, 11/0 at lower/upper bound, average 3.63 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 850 upper limits, 3418 assignments. - candid: caltab Distance constraints: -2.99 A: 114 13.4% 3.00-3.99 A: 528 62.1% 4.00-4.99 A: 205 24.1% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 850 100.0% - candid: peaks select " ** list=2" 1111 of 3008 peaks, 2800 of 7312 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 8.47E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 653 upper limits added, 1/4 at lower/upper bound, average 3.90 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 653 upper limits, 2330 assignments. - candid: caltab Distance constraints: -2.99 A: 20 3.1% 3.00-3.99 A: 374 57.3% 4.00-4.99 A: 246 37.7% 5.00-5.99 A: 13 2.0% 6.00- A: 0 0.0% All: 653 100.0% - candid: distance delete 2330 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 850 upper limits, 3418 assignments. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 653 upper limits, 2330 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 324 of 1457 distance constraints, 1433 of 5639 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 324 constraints: 0 unchanged, 324 combined, 0 deleted. - candid: distance select "*, *" 1457 of 1457 distance constraints, 7247 of 7247 assignments selected. - candid: distance multiple 323 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1134 upper limits, 6320 assignments. - candid: caltab Distance constraints: -2.99 A: 148 13.1% 3.00-3.99 A: 722 63.7% 4.00-4.99 A: 256 22.6% 5.00-5.99 A: 8 0.7% 6.00- A: 0 0.0% All: 1134 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, 1134 upper limits, 6320 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 = 585.198. Structure annealed in 78 s, f = 509.848. Structure annealed in 80 s, f = 582.944. Structure annealed in 117 s, f = 608.961. Structure annealed in 82 s, f = 592.341. Structure annealed in 81 s, f = 471.384. Structure annealed in 85 s, f = 595.537. Structure annealed in 104 s, f = 471.665. Structure annealed in 84 s, f = 527.386. Structure annealed in 84 s, f = 452.262. Structure annealed in 83 s, f = 545.957. Structure annealed in 100 s, f = 465.606. Structure annealed in 80 s, f = 392.706. Structure annealed in 84 s, f = 551.301. Structure annealed in 82 s, f = 507.626. Structure annealed in 81 s, f = 526.967. Structure annealed in 81 s, f = 440.071. Structure annealed in 97 s, f = 497.775. Structure annealed in 81 s, f = 440.726. Structure annealed in 80 s, f = 519.025. Structure annealed in 82 s, f = 417.493. Structure annealed in 81 s, f = 470.299. Structure annealed in 80 s, f = 578.064. Structure annealed in 81 s, f = 428.252. Structure annealed in 81 s, f = 431.018. Structure annealed in 83 s, f = 499.105. Structure annealed in 81 s, f = 491.163. Structure annealed in 84 s, f = 411.146. Structure annealed in 83 s, f = 442.388. Structure annealed in 83 s, f = 560.931. Structure annealed in 82 s, f = 486.149. Structure annealed in 85 s, f = 486.501. Structure annealed in 84 s, f = 482.216. Structure annealed in 83 s, f = 647.101. Structure annealed in 84 s, f = 424.273. Structure annealed in 86 s, f = 542.814. Structure annealed in 84 s, f = 480.347. Structure annealed in 84 s, f = 498.577. Structure annealed in 85 s, f = 427.612. Structure annealed in 82 s, f = 462.433. Structure annealed in 80 s, f = 448.794. Structure annealed in 81 s, f = 644.156. Structure annealed in 86 s, f = 479.891. Structure annealed in 80 s, f = 403.605. Structure annealed in 81 s, f = 500.279. Structure annealed in 80 s, f = 519.246. Structure annealed in 84 s, f = 475.645. Structure annealed in 83 s, f = 485.555. Structure annealed in 82 s, f = 484.011. Structure annealed in 82 s, f = 560.436. Structure annealed in 81 s, f = 491.841. Structure annealed in 81 s, f = 479.530. Structure annealed in 83 s, f = 543.969. Structure annealed in 83 s, f = 618.457. Structure annealed in 79 s, f = 422.087. Structure annealed in 82 s, f = 496.199. Structure annealed in 84 s, f = 403.530. Structure annealed in 82 s, f = 503.208. Structure annealed in 81 s, f = 431.258. Structure annealed in 83 s, f = 484.310. Structure annealed in 83 s, f = 523.559. Structure annealed in 80 s, f = 368.428. Structure annealed in 82 s, f = 587.058. Structure annealed in 81 s, f = 588.447. Structure annealed in 82 s, f = 477.361. Structure annealed in 82 s, f = 452.138. Structure annealed in 81 s, f = 445.687. Structure annealed in 82 s, f = 455.804. Structure annealed in 80 s, f = 438.646. Structure annealed in 83 s, f = 465.545. Structure annealed in 83 s, f = 453.614. Structure annealed in 83 s, f = 608.500. Structure annealed in 82 s, f = 521.995. Structure annealed in 82 s, f = 512.346. Structure annealed in 82 s, f = 537.273. Structure annealed in 81 s, f = 489.036. Structure annealed in 80 s, f = 481.741. Structure annealed in 81 s, f = 642.645. Structure annealed in 81 s, f = 563.328. Structure annealed in 80 s, f = 411.472. Structure annealed in 82 s, f = 488.349. Structure annealed in 82 s, f = 517.248. Structure annealed in 82 s, f = 600.548. Structure annealed in 80 s, f = 437.752. Structure annealed in 81 s, f = 511.031. Structure annealed in 80 s, f = 490.051. Structure annealed in 80 s, f = 477.110. Structure annealed in 81 s, f = 453.871. Structure annealed in 83 s, f = 462.232. Structure annealed in 82 s, f = 670.510. Structure annealed in 85 s, f = 563.492. Structure annealed in 80 s, f = 501.338. Structure annealed in 80 s, f = 422.718. Structure annealed in 86 s, f = 486.354. Structure annealed in 82 s, f = 528.134. Structure annealed in 82 s, f = 542.680. Structure annealed in 82 s, f = 584.017. Structure annealed in 83 s, f = 621.415. Structure annealed in 80 s, f = 503.278. Structure annealed in 79 s, f = 436.576. 100 structures finished in 2117 s (21 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 1 368.43 27 249.2 2.72 265 138.9 0.78 71 1278.2 61.84 2 392.71 26 248.6 2.64 286 155.6 0.80 67 1487.0 76.27 3 403.53 24 249.4 3.02 262 144.8 0.93 67 1558.3 80.12 4 403.60 20 244.7 3.58 281 148.5 1.00 62 1466.9 72.63 5 411.15 33 266.0 2.64 266 146.1 0.94 67 1306.1 61.42 6 411.44 27 234.9 2.90 248 141.9 0.81 69 1652.3 78.04 7 417.49 26 235.7 3.04 321 171.8 1.24 62 1526.4 69.25 8 422.09 26 251.9 2.40 282 152.2 1.07 74 1578.3 56.87 9 422.72 26 230.2 3.11 309 167.9 0.97 66 1586.6 85.18 10 424.27 28 255.6 2.71 280 158.1 0.96 69 1640.7 72.14 11 427.61 29 258.9 3.31 295 161.5 0.93 58 1466.7 58.87 12 428.25 29 249.4 2.80 263 149.5 0.96 72 1723.1 64.62 13 431.00 29 264.7 3.14 266 146.1 0.91 68 1560.2 68.40 14 431.26 36 251.9 2.47 259 131.2 0.71 73 1730.9101.26 15 436.58 22 234.3 2.64 268 149.6 1.04 73 1975.0133.80 16 437.75 29 253.8 2.76 295 167.1 0.97 67 1504.4 60.17 17 438.65 25 257.9 2.49 309 172.3 1.13 72 1641.7 65.92 18 440.07 32 256.3 2.41 298 161.0 0.89 64 1591.0 78.44 19 440.73 30 255.7 4.16 269 148.7 1.16 70 1469.7 71.16 20 442.39 38 267.1 3.45 289 156.2 0.91 65 1320.8 73.28 Ave 421.59 28 250.8 2.92 281 153.4 0.95 68 1553.2 74.48 +/- 18.34 4 10.3 0.44 19 10.8 0.13 4 156.0 16.97 Min 368.43 20 230.2 2.40 248 131.2 0.71 58 1278.2 56.87 Max 442.39 38 267.1 4.16 321 172.3 1.24 74 1975.0133.80 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, 1134 upper limits, 6320 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 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3008 peaks set. - candid:loadlists: peaks select none 0 of 3008 peaks, 0 of 3008 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3008 peaks deleted. - candid:loadlists: peaks select "! *, *" 3008 of 3008 peaks, 3008 of 3008 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 : 815 with assignment : 1082 with unique assignment : 302 with multiple assignment : 780 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 : 1082 Atoms with eliminated volume contribution > 2.5: QB ALA 33 4.0 HA LYS+ 44 3.2 HA1 GLY 58 5.2 HA PRO 59 2.7 HB VAL 62 3.0 QG2 VAL 62 3.5 HB3 LYS+ 63 3.0 HN LYS+ 66 2.6 HB3 SER 69 3.0 HA VAL 73 3.2 HG LEU 74 5.1 QD1 LEU 74 3.0 HG3 ARG+ 84 3.7 HB VAL 87 3.0 HA ASN 89 5.9 QG2 VAL 94 3.0 HB VAL 99 3.4 QD1 ILE 100 5.0 QG2 ILE 101 7.0 QD1 ILE 101 4.9 HG3 LYS+ 108 3.8 Peaks: selected : 1111 with diagonal assignment : 106 without assignment possibility : 310 with one assignment possibility : 29 with multiple assignment possibilities : 666 with given assignment possibilities : 0 with unique volume contribution : 164 with multiple volume contributions : 531 eliminated by violation filter : 0 Peaks: selected : 1111 without assignment : 346 with assignment : 765 with unique assignment : 255 with multiple assignment : 510 with reference assignment : 662 with identical reference assignment : 245 with compatible reference assignment : 415 with incompatible reference assignment : 0 with additional reference assignment : 2 with additional assignment : 105 Atoms with eliminated volume contribution > 2.5: HN HIS+ 14 3.0 HN SER 77 2.5 HA ASN 89 3.7 - candid: peaks select " ** list=1" 1897 of 3008 peaks, 4793 of 7393 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.98E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 1111 of 3008 peaks, 2600 of 7393 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.77E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 7393 peaks deleted. - candid: peaks select ** 3008 of 3008 peaks, 3008 of 3008 assignments selected. - candid: peaks select " ** list=1" 1897 of 3008 peaks, 4555 of 6990 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.15E+08 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 884 upper limits added, 2/612 at lower/upper bound, average 5.31 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 884 upper limits, 3495 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 8 0.9% 4.00-4.99 A: 130 14.7% 5.00-5.99 A: 741 83.8% 6.00- A: 0 0.0% All: 884 100.0% - candid: peaks select " ** list=2" 1111 of 3008 peaks, 2435 of 6990 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.88E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 635 upper limits added, 0/20 at lower/upper bound, average 4.44 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 635 upper limits, 1947 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 105 16.5% 4.00-4.99 A: 434 68.3% 5.00-5.99 A: 91 14.3% 6.00- A: 0 0.0% All: 635 100.0% - candid: distance delete 1947 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 884 upper limits, 3495 assignments. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 635 upper limits, 1947 assignments. - candid: distance unique 83 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 274 of 1436 distance constraints, 1308 of 5271 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 274 constraints: 2 unchanged, 272 combined, 0 deleted. - candid: distance select "*, *" 1436 of 1436 distance constraints, 6553 of 6553 assignments selected. - candid: distance multiple 498 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 938 upper limits, 5290 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.5% 3.00-3.99 A: 82 8.7% 4.00-4.99 A: 518 55.2% 5.00-5.99 A: 333 35.5% 6.00- A: 0 0.0% All: 938 100.0% - 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, 938 upper limits, 5290 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 60 s, f = 66.7877. Structure annealed in 60 s, f = 88.1959. Structure annealed in 60 s, f = 72.2303. Structure annealed in 61 s, f = 134.784. Structure annealed in 59 s, f = 84.0686. Structure annealed in 61 s, f = 88.1565. Structure annealed in 60 s, f = 112.750. Structure annealed in 62 s, f = 96.6421. Structure annealed in 59 s, f = 77.9277. Structure annealed in 62 s, f = 101.767. Structure annealed in 61 s, f = 96.4092. Structure annealed in 60 s, f = 101.319. Structure annealed in 59 s, f = 76.9729. Structure annealed in 60 s, f = 73.0113. Structure annealed in 60 s, f = 79.7374. Structure annealed in 61 s, f = 132.807. Structure annealed in 60 s, f = 73.4461. Structure annealed in 60 s, f = 73.8093. Structure annealed in 60 s, f = 68.5159. Structure annealed in 60 s, f = 98.1637. Structure annealed in 61 s, f = 87.7355. Structure annealed in 61 s, f = 81.8826. Structure annealed in 60 s, f = 60.7641. Structure annealed in 60 s, f = 77.5472. Structure annealed in 59 s, f = 78.8042. Structure annealed in 59 s, f = 85.2235. Structure annealed in 61 s, f = 78.2722. Structure annealed in 61 s, f = 100.006. Structure annealed in 61 s, f = 75.0978. Structure annealed in 60 s, f = 67.8924. Structure annealed in 61 s, f = 74.8089. Structure annealed in 60 s, f = 97.5805. Structure annealed in 61 s, f = 86.2909. Structure annealed in 60 s, f = 72.9684. Structure annealed in 60 s, f = 72.6049. Structure annealed in 59 s, f = 90.1760. Structure annealed in 60 s, f = 83.9897. Structure annealed in 60 s, f = 96.0688. Structure annealed in 60 s, f = 72.9110. Structure annealed in 60 s, f = 88.1498. Structure annealed in 60 s, f = 105.589. Structure annealed in 61 s, f = 95.2699. Structure annealed in 60 s, f = 68.9529. Structure annealed in 61 s, f = 115.824. Structure annealed in 62 s, f = 97.6733. Structure annealed in 59 s, f = 73.9982. Structure annealed in 61 s, f = 85.9172. Structure annealed in 62 s, f = 57.8812. Structure annealed in 61 s, f = 89.7293. Structure annealed in 60 s, f = 85.8542. Structure annealed in 61 s, f = 104.472. Structure annealed in 60 s, f = 79.6185. Structure annealed in 61 s, f = 114.177. Structure annealed in 61 s, f = 96.6863. Structure annealed in 61 s, f = 88.6016. Structure annealed in 60 s, f = 94.1761. Structure annealed in 62 s, f = 77.6565. Structure annealed in 60 s, f = 115.408. Structure annealed in 60 s, f = 97.2125. Structure annealed in 61 s, f = 61.0965. Structure annealed in 60 s, f = 65.0523. Structure annealed in 61 s, f = 74.4775. Structure annealed in 61 s, f = 106.522. Structure annealed in 60 s, f = 91.7473. Structure annealed in 61 s, f = 78.9531. Structure annealed in 61 s, f = 82.1052. Structure annealed in 61 s, f = 94.3283. Structure annealed in 61 s, f = 80.5789. Structure annealed in 61 s, f = 63.3395. Structure annealed in 61 s, f = 62.7112. Structure annealed in 60 s, f = 90.0298. Structure annealed in 61 s, f = 106.700. Structure annealed in 60 s, f = 75.8078. Structure annealed in 60 s, f = 85.6949. Structure annealed in 61 s, f = 113.758. Structure annealed in 60 s, f = 77.5181. Structure annealed in 61 s, f = 144.320. Structure annealed in 60 s, f = 69.9702. Structure annealed in 60 s, f = 87.2046. Structure annealed in 60 s, f = 68.5651. Structure annealed in 59 s, f = 90.6284. Structure annealed in 61 s, f = 98.5396. Structure annealed in 61 s, f = 87.5047. Structure annealed in 60 s, f = 70.8301. Structure annealed in 62 s, f = 95.2273. Structure annealed in 63 s, f = 149.029. Structure annealed in 61 s, f = 90.3677. Structure annealed in 60 s, f = 65.8001. Structure annealed in 61 s, f = 92.2385. Structure annealed in 61 s, f = 118.279. Structure annealed in 61 s, f = 115.431. Structure annealed in 60 s, f = 60.4571. Structure annealed in 60 s, f = 75.9754. Structure annealed in 61 s, f = 84.0436. Structure annealed in 61 s, f = 79.0416. Structure annealed in 61 s, f = 78.4901. Structure annealed in 60 s, f = 91.3399. Structure annealed in 59 s, f = 70.9022. Structure annealed in 61 s, f = 109.860. Structure annealed in 61 s, f = 72.1128. 100 structures finished in 1516 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 57.88 6 51.3 1.38 47 44.4 0.43 49 645.6 40.15 2 60.04 8 50.6 1.60 40 41.6 0.51 50 718.5 41.67 3 60.76 7 56.2 1.78 34 36.4 0.55 42 670.2 33.68 4 61.76 9 50.6 1.34 37 36.6 0.51 45 745.9 41.71 5 62.71 5 51.1 1.79 48 40.1 0.51 48 766.6 41.76 6 63.34 10 56.1 1.72 43 39.0 0.53 44 707.2 42.49 7 65.05 4 51.9 1.36 54 43.1 0.51 47 808.6 37.47 8 65.80 12 54.7 1.45 45 40.1 0.66 49 727.9 42.35 9 66.79 6 53.8 1.90 43 42.4 0.68 50 767.3 49.97 10 67.89 4 57.2 1.29 54 50.2 0.67 50 775.2 39.63 11 68.52 9 57.8 1.72 44 41.4 0.55 47 750.8 43.56 12 68.57 5 58.5 1.65 52 42.4 0.77 46 724.3 45.51 13 68.95 5 52.8 1.66 62 49.5 0.56 52 834.7 39.44 14 69.97 10 57.9 1.22 63 49.7 0.58 51 748.6 37.77 15 70.83 6 60.2 1.47 53 46.8 0.48 60 831.2 40.68 16 70.90 9 57.4 1.21 59 48.0 0.65 46 771.6 46.04 17 72.11 10 58.9 1.48 54 48.7 0.58 49 746.4 45.04 18 72.23 8 55.4 1.36 63 49.6 0.64 51 801.2 47.86 19 72.61 11 54.3 1.52 61 47.8 0.50 59 829.3 40.93 20 72.91 5 51.7 1.78 55 47.5 0.61 50 821.9 67.95 Ave 66.98 7 54.9 1.53 51 44.3 0.57 49 759.7 43.28 +/- 4.49 2 3.0 0.20 9 4.4 0.08 4 51.2 6.73 Min 57.88 4 50.6 1.21 34 36.4 0.43 42 645.6 33.68 Max 72.91 12 60.2 1.90 63 50.2 0.77 60 834.7 67.95 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, 938 upper limits, 5290 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 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3008 peaks set. - candid:loadlists: peaks select none 0 of 3008 peaks, 0 of 3008 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3008 peaks deleted. - candid:loadlists: peaks select "! *, *" 3008 of 3008 peaks, 3008 of 3008 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 : 362 with multiple volume contributions : 678 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 835 with assignment : 1062 with unique assignment : 478 with multiple assignment : 584 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 : 1062 Atoms with eliminated volume contribution > 2.5: QE PHE 21 2.6 QD2 LEU 23 5.0 HA LYS+ 44 4.1 HB3 LYS+ 55 3.0 HA1 GLY 58 9.6 HA PRO 59 3.5 HB VAL 62 3.0 HN LYS+ 66 3.8 HB3 SER 69 4.0 HA VAL 73 3.4 HG LEU 74 6.6 HG3 ARG+ 84 4.4 HG3 PRO 86 2.6 HB VAL 87 3.0 HA ASN 89 7.9 QD1 ILE 100 4.0 QG2 ILE 101 7.0 QD1 ILE 101 6.0 HG3 LYS+ 108 3.5 Peaks: selected : 1111 with diagonal assignment : 106 without assignment possibility : 310 with one assignment possibility : 29 with multiple assignment possibilities : 666 with given assignment possibilities : 0 with unique volume contribution : 357 with multiple volume contributions : 338 eliminated by violation filter : 0 Peaks: selected : 1111 without assignment : 362 with assignment : 749 with unique assignment : 442 with multiple assignment : 307 with reference assignment : 662 with identical reference assignment : 418 with compatible reference assignment : 241 with incompatible reference assignment : 0 with additional reference assignment : 3 with additional assignment : 90 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN GLU- 45 2.8 HN LYS+ 66 3.0 HN SER 77 3.0 HA ASN 89 4.0 HN MET 97 3.0 - candid: peaks select " ** list=1" 1897 of 3008 peaks, 3142 of 4795 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.35E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1653 of 4795 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.78E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4795 peaks deleted. - candid: peaks select ** 3008 of 3008 peaks, 3008 of 3008 assignments selected. - candid: peaks select " ** list=1" 1897 of 3008 peaks, 2974 of 4548 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.34E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 842 upper limits added, 2/466 at lower/upper bound, average 5.21 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 842 upper limits, 1872 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 17 2.0% 4.00-4.99 A: 187 22.2% 5.00-5.99 A: 633 75.2% 6.00- A: 0 0.0% All: 842 100.0% - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1574 of 4548 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.01E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 614 upper limits added, 0/20 at lower/upper bound, average 4.48 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 614 upper limits, 1065 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 96 15.6% 4.00-4.99 A: 409 66.6% 5.00-5.99 A: 104 16.9% 6.00- A: 0 0.0% All: 614 100.0% - candid: distance delete 1065 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 842 upper limits, 1872 assignments. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 614 upper limits, 1065 assignments. - candid: distance unique 163 duplicate distance constraints deleted. - candid: distance multiple 448 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 845 upper limits, 2022 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 58 6.9% 4.00-4.99 A: 323 38.2% 5.00-5.99 A: 460 54.4% 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 cycle3.upl Distance constraint file "cycle3.upl" read, 845 upper limits, 2022 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 43 s, f = 121.645. Structure annealed in 42 s, f = 167.221. Structure annealed in 43 s, f = 161.388. Structure annealed in 42 s, f = 114.501. Structure annealed in 43 s, f = 187.279. Structure annealed in 42 s, f = 179.329. Structure annealed in 42 s, f = 168.712. Structure annealed in 42 s, f = 142.881. Structure annealed in 43 s, f = 189.802. Structure annealed in 42 s, f = 126.857. Structure annealed in 42 s, f = 130.328. Structure annealed in 42 s, f = 113.673. Structure annealed in 44 s, f = 173.012. Structure annealed in 43 s, f = 188.240. Structure annealed in 44 s, f = 114.295. Structure annealed in 42 s, f = 137.246. Structure annealed in 43 s, f = 165.686. Structure annealed in 42 s, f = 103.152. Structure annealed in 42 s, f = 143.561. Structure annealed in 43 s, f = 152.517. Structure annealed in 43 s, f = 125.645. Structure annealed in 43 s, f = 214.709. Structure annealed in 42 s, f = 143.092. Structure annealed in 44 s, f = 157.802. Structure annealed in 43 s, f = 143.595. Structure annealed in 43 s, f = 131.924. Structure annealed in 42 s, f = 108.119. Structure annealed in 42 s, f = 139.785. Structure annealed in 42 s, f = 192.136. Structure annealed in 43 s, f = 143.188. Structure annealed in 42 s, f = 123.455. Structure annealed in 43 s, f = 120.482. Structure annealed in 43 s, f = 151.047. Structure annealed in 42 s, f = 124.286. Structure annealed in 43 s, f = 146.801. Structure annealed in 43 s, f = 191.923. Structure annealed in 42 s, f = 146.241. Structure annealed in 42 s, f = 121.886. Structure annealed in 42 s, f = 129.326. Structure annealed in 42 s, f = 142.894. Structure annealed in 42 s, f = 133.215. Structure annealed in 42 s, f = 159.003. Structure annealed in 43 s, f = 141.562. Structure annealed in 43 s, f = 170.564. Structure annealed in 42 s, f = 149.671. Structure annealed in 42 s, f = 148.440. Structure annealed in 43 s, f = 168.743. Structure annealed in 42 s, f = 157.148. Structure annealed in 43 s, f = 123.787. Structure annealed in 42 s, f = 121.480. Structure annealed in 42 s, f = 140.913. Structure annealed in 43 s, f = 133.197. Structure annealed in 43 s, f = 149.376. Structure annealed in 42 s, f = 149.264. Structure annealed in 42 s, f = 154.435. Structure annealed in 43 s, f = 125.034. Structure annealed in 43 s, f = 193.567. Structure annealed in 43 s, f = 165.487. Structure annealed in 43 s, f = 132.815. Structure annealed in 42 s, f = 107.160. Structure annealed in 43 s, f = 163.891. Structure annealed in 42 s, f = 120.649. Structure annealed in 42 s, f = 134.061. Structure annealed in 43 s, f = 140.500. Structure annealed in 42 s, f = 114.885. Structure annealed in 42 s, f = 112.862. Structure annealed in 42 s, f = 144.744. Structure annealed in 42 s, f = 149.761. Structure annealed in 43 s, f = 199.196. Structure annealed in 43 s, f = 181.285. Structure annealed in 43 s, f = 201.240. Structure annealed in 43 s, f = 99.2673. Structure annealed in 43 s, f = 149.108. Structure annealed in 43 s, f = 128.282. Structure annealed in 43 s, f = 173.436. Structure annealed in 43 s, f = 125.622. Structure annealed in 43 s, f = 165.887. Structure annealed in 42 s, f = 132.919. Structure annealed in 42 s, f = 142.735. Structure annealed in 43 s, f = 152.431. Structure annealed in 42 s, f = 131.686. Structure annealed in 43 s, f = 170.145. Structure annealed in 43 s, f = 163.574. Structure annealed in 42 s, f = 124.678. Structure annealed in 42 s, f = 99.9002. Structure annealed in 42 s, f = 125.961. Structure annealed in 43 s, f = 182.577. Structure annealed in 42 s, f = 117.354. Structure annealed in 43 s, f = 209.517. Structure annealed in 42 s, f = 112.377. Structure annealed in 43 s, f = 112.120. Structure annealed in 42 s, f = 123.020. Structure annealed in 42 s, f = 136.064. Structure annealed in 42 s, f = 125.375. Structure annealed in 42 s, f = 151.741. Structure annealed in 42 s, f = 129.393. Structure annealed in 42 s, f = 129.188. Structure annealed in 42 s, f = 161.304. Structure annealed in 43 s, f = 127.702. Structure annealed in 42 s, f = 145.473. 100 structures finished in 1066 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 99.27 38 70.0 2.31 99 65.7 0.63 53 786.0 37.20 2 99.90 43 75.6 2.07 66 50.2 0.62 46 816.9 50.41 3 103.15 42 74.2 1.61 92 64.8 0.60 51 829.7 46.97 4 107.16 48 77.9 1.87 74 56.4 0.57 51 938.0 53.57 5 108.12 47 74.4 2.01 97 65.9 0.66 52 833.7 50.80 6 112.11 47 78.5 2.42 100 64.2 0.66 41 800.4 49.57 7 112.38 50 75.6 2.06 100 67.8 0.67 58 866.1 39.85 8 113.53 56 84.3 1.55 87 64.8 0.72 53 906.7 48.63 9 113.78 55 83.7 1.67 88 60.1 0.61 56 903.4 52.56 10 114.29 47 79.7 2.02 103 65.3 0.82 53 917.2 44.10 11 114.50 60 77.8 1.75 98 65.1 0.71 50 878.2 46.55 12 115.05 40 74.6 2.60 78 57.7 0.61 49 964.4 61.40 13 117.35 46 79.6 1.90 84 60.1 0.64 57 1064.3 51.43 14 120.48 45 77.6 1.98 100 70.5 0.79 52 985.7 50.73 15 120.65 48 81.1 2.28 108 66.7 0.60 51 950.4 41.04 16 121.48 45 76.7 1.88 106 67.4 0.56 56 943.3 56.58 17 121.65 59 80.9 2.08 112 66.8 0.67 57 989.9 63.95 18 121.89 46 79.8 1.90 114 73.4 0.94 59 949.5 45.38 19 123.02 55 79.2 1.63 105 71.8 0.63 47 962.8 69.54 20 123.46 48 82.3 2.35 104 70.8 0.72 51 920.3 44.25 Ave 114.16 48 78.2 2.00 96 64.8 0.67 52 910.4 50.23 +/- 7.30 6 3.4 0.28 12 5.5 0.09 4 70.1 7.85 Min 99.27 38 70.0 1.55 66 50.2 0.56 41 786.0 37.20 Max 123.46 60 84.3 2.60 114 73.4 0.94 59 1064.3 69.54 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, 845 upper limits, 2022 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 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3008 peaks set. - candid:loadlists: peaks select none 0 of 3008 peaks, 0 of 3008 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3008 peaks deleted. - candid:loadlists: peaks select "! *, *" 3008 of 3008 peaks, 3008 of 3008 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 : 389 with multiple volume contributions : 651 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 841 with assignment : 1056 with unique assignment : 490 with multiple assignment : 566 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 : 1056 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.0 QB ALA 33 3.1 HA LYS+ 44 5.2 HA ILE 48 2.9 HB3 LYS+ 55 4.0 HA1 GLY 58 9.2 HA PRO 59 2.6 HB VAL 62 3.0 HN LYS+ 66 4.0 HB3 SER 69 4.0 HA VAL 73 3.3 HG LEU 74 7.1 QD1 LEU 74 6.0 HG3 ARG+ 84 3.4 HB VAL 87 3.0 HA ASN 89 7.1 QG2 VAL 94 3.0 HB3 MET 97 2.5 HB VAL 99 2.6 QD1 ILE 100 5.0 QG2 ILE 101 7.5 QD1 ILE 101 6.0 QB ALA 103 3.5 HG3 LYS+ 108 3.2 Peaks: selected : 1111 with diagonal assignment : 106 without assignment possibility : 310 with one assignment possibility : 29 with multiple assignment possibilities : 666 with given assignment possibilities : 0 with unique volume contribution : 368 with multiple volume contributions : 327 eliminated by violation filter : 0 Peaks: selected : 1111 without assignment : 359 with assignment : 752 with unique assignment : 449 with multiple assignment : 303 with reference assignment : 662 with identical reference assignment : 418 with compatible reference assignment : 241 with incompatible reference assignment : 0 with additional reference assignment : 3 with additional assignment : 93 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HN GLU- 45 2.9 HN SER 69 3.0 HN SER 77 3.0 HA ASN 89 3.3 - candid: peaks select " ** list=1" 1897 of 3008 peaks, 2906 of 4511 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.01E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1605 of 4511 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.41E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4511 peaks deleted. - candid: peaks select ** 3008 of 3008 peaks, 3008 of 3008 assignments selected. - candid: peaks select " ** list=1" 1897 of 3008 peaks, 2719 of 4236 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.62E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 796 upper limits added, 2/168 at lower/upper bound, average 4.81 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 796 upper limits, 1571 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 81 10.2% 4.00-4.99 A: 349 43.8% 5.00-5.99 A: 362 45.5% 6.00- A: 0 0.0% All: 796 100.0% - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1517 of 4236 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.79E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 596 upper limits added, 0/14 at lower/upper bound, average 4.40 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 596 upper limits, 990 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 116 19.5% 4.00-4.99 A: 408 68.5% 5.00-5.99 A: 67 11.2% 6.00- A: 0 0.0% All: 596 100.0% - candid: distance delete 990 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 796 upper limits, 1571 assignments. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 596 upper limits, 990 assignments. - candid: distance unique 181 duplicate distance constraints deleted. - candid: distance multiple 425 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 786 upper limits, 1639 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 105 13.4% 4.00-4.99 A: 409 52.0% 5.00-5.99 A: 268 34.1% 6.00- A: 0 0.0% All: 786 100.0% - 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, 786 upper limits, 1639 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 39 s, f = 52.5175. Structure annealed in 39 s, f = 118.495. Structure annealed in 40 s, f = 97.2907. Structure annealed in 39 s, f = 91.3581. Structure annealed in 40 s, f = 124.136. Structure annealed in 39 s, f = 103.946. Structure annealed in 39 s, f = 106.731. Structure annealed in 40 s, f = 116.932. Structure annealed in 39 s, f = 107.398. Structure annealed in 40 s, f = 111.340. Structure annealed in 39 s, f = 123.349. Structure annealed in 39 s, f = 100.704. Structure annealed in 39 s, f = 62.3964. Structure annealed in 39 s, f = 121.749. Structure annealed in 39 s, f = 98.8651. Structure annealed in 39 s, f = 81.7587. Structure annealed in 40 s, f = 87.0177. Structure annealed in 39 s, f = 78.2323. Structure annealed in 39 s, f = 76.3548. Structure annealed in 40 s, f = 89.1437. Structure annealed in 39 s, f = 77.1385. Structure annealed in 40 s, f = 71.3328. Structure annealed in 39 s, f = 100.937. Structure annealed in 39 s, f = 98.3966. Structure annealed in 39 s, f = 87.1835. Structure annealed in 39 s, f = 92.0062. Structure annealed in 39 s, f = 100.236. Structure annealed in 40 s, f = 109.712. Structure annealed in 39 s, f = 89.7083. Structure annealed in 39 s, f = 89.8828. Structure annealed in 39 s, f = 51.7130. Structure annealed in 40 s, f = 134.847. Structure annealed in 38 s, f = 94.7813. Structure annealed in 39 s, f = 87.0030. Structure annealed in 39 s, f = 123.602. Structure annealed in 39 s, f = 81.9879. Structure annealed in 39 s, f = 96.8018. Structure annealed in 39 s, f = 65.5727. Structure annealed in 39 s, f = 102.247. Structure annealed in 39 s, f = 91.0883. Structure annealed in 39 s, f = 140.149. Structure annealed in 40 s, f = 172.844. Structure annealed in 39 s, f = 94.0491. Structure annealed in 39 s, f = 75.6195. Structure annealed in 39 s, f = 72.2249. Structure annealed in 39 s, f = 77.0174. Structure annealed in 39 s, f = 115.239. Structure annealed in 40 s, f = 109.433. Structure annealed in 39 s, f = 69.9294. Structure annealed in 39 s, f = 101.786. Structure annealed in 39 s, f = 59.3731. Structure annealed in 39 s, f = 98.4721. Structure annealed in 39 s, f = 112.313. Structure annealed in 39 s, f = 64.4438. Structure annealed in 39 s, f = 89.0494. Structure annealed in 40 s, f = 127.735. Structure annealed in 40 s, f = 75.6613. Structure annealed in 39 s, f = 96.8563. Structure annealed in 39 s, f = 103.382. Structure annealed in 39 s, f = 66.8045. Structure annealed in 39 s, f = 158.091. Structure annealed in 39 s, f = 65.0198. Structure annealed in 39 s, f = 81.6500. Structure annealed in 40 s, f = 103.464. Structure annealed in 39 s, f = 110.120. Structure annealed in 39 s, f = 95.3308. Structure annealed in 39 s, f = 89.8078. Structure annealed in 40 s, f = 76.6153. Structure annealed in 39 s, f = 80.8896. Structure annealed in 39 s, f = 110.624. Structure annealed in 40 s, f = 106.514. Structure annealed in 39 s, f = 94.6877. Structure annealed in 40 s, f = 126.508. Structure annealed in 39 s, f = 64.0540. Structure annealed in 39 s, f = 94.1403. Structure annealed in 40 s, f = 113.054. Structure annealed in 40 s, f = 105.170. Structure annealed in 39 s, f = 79.1903. Structure annealed in 39 s, f = 64.2168. Structure annealed in 40 s, f = 90.7122. Structure annealed in 39 s, f = 93.3556. Structure annealed in 39 s, f = 104.260. Structure annealed in 40 s, f = 113.722. Structure annealed in 39 s, f = 86.2914. Structure annealed in 39 s, f = 65.3390. Structure annealed in 39 s, f = 82.6093. Structure annealed in 39 s, f = 103.811. Structure annealed in 39 s, f = 85.0857. Structure annealed in 39 s, f = 95.4943. Structure annealed in 39 s, f = 103.225. Structure annealed in 39 s, f = 89.0115. Structure annealed in 39 s, f = 71.3985. Structure annealed in 39 s, f = 67.9319. Structure annealed in 39 s, f = 107.378. Structure annealed in 40 s, f = 109.485. Structure annealed in 39 s, f = 65.6303. Structure annealed in 39 s, f = 85.9972. Structure annealed in 39 s, f = 59.1844. Structure annealed in 39 s, f = 74.0446. Structure annealed in 39 s, f = 85.2970. 100 structures finished in 985 s (9 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 51.71 65 51.6 1.36 42 37.8 0.48 35 559.4 25.53 2 52.52 66 50.4 1.34 43 37.4 0.54 40 576.6 38.26 3 59.18 62 50.7 1.49 63 42.8 0.51 40 618.1 34.94 4 59.37 72 53.5 2.05 41 40.6 0.55 43 623.3 41.07 5 62.40 81 58.1 1.39 50 43.5 0.42 40 612.2 33.80 6 64.05 68 54.8 1.41 41 37.7 0.45 47 681.9 41.81 7 64.22 66 51.9 1.37 55 41.6 0.42 43 726.9 47.37 8 64.27 73 57.7 1.76 39 38.6 0.60 43 608.2 27.23 9 65.02 68 54.1 1.46 55 45.6 0.69 51 658.7 44.09 10 65.34 71 59.5 1.77 57 44.0 0.55 45 595.1 31.31 11 65.57 75 61.5 1.65 51 42.4 0.54 41 566.9 29.63 12 65.63 67 52.7 1.55 49 40.4 0.67 42 733.2 46.43 13 66.80 72 56.3 1.55 60 47.4 0.69 36 618.3 37.91 14 67.93 72 53.9 1.36 48 38.0 0.54 41 731.1 52.35 15 69.93 77 56.5 1.32 56 42.8 0.49 56 843.8 37.44 16 71.33 68 54.8 1.38 38 38.1 0.48 34 709.9 44.56 17 71.40 71 54.5 1.50 71 54.1 0.74 44 679.0 38.89 18 72.22 69 56.8 1.72 51 42.8 0.50 38 659.2 46.55 19 74.04 81 64.9 1.71 67 47.4 0.58 48 699.8 33.71 20 75.62 88 64.7 1.43 61 49.9 0.72 40 613.1 33.56 Ave 65.43 72 55.9 1.53 52 42.6 0.56 42 655.7 38.32 +/- 6.20 6 4.1 0.19 9 4.4 0.10 5 69.0 7.04 Min 51.71 62 50.4 1.32 38 37.4 0.42 34 559.4 25.53 Max 75.62 88 64.9 2.05 71 54.1 0.74 56 843.8 52.35 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, 786 upper limits, 1639 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 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3008 peaks set. - candid:loadlists: peaks select none 0 of 3008 peaks, 0 of 3008 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3008 peaks deleted. - candid:loadlists: peaks select "! *, *" 3008 of 3008 peaks, 3008 of 3008 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 : 471 with multiple volume contributions : 569 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 849 with assignment : 1048 with unique assignment : 560 with multiple assignment : 488 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 : 1048 Atoms with eliminated volume contribution > 2.5: HG LEU 17 3.0 QD2 LEU 23 5.0 QD1 ILE 29 2.7 QB ALA 33 3.5 HA LYS+ 44 3.3 HA ILE 48 3.3 QG2 ILE 48 2.6 HA1 GLY 58 8.4 HA PRO 59 2.7 HB VAL 62 3.0 HN LYS+ 66 3.0 HB3 SER 69 3.9 HG LEU 74 5.3 QD1 LEU 74 5.0 HB VAL 80 3.1 QE TYR 83 2.5 HG3 ARG+ 84 3.7 HB VAL 87 3.0 HB2 SER 88 2.8 HA ASN 89 8.0 QG2 VAL 94 3.0 QD1 ILE 100 5.0 QG2 ILE 101 7.4 QD1 ILE 101 5.0 QB ALA 103 4.1 HB2 PRO 104 3.5 HG3 LYS+ 108 3.2 Peaks: selected : 1111 with diagonal assignment : 106 without assignment possibility : 310 with one assignment possibility : 29 with multiple assignment possibilities : 666 with given assignment possibilities : 0 with unique volume contribution : 426 with multiple volume contributions : 269 eliminated by violation filter : 0 Peaks: selected : 1111 without assignment : 358 with assignment : 753 with unique assignment : 506 with multiple assignment : 247 with reference assignment : 662 with identical reference assignment : 465 with compatible reference assignment : 190 with incompatible reference assignment : 4 with additional reference assignment : 3 with additional assignment : 94 Atoms with eliminated volume contribution > 2.5: HN ALA 11 2.9 HN HIS+ 14 3.0 HN SER 69 3.0 HN SER 77 3.0 HA ASN 89 3.8 HN MET 97 2.6 - candid: peaks select " ** list=1" 1897 of 3008 peaks, 2656 of 4101 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.47E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1445 of 4101 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.31E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4101 peaks deleted. - candid: peaks select ** 3008 of 3008 peaks, 3008 of 3008 assignments selected. - candid: peaks select " ** list=1" 1897 of 3008 peaks, 2487 of 3857 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.86E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 776 upper limits added, 2/179 at lower/upper bound, average 4.85 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 776 upper limits, 1319 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 66 8.5% 4.00-4.99 A: 338 43.6% 5.00-5.99 A: 368 47.4% 6.00- A: 0 0.0% All: 776 100.0% - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1370 of 3857 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.17E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 593 upper limits added, 0/21 at lower/upper bound, average 4.53 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 593 upper limits, 840 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 79 13.3% 4.00-4.99 A: 398 67.1% 5.00-5.99 A: 111 18.7% 6.00- A: 0 0.0% All: 593 100.0% - candid: distance delete 840 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 776 upper limits, 1319 assignments. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 593 upper limits, 840 assignments. - candid: distance unique 198 duplicate distance constraints deleted. - candid: distance multiple 440 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 731 upper limits, 1271 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 67 9.2% 4.00-4.99 A: 375 51.3% 5.00-5.99 A: 285 39.0% 6.00- A: 0 0.0% All: 731 100.0% - 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, 731 upper limits, 1271 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 36 s, f = 77.5625. Structure annealed in 36 s, f = 65.1679. Structure annealed in 36 s, f = 72.1671. Structure annealed in 36 s, f = 56.2032. Structure annealed in 36 s, f = 61.7763. Structure annealed in 36 s, f = 51.9307. Structure annealed in 36 s, f = 57.3360. Structure annealed in 37 s, f = 92.5903. Structure annealed in 37 s, f = 82.0715. Structure annealed in 36 s, f = 52.8214. Structure annealed in 36 s, f = 71.9704. Structure annealed in 36 s, f = 49.2294. Structure annealed in 36 s, f = 71.6231. Structure annealed in 36 s, f = 68.7272. Structure annealed in 36 s, f = 55.5925. Structure annealed in 36 s, f = 92.0568. Structure annealed in 36 s, f = 50.2372. Structure annealed in 36 s, f = 55.5219. Structure annealed in 36 s, f = 64.8767. Structure annealed in 36 s, f = 66.9929. Structure annealed in 37 s, f = 81.2555. Structure annealed in 36 s, f = 56.3255. Structure annealed in 37 s, f = 92.0119. Structure annealed in 36 s, f = 57.9605. Structure annealed in 36 s, f = 41.1209. Structure annealed in 36 s, f = 52.0631. Structure annealed in 36 s, f = 61.2353. Structure annealed in 36 s, f = 51.6814. Structure annealed in 36 s, f = 102.043. Structure annealed in 36 s, f = 41.2343. Structure annealed in 37 s, f = 70.0461. Structure annealed in 36 s, f = 55.2007. Structure annealed in 36 s, f = 69.2427. Structure annealed in 36 s, f = 57.8496. Structure annealed in 36 s, f = 54.9223. Structure annealed in 36 s, f = 66.4525. Structure annealed in 37 s, f = 74.3671. Structure annealed in 36 s, f = 59.4982. Structure annealed in 36 s, f = 77.7185. Structure annealed in 36 s, f = 71.4088. Structure annealed in 36 s, f = 128.166. Structure annealed in 36 s, f = 83.1057. Structure annealed in 37 s, f = 53.0477. Structure annealed in 36 s, f = 68.9707. Structure annealed in 36 s, f = 64.8043. Structure annealed in 36 s, f = 61.5597. Structure annealed in 36 s, f = 91.3481. Structure annealed in 36 s, f = 61.3488. Structure annealed in 37 s, f = 93.9279. Structure annealed in 36 s, f = 93.4649. Structure annealed in 36 s, f = 72.1055. Structure annealed in 36 s, f = 42.9908. Structure annealed in 37 s, f = 108.492. Structure annealed in 37 s, f = 69.8780. Structure annealed in 36 s, f = 71.2151. Structure annealed in 36 s, f = 67.2931. Structure annealed in 36 s, f = 49.3020. Structure annealed in 36 s, f = 53.3784. Structure annealed in 36 s, f = 64.4028. Structure annealed in 36 s, f = 80.4321. Structure annealed in 36 s, f = 57.2375. Structure annealed in 37 s, f = 99.9631. Structure annealed in 36 s, f = 112.042. Structure annealed in 36 s, f = 56.8960. Structure annealed in 36 s, f = 67.3170. Structure annealed in 36 s, f = 50.6927. Structure annealed in 36 s, f = 55.0879. Structure annealed in 36 s, f = 72.4898. Structure annealed in 36 s, f = 98.3151. Structure annealed in 36 s, f = 56.2815. Structure annealed in 36 s, f = 81.9705. Structure annealed in 36 s, f = 87.6233. Structure annealed in 36 s, f = 52.2508. Structure annealed in 37 s, f = 81.2807. Structure annealed in 36 s, f = 59.0796. Structure annealed in 36 s, f = 96.6595. Structure annealed in 36 s, f = 61.0699. Structure annealed in 36 s, f = 69.4688. Structure annealed in 36 s, f = 70.4559. Structure annealed in 36 s, f = 107.540. Structure annealed in 36 s, f = 85.8081. Structure annealed in 36 s, f = 52.5225. Structure annealed in 36 s, f = 95.6809. Structure annealed in 36 s, f = 67.4992. Structure annealed in 37 s, f = 76.7029. Structure annealed in 36 s, f = 89.2663. Structure annealed in 36 s, f = 54.1111. Structure annealed in 36 s, f = 90.6404. Structure annealed in 36 s, f = 113.369. Structure annealed in 36 s, f = 46.9409. Structure annealed in 36 s, f = 66.0873. Structure annealed in 36 s, f = 87.7698. Structure annealed in 36 s, f = 84.0467. Structure annealed in 36 s, f = 90.2735. Structure annealed in 36 s, f = 41.2011. Structure annealed in 36 s, f = 90.7881. Structure annealed in 36 s, f = 48.8934. Structure annealed in 35 s, f = 37.3425. Structure annealed in 36 s, f = 63.8146. Structure annealed in 36 s, f = 74.5520. 100 structures finished in 905 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 37.34 96 37.9 1.22 28 30.3 0.39 30 469.3 37.76 2 41.12 98 37.3 1.56 23 29.4 0.50 36 549.2 28.95 3 41.20 110 38.4 1.40 30 30.8 0.41 40 587.7 32.58 4 41.23 99 42.0 1.45 29 29.5 0.52 32 496.2 30.79 5 42.99 100 38.4 1.24 40 30.8 0.53 28 534.9 36.89 6 46.94 116 45.6 1.23 32 34.0 0.48 34 547.1 37.85 7 48.89 105 41.8 1.61 30 31.1 0.42 39 659.8 33.93 8 49.23 111 48.2 1.41 40 37.7 0.69 35 456.5 23.08 9 49.30 98 38.9 1.32 33 32.8 0.64 36 623.7 47.15 10 50.24 104 42.9 1.10 33 34.0 0.49 37 637.8 51.88 11 50.69 111 43.5 1.53 48 38.1 0.64 37 585.2 33.14 12 51.68 98 45.7 1.76 49 37.2 0.64 27 413.3 27.99 13 51.93 108 48.2 1.66 48 38.4 0.53 30 534.9 31.73 14 52.06 100 40.9 2.11 48 39.1 0.76 32 576.3 40.01 15 52.25 126 50.7 1.54 41 40.1 0.44 41 595.4 34.83 16 52.52 97 39.4 1.61 42 34.4 0.58 42 675.2 47.00 17 52.82 114 42.1 1.42 40 40.2 0.50 45 741.7 34.97 18 53.05 122 47.6 1.38 39 37.0 0.63 42 602.0 34.68 19 53.50 109 45.3 1.36 50 41.2 0.70 41 601.5 29.72 20 54.11 94 43.9 1.43 39 34.5 0.60 41 607.2 52.60 Ave 48.66 106 42.9 1.47 38 35.0 0.56 36 574.7 36.38 +/- 4.94 9 3.8 0.22 8 3.8 0.10 5 76.4 7.71 Min 37.34 94 37.3 1.10 23 29.4 0.39 27 413.3 23.08 Max 54.11 126 50.7 2.11 50 41.2 0.76 45 741.7 52.60 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, 731 upper limits, 1271 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 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3008 peaks set. - candid:loadlists: peaks select none 0 of 3008 peaks, 0 of 3008 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3008 peaks deleted. - candid:loadlists: peaks select "! *, *" 3008 of 3008 peaks, 3008 of 3008 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 : 548 with multiple volume contributions : 492 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 843 with assignment : 1054 with unique assignment : 621 with multiple assignment : 433 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: QE PHE 21 2.7 QD2 LEU 23 4.9 QD1 ILE 29 3.0 HG2 LYS+ 32 3.0 QB ALA 33 5.4 HA LYS+ 44 3.4 HA ILE 48 3.2 QG2 ILE 48 2.6 HB3 LYS+ 55 2.9 HA1 GLY 58 9.0 HB VAL 62 3.9 QG2 VAL 62 2.8 HN LYS+ 66 2.9 HB3 SER 69 3.9 QD1 LEU 74 4.9 HB VAL 80 3.3 QE TYR 83 2.6 HG3 ARG+ 84 4.0 HB VAL 87 3.0 HA ASN 89 7.9 QG2 VAL 94 2.9 QD1 ILE 100 4.0 QG2 ILE 101 6.9 QD1 ILE 101 4.0 QB ALA 103 4.2 HB2 PRO 104 3.6 Peaks: selected : 1111 with diagonal assignment : 106 without assignment possibility : 310 with one assignment possibility : 29 with multiple assignment possibilities : 666 with given assignment possibilities : 0 with unique volume contribution : 482 with multiple volume contributions : 213 eliminated by violation filter : 0 Peaks: selected : 1111 without assignment : 362 with assignment : 749 with unique assignment : 553 with multiple assignment : 196 with reference assignment : 662 with identical reference assignment : 500 with compatible reference assignment : 151 with incompatible reference assignment : 7 with additional reference assignment : 4 with additional assignment : 91 Atoms with eliminated volume contribution > 2.5: HN ALA 11 2.9 HN HIS+ 14 2.9 HN GLU- 45 2.9 HA ASN 89 3.2 HN MET 97 3.5 - candid: peaks select " ** list=1" 1897 of 3008 peaks, 2506 of 3860 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.07E+09 set for 1794 atoms. - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1354 of 3860 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.43E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3860 peaks deleted. - candid: peaks select ** 3008 of 3008 peaks, 3008 of 3008 assignments selected. - candid: peaks select " ** list=1" 1897 of 3008 peaks, 2372 of 3690 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.33E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 770 upper limits added, 1/338 at lower/upper bound, average 5.09 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 770 upper limits, 1198 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 24 3.1% 4.00-4.99 A: 224 29.1% 5.00-5.99 A: 518 67.3% 6.00- A: 0 0.0% All: 770 100.0% - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1318 of 3690 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.84E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 596 upper limits added, 0/111 at lower/upper bound, average 4.93 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 596 upper limits, 791 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 29 4.9% 4.00-4.99 A: 272 45.6% 5.00-5.99 A: 295 49.5% 6.00- A: 0 0.0% All: 596 100.0% - candid: distance delete 791 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 770 upper limits, 1198 assignments. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 596 upper limits, 791 assignments. - candid: distance unique 223 duplicate distance constraints deleted. - candid: distance multiple 456 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 687 upper limits, 1091 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 19 2.8% 4.00-4.99 A: 215 31.3% 5.00-5.99 A: 450 65.5% 6.00- A: 0 0.0% All: 687 100.0% - 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, 687 upper limits, 1091 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 34 s, f = 52.7293. Structure annealed in 34 s, f = 38.4613. Structure annealed in 34 s, f = 24.3147. Structure annealed in 35 s, f = 65.5732. Structure annealed in 34 s, f = 35.8746. Structure annealed in 35 s, f = 65.4742. Structure annealed in 35 s, f = 44.5523. Structure annealed in 34 s, f = 39.4681. Structure annealed in 34 s, f = 38.7399. Structure annealed in 34 s, f = 44.9804. Structure annealed in 34 s, f = 35.5152. Structure annealed in 34 s, f = 57.3289. Structure annealed in 34 s, f = 40.5181. Structure annealed in 35 s, f = 46.7040. Structure annealed in 34 s, f = 50.6579. Structure annealed in 34 s, f = 39.4819. Structure annealed in 34 s, f = 51.3015. Structure annealed in 34 s, f = 42.5607. Structure annealed in 34 s, f = 44.0683. Structure annealed in 34 s, f = 37.4377. Structure annealed in 34 s, f = 39.0439. Structure annealed in 34 s, f = 45.8711. Structure annealed in 34 s, f = 38.8317. Structure annealed in 35 s, f = 49.7005. Structure annealed in 34 s, f = 46.0458. Structure annealed in 34 s, f = 53.9252. Structure annealed in 35 s, f = 52.3757. Structure annealed in 34 s, f = 22.9792. Structure annealed in 34 s, f = 23.6431. Structure annealed in 34 s, f = 59.7379. Structure annealed in 34 s, f = 28.9358. Structure annealed in 34 s, f = 39.9629. Structure annealed in 34 s, f = 58.6769. Structure annealed in 35 s, f = 87.9887. Structure annealed in 35 s, f = 44.1417. Structure annealed in 34 s, f = 56.0185. Structure annealed in 34 s, f = 19.1787. Structure annealed in 35 s, f = 45.1070. Structure annealed in 34 s, f = 58.6275. Structure annealed in 34 s, f = 48.0084. Structure annealed in 34 s, f = 47.1948. Structure annealed in 35 s, f = 79.4949. Structure annealed in 34 s, f = 22.1769. Structure annealed in 34 s, f = 53.9939. Structure annealed in 35 s, f = 53.9893. Structure annealed in 35 s, f = 46.7433. Structure annealed in 35 s, f = 32.7923. Structure annealed in 34 s, f = 33.3999. Structure annealed in 34 s, f = 24.2253. Structure annealed in 35 s, f = 39.8453. Structure annealed in 35 s, f = 44.3891. Structure annealed in 35 s, f = 49.3544. Structure annealed in 35 s, f = 35.6975. Structure annealed in 34 s, f = 52.1494. Structure annealed in 34 s, f = 30.0444. Structure annealed in 34 s, f = 36.5165. Structure annealed in 35 s, f = 57.2612. Structure annealed in 34 s, f = 37.7802. Structure annealed in 35 s, f = 65.2103. Structure annealed in 34 s, f = 52.9344. Structure annealed in 34 s, f = 31.7090. Structure annealed in 34 s, f = 48.7200. Structure annealed in 35 s, f = 69.9622. Structure annealed in 34 s, f = 32.8573. Structure annealed in 35 s, f = 58.0630. Structure annealed in 35 s, f = 19.6440. Structure annealed in 35 s, f = 25.7016. Structure annealed in 34 s, f = 36.8559. Structure annealed in 35 s, f = 50.8088. Structure annealed in 35 s, f = 49.1663. Structure annealed in 35 s, f = 31.0582. Structure annealed in 34 s, f = 39.6248. Structure annealed in 34 s, f = 27.8339. Structure annealed in 34 s, f = 53.4047. Structure annealed in 34 s, f = 24.4602. Structure annealed in 35 s, f = 60.9201. Structure annealed in 35 s, f = 52.7561. Structure annealed in 34 s, f = 64.6607. Structure annealed in 34 s, f = 58.0633. Structure annealed in 34 s, f = 38.0776. Structure annealed in 34 s, f = 31.6868. Structure annealed in 34 s, f = 59.3643. Structure annealed in 34 s, f = 37.9652. Structure annealed in 34 s, f = 31.6689. Structure annealed in 34 s, f = 33.3652. Structure annealed in 35 s, f = 83.6069. Structure annealed in 34 s, f = 38.8237. Structure annealed in 34 s, f = 29.8221. Structure annealed in 34 s, f = 31.3467. Structure annealed in 34 s, f = 25.0956. Structure annealed in 34 s, f = 37.3443. Structure annealed in 34 s, f = 48.5456. Structure annealed in 34 s, f = 34.8211. Structure annealed in 34 s, f = 29.9715. Structure annealed in 34 s, f = 30.6895. Structure annealed in 34 s, f = 28.2013. Structure annealed in 34 s, f = 33.0395. Structure annealed in 35 s, f = 39.6475. Structure annealed in 36 s, f = 92.1916. Structure annealed in 35 s, f = 68.8556. 100 structures finished in 862 s (8 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 19.18 68 21.0 0.70 14 19.8 0.51 26 398.5 30.23 2 19.64 59 18.6 0.73 8 17.4 0.39 20 392.0 33.29 3 22.18 66 21.2 0.96 14 22.3 0.37 31 433.3 36.11 4 22.98 55 21.1 1.06 14 20.9 0.40 19 351.3 34.60 5 23.64 53 19.3 1.46 11 17.4 0.45 19 395.3 37.67 6 24.23 48 18.2 1.10 10 15.9 0.43 24 464.4 39.09 7 24.31 79 25.8 1.02 17 21.8 0.50 31 442.5 30.99 8 24.46 62 23.2 1.06 14 22.3 0.44 29 438.4 32.87 9 25.10 75 26.8 1.08 16 21.3 0.41 28 388.5 28.14 10 26.01 69 25.5 1.06 27 24.0 0.55 28 396.7 21.91 11 27.83 77 28.7 1.41 18 25.4 0.35 36 477.5 28.96 12 28.73 68 27.7 1.44 19 25.0 0.48 22 348.7 32.13 13 28.94 70 27.1 1.29 18 21.6 0.35 29 418.0 34.43 14 29.82 74 29.9 1.16 18 21.1 0.46 30 442.9 34.16 15 29.97 78 28.5 1.00 19 24.0 0.43 32 512.5 38.21 16 30.04 72 24.5 1.02 33 28.5 0.59 30 452.3 25.91 17 30.69 66 26.6 1.58 15 18.4 0.48 22 441.1 44.80 18 31.06 62 22.7 1.53 13 20.7 0.47 24 441.8 48.51 19 31.35 57 23.5 1.53 27 26.1 0.94 26 368.7 26.14 20 31.67 73 27.8 1.21 29 29.2 0.52 28 415.8 25.74 Ave 26.59 67 24.4 1.17 18 22.1 0.48 27 421.0 33.19 +/- 3.83 9 3.5 0.25 6 3.5 0.12 5 40.7 6.35 Min 19.18 48 18.2 0.70 8 15.9 0.35 19 348.7 21.91 Max 31.67 79 29.9 1.58 33 29.2 0.94 36 512.5 48.51 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, 687 upper limits, 1091 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 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 102 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 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 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 346 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 355 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 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 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 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 378 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 395 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 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 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 469 not found in chemical shift list. *** WARNING: Assignment of peak 470 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 477 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 516 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 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 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 581 not found in chemical shift list. *** WARNING: Assignment of peak 598 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 993 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 1006 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. *** WARNING: Assignment of peak 1110 not found in chemical shift list. Peak list "n15no.peaks" read, 1111 peaks, 664 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3008 peaks set. - candid:loadlists: peaks select none 0 of 3008 peaks, 0 of 3008 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3008 peaks deleted. - candid:loadlists: peaks select "! *, *" 3008 of 3008 peaks, 3008 of 3008 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 : 1014 with multiple volume contributions : 0 eliminated by violation filter : 26 Peaks: selected : 1897 without assignment : 900 with assignment : 997 with unique assignment : 997 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 : 997 Atoms with eliminated volume contribution > 2.5: HB2 GLU- 18 2.9 QE PHE 21 2.5 QD2 LEU 23 4.4 HD3 PRO 31 2.6 QB ALA 33 5.5 HA LYS+ 44 5.7 HA ILE 48 3.6 HB3 LYS+ 55 2.7 HA1 GLY 58 7.5 QG2 VAL 62 3.9 HN LYS+ 66 3.6 HB3 SER 69 3.4 HA VAL 73 7.3 HG LEU 74 4.5 QD1 LEU 74 6.5 HG3 ARG+ 84 6.1 HA ASN 89 6.4 HB3 MET 97 4.6 QD1 ILE 100 4.1 QG2 ILE 101 6.2 QD1 ILE 101 5.7 QB ALA 103 3.0 HB2 PRO 104 3.4 HG3 LYS+ 108 3.1 Peaks: selected : 1111 with diagonal assignment : 106 without assignment possibility : 310 with one assignment possibility : 29 with multiple assignment possibilities : 666 with given assignment possibilities : 0 with unique volume contribution : 687 with multiple volume contributions : 0 eliminated by violation filter : 8 Peaks: selected : 1111 without assignment : 379 with assignment : 732 with unique assignment : 732 with multiple assignment : 0 with reference assignment : 662 with identical reference assignment : 616 with compatible reference assignment : 0 with incompatible reference assignment : 40 with additional reference assignment : 6 with additional assignment : 76 Atoms with eliminated volume contribution > 2.5: HN ALA 11 2.8 HN HIS+ 14 3.9 HN GLU- 45 3.7 HN LYS+ 66 2.6 HA ASN 89 4.7 HN ILE 100 2.9 - candid: peaks select " ** list=1" 1897 of 3008 peaks, 1897 of 3008 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.97E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1111 of 3008 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.37E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3008 peaks deleted. - candid: peaks select ** 3008 of 3008 peaks, 3008 of 3008 assignments selected. - candid: peaks select " ** list=1" 1897 of 3008 peaks, 1897 of 3008 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 827 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.31E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 657 upper limits added, 1/225 at lower/upper bound, average 4.97 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 657 upper limits, 657 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 36 5.5% 4.00-4.99 A: 249 37.9% 5.00-5.99 A: 366 55.7% 6.00- A: 0 0.0% All: 657 100.0% - candid: peaks select " ** list=2" 1111 of 3008 peaks, 1111 of 3008 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1111 peaks, 679 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1111 peaks, 662 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.07E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 573 upper limits added, 0/111 at lower/upper bound, average 4.96 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 573 upper limits, 573 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 28 4.9% 4.00-4.99 A: 247 43.1% 5.00-5.99 A: 298 52.0% 6.00- A: 0 0.0% All: 573 100.0% - candid: distance delete 573 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 657 upper limits, 657 assignments. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 573 upper limits, 573 assignments. - candid: distance unique 309 duplicate distance constraints deleted. - candid: distance multiple 399 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 522 upper limits, 522 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 26 5.0% 4.00-4.99 A: 194 37.2% 5.00-5.99 A: 298 57.1% 6.00- A: 0 0.0% All: 522 100.0% - 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, 522 upper limits, 522 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 29 s, f = 15.5371. Structure annealed in 29 s, f = 26.3825. Structure annealed in 29 s, f = 54.9630. Structure annealed in 29 s, f = 32.8422. Structure annealed in 29 s, f = 20.3420. Structure annealed in 29 s, f = 29.5129. Structure annealed in 29 s, f = 31.3705. Structure annealed in 29 s, f = 20.6069. Structure annealed in 30 s, f = 24.9365. Structure annealed in 29 s, f = 37.2905. Structure annealed in 29 s, f = 29.8500. Structure annealed in 29 s, f = 35.8419. Structure annealed in 29 s, f = 18.1274. Structure annealed in 30 s, f = 25.3272. Structure annealed in 30 s, f = 23.6376. Structure annealed in 29 s, f = 31.8703. Structure annealed in 29 s, f = 47.4638. Structure annealed in 29 s, f = 46.4579. Structure annealed in 29 s, f = 33.2748. Structure annealed in 29 s, f = 23.7053. Structure annealed in 29 s, f = 28.7248. Structure annealed in 29 s, f = 36.5789. Structure annealed in 29 s, f = 29.8543. Structure annealed in 29 s, f = 20.5339. Structure annealed in 29 s, f = 27.6276. Structure annealed in 29 s, f = 25.9319. Structure annealed in 29 s, f = 33.3255. Structure annealed in 29 s, f = 28.1767. Structure annealed in 29 s, f = 41.6285. Structure annealed in 28 s, f = 21.3292. Structure annealed in 29 s, f = 25.7423. Structure annealed in 30 s, f = 40.6009. Structure annealed in 29 s, f = 30.7458. Structure annealed in 29 s, f = 25.3905. Structure annealed in 29 s, f = 30.5117. Structure annealed in 29 s, f = 29.9171. Structure annealed in 29 s, f = 25.1632. Structure annealed in 29 s, f = 12.0254. Structure annealed in 29 s, f = 29.0371. Structure annealed in 29 s, f = 45.8052. Structure annealed in 29 s, f = 23.1178. Structure annealed in 29 s, f = 20.8707. Structure annealed in 29 s, f = 16.1742. Structure annealed in 29 s, f = 48.6087. Structure annealed in 29 s, f = 27.9501. Structure annealed in 29 s, f = 47.8866. Structure annealed in 29 s, f = 19.8677. Structure annealed in 29 s, f = 37.0019. Structure annealed in 29 s, f = 27.1756. Structure annealed in 29 s, f = 48.9585. Structure annealed in 29 s, f = 28.5256. Structure annealed in 29 s, f = 32.0400. Structure annealed in 29 s, f = 33.8763. Structure annealed in 29 s, f = 29.2697. Structure annealed in 29 s, f = 21.1382. Structure annealed in 29 s, f = 33.8646. Structure annealed in 29 s, f = 14.6232. Structure annealed in 29 s, f = 45.9793. Structure annealed in 29 s, f = 33.2306. Structure annealed in 29 s, f = 18.8128. Structure annealed in 29 s, f = 29.0039. Structure annealed in 29 s, f = 42.3803. Structure annealed in 29 s, f = 17.4910. Structure annealed in 29 s, f = 36.6506. Structure annealed in 29 s, f = 24.8649. Structure annealed in 29 s, f = 22.3588. Structure annealed in 29 s, f = 11.0577. Structure annealed in 29 s, f = 22.3860. Structure annealed in 29 s, f = 31.6009. Structure annealed in 29 s, f = 44.7019. Structure annealed in 29 s, f = 15.5874. Structure annealed in 29 s, f = 26.7883. Structure annealed in 29 s, f = 16.2868. Structure annealed in 29 s, f = 31.3255. Structure annealed in 29 s, f = 24.7456. Structure annealed in 29 s, f = 31.4450. Structure annealed in 29 s, f = 15.2862. Structure annealed in 29 s, f = 48.6163. Structure annealed in 29 s, f = 26.9405. Structure annealed in 29 s, f = 11.2568. Structure annealed in 29 s, f = 17.3973. Structure annealed in 29 s, f = 28.4871. Structure annealed in 29 s, f = 12.9730. Structure annealed in 29 s, f = 28.5606. Structure annealed in 29 s, f = 28.8817. Structure annealed in 29 s, f = 30.0669. Structure annealed in 29 s, f = 11.9008. Structure annealed in 29 s, f = 37.8334. Structure annealed in 29 s, f = 21.7584. Structure annealed in 29 s, f = 33.7045. Structure annealed in 29 s, f = 28.7098. Structure annealed in 29 s, f = 26.9956. Structure annealed in 29 s, f = 15.6772. Structure annealed in 29 s, f = 37.7022. Structure annealed in 29 s, f = 17.6754. Structure annealed in 30 s, f = 28.0567. Structure annealed in 29 s, f = 42.1565. Structure annealed in 29 s, f = 18.0200. Structure annealed in 29 s, f = 25.1151. Structure annealed in 29 s, f = 50.0029. 100 structures finished in 730 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 11.06 40 12.7 0.68 7 11.0 0.42 21 309.2 18.82 2 11.26 42 13.8 0.86 3 11.1 0.42 17 269.2 25.39 3 11.90 52 15.5 0.62 8 13.5 0.37 19 294.7 23.03 4 12.03 38 14.8 0.64 7 12.7 0.40 19 247.2 18.51 5 12.97 59 15.6 0.67 4 13.5 0.39 22 337.8 25.94 6 14.62 39 11.8 0.66 4 9.7 0.33 13 300.1 41.15 7 15.29 43 15.1 1.11 13 15.9 0.40 18 296.2 22.46 8 15.54 41 15.5 0.78 7 13.2 0.63 15 274.5 26.64 9 15.59 37 14.2 0.93 7 9.5 0.37 21 334.9 30.05 10 15.68 44 14.9 0.79 9 15.7 0.39 27 392.3 28.95 11 16.17 35 13.0 1.07 3 10.5 0.40 25 361.7 31.55 12 16.29 48 17.5 1.09 5 14.4 0.46 14 295.7 27.40 13 17.40 47 15.8 1.08 8 13.4 0.31 19 329.5 32.74 14 17.49 52 18.1 1.01 6 15.3 0.31 21 370.0 34.61 15 17.68 47 15.7 1.00 11 12.7 0.35 14 309.5 34.83 16 18.02 33 11.5 0.80 10 11.0 0.37 20 376.9 38.12 17 18.13 54 18.9 0.85 11 17.3 0.46 20 334.0 27.75 18 18.81 38 14.8 0.89 12 14.0 0.62 10 289.5 29.50 19 19.87 42 16.3 1.14 6 11.4 0.64 20 369.7 31.48 20 20.34 59 19.7 1.06 12 18.5 0.61 20 354.1 34.00 Ave 15.81 45 15.3 0.89 8 13.2 0.43 19 322.3 29.15 +/- 2.72 7 2.1 0.17 3 2.4 0.10 4 39.0 5.80 Min 11.06 33 11.5 0.62 3 9.5 0.31 10 247.2 18.51 Max 20.34 59 19.7 1.14 13 18.5 0.64 27 392.3 41.15 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>