___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. Sequence file "at3g01050.seq" read, 99 residues. cyana> - CANDID: candid peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 calcula tion=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 HIS+ 14 4.210 1.200 3.990 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 5 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_candid Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - peakcheck: read peaks n15no_candid *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 LYS+ 20 1.035 1.345 0.310 1 HB3 ASP- 36 2.581 2.635 0.058 2 HA LYS+ 44 3.985 3.822 0.208 2 HA ILE 48 3.688 3.676 0.274 6 HA1 GLY 58 2.644 2.789 0.436 10 HA VAL 73 4.176 4.287 0.378 8 HB VAL 73 1.970 1.809 0.174 2 HG LEU 74 1.127 1.148 0.420 10 HB3 GLU- 75 2.094 2.038 0.078 2 HB3 SER 77 3.977 3.863 0.114 1 HA ASN 89 4.682 4.685 0.464 17 HA THR 95 4.396 4.865 0.479 3 HA VAL 99 4.704 4.457 0.252 2 HB VAL 99 2.189 1.660 0.529 1 QG2 VAL 99 0.955 0.921 0.052 2 HA ALA 103 4.535 4.467 0.068 1 16 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 8 1 -0.052 QG2 VAL 99 12 1 -0.242 HA VAL 99 31 1 -0.216 HG LEU 74 45 1 -0.444 HA ASN 89 51 1 -0.034 HB3 GLU- 75 57 1 -0.068 HA ALA 103 61 1 0.081 HA ASN 89 84 1 0.058 HB3 ASP- 36 96 1 0.468 HA THR 95 97 1 0.222 HA VAL 73 161 1 0.110 HA ASN 89 163 1 0.479 HA THR 95 189 1 0.469 HA THR 95 201 1 -0.215 HG LEU 74 219 1 -0.148 HB VAL 73 228 1 -0.322 HA1 GLY 58 267 1 0.229 HG LEU 74 291 1 0.128 HA VAL 73 313 1 0.310 HG3 LYS+ 20 392 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 74 492 1 -0.392 HA ASN 89 497 1 0.124 HA ASN 89 507 1 0.094 HA VAL 73 510 1 -0.174 HB VAL 73 522 1 0.378 HA VAL 73 540 1 -0.529 HB VAL 99 552 1 -0.252 HA VAL 99 555 1 0.206 HA VAL 73 610 1 -0.464 HA ASN 89 716 1 -0.118 HA LYS+ 44 770 1 0.098 HA ASN 89 772 1 0.220 HA ASN 89 783 1 -0.208 HA LYS+ 44 816 1 -0.181 HA ILE 48 817 1 0.167 HA ILE 48 839 1 0.049 HB3 ASP- 36 927 1 0.274 HA ILE 48 942 1 0.236 HA1 GLY 58 946 1 -0.326 HA1 GLY 58 953 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 1000 1 -0.114 HB3 SER 77 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 0.137 HG LEU 74 1114 1 0.152 HA1 GLY 58 1115 1 -0.420 HA1 GLY 58 1170 1 -0.184 HA ILE 48 1184 1 -0.309 HA ASN 89 1188 1 0.227 HA ASN 89 1189 1 -0.318 HA ASN 89 1204 1 0.101 HA ASN 89 1209 1 -0.306 HA ASN 89 60 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, 988 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, 988 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4109 of 7209 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.34E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 796 upper limits added, 7/0 at lower/upper bound, average 3.68 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 796 upper limits, 2963 assignments. - candid: caltab Distance constraints: -2.99 A: 84 10.6% 3.00-3.99 A: 497 62.4% 4.00-4.99 A: 211 26.5% 5.00-5.99 A: 4 0.5% 6.00- A: 0 0.0% All: 796 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 410 of 7209 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.07E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 3.45 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 72 upper limits, 240 assignments. - candid: caltab Distance constraints: -2.99 A: 8 11.1% 3.00-3.99 A: 62 86.1% 4.00-4.99 A: 2 2.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2690 of 7209 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.48E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 664 upper limits added, 0/34 at lower/upper bound, average 3.97 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 664 upper limits, 2208 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.7% 3.00-3.99 A: 357 53.8% 4.00-4.99 A: 249 37.5% 5.00-5.99 A: 40 6.0% 6.00- A: 0 0.0% All: 664 100.0% - candid: distance delete 2208 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 796 upper limits, 2963 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 72 upper limits, 240 assignments. - candid: distance unique 13 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 664 upper limits, 2208 assignments. - candid: distance unique 41 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 336 of 1478 distance constraints, 1359 of 5303 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 336 constraints: 0 unchanged, 336 combined, 0 deleted. - candid: distance select "*, *" 1478 of 1478 distance constraints, 6770 of 6770 assignments selected. - candid: distance multiple 341 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1137 upper limits, 5931 assignments. - candid: caltab Distance constraints: -2.99 A: 115 10.1% 3.00-3.99 A: 748 65.8% 4.00-4.99 A: 260 22.9% 5.00-5.99 A: 14 1.2% 6.00- A: 0 0.0% All: 1137 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, 1137 upper limits, 5931 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 78 s, f = 499.969. Structure annealed in 83 s, f = 426.458. Structure annealed in 82 s, f = 418.208. Structure annealed in 78 s, f = 530.030. Structure annealed in 81 s, f = 404.854. Structure annealed in 78 s, f = 503.396. Structure annealed in 81 s, f = 484.138. Structure annealed in 81 s, f = 468.810. Structure annealed in 80 s, f = 492.271. Structure annealed in 79 s, f = 542.406. Structure annealed in 77 s, f = 461.269. Structure annealed in 81 s, f = 362.770. Structure annealed in 80 s, f = 549.040. Structure annealed in 79 s, f = 697.703. Structure annealed in 78 s, f = 430.367. Structure annealed in 80 s, f = 444.309. Structure annealed in 80 s, f = 398.507. Structure annealed in 80 s, f = 472.767. Structure annealed in 80 s, f = 535.614. Structure annealed in 81 s, f = 439.088. Structure annealed in 80 s, f = 409.312. Structure annealed in 81 s, f = 499.985. Structure annealed in 81 s, f = 485.048. Structure annealed in 81 s, f = 576.674. Structure annealed in 80 s, f = 484.057. Structure annealed in 83 s, f = 561.201. Structure annealed in 80 s, f = 469.121. Structure annealed in 79 s, f = 447.266. Structure annealed in 82 s, f = 508.623. Structure annealed in 81 s, f = 538.824. Structure annealed in 81 s, f = 608.297. Structure annealed in 79 s, f = 417.582. Structure annealed in 80 s, f = 549.497. Structure annealed in 81 s, f = 412.965. Structure annealed in 82 s, f = 566.694. Structure annealed in 82 s, f = 433.006. Structure annealed in 82 s, f = 532.947. Structure annealed in 81 s, f = 397.250. Structure annealed in 81 s, f = 451.863. Structure annealed in 79 s, f = 521.708. Structure annealed in 81 s, f = 552.767. Structure annealed in 83 s, f = 515.801. Structure annealed in 81 s, f = 440.724. Structure annealed in 82 s, f = 628.771. Structure annealed in 81 s, f = 540.249. Structure annealed in 81 s, f = 524.328. Structure annealed in 78 s, f = 445.442. Structure annealed in 79 s, f = 476.949. Structure annealed in 81 s, f = 574.844. Structure annealed in 80 s, f = 490.637. Structure annealed in 80 s, f = 473.426. Structure annealed in 80 s, f = 443.825. Structure annealed in 79 s, f = 502.378. Structure annealed in 82 s, f = 457.613. Structure annealed in 82 s, f = 527.560. Structure annealed in 81 s, f = 511.273. Structure annealed in 80 s, f = 485.275. Structure annealed in 80 s, f = 524.571. Structure annealed in 82 s, f = 557.337. Structure annealed in 82 s, f = 506.135. Structure annealed in 81 s, f = 606.505. Structure annealed in 81 s, f = 569.200. Structure annealed in 83 s, f = 566.540. Structure annealed in 79 s, f = 472.292. Structure annealed in 79 s, f = 574.444. Structure annealed in 80 s, f = 540.424. Structure annealed in 78 s, f = 398.350. Structure annealed in 79 s, f = 393.369. Structure annealed in 80 s, f = 438.169. Structure annealed in 82 s, f = 546.155. Structure annealed in 80 s, f = 519.036. Structure annealed in 81 s, f = 523.240. Structure annealed in 82 s, f = 490.194. Structure annealed in 79 s, f = 476.939. Structure annealed in 79 s, f = 370.123. Structure annealed in 81 s, f = 420.058. Structure annealed in 81 s, f = 657.833. Structure annealed in 79 s, f = 437.260. Structure annealed in 80 s, f = 524.133. Structure annealed in 81 s, f = 772.912. Structure annealed in 82 s, f = 467.097. Structure annealed in 81 s, f = 405.687. Structure annealed in 78 s, f = 535.828. Structure annealed in 81 s, f = 491.235. Structure annealed in 80 s, f = 464.044. Structure annealed in 80 s, f = 436.245. Structure annealed in 82 s, f = 517.016. Structure annealed in 82 s, f = 463.809. Structure annealed in 78 s, f = 435.687. Structure annealed in 81 s, f = 395.516. Structure annealed in 81 s, f = 561.186. Structure annealed in 81 s, f = 639.187. Structure annealed in 80 s, f = 580.093. Structure annealed in 83 s, f = 469.373. Structure annealed in 80 s, f = 456.874. Structure annealed in 78 s, f = 485.353. Structure annealed in 80 s, f = 548.210. Structure annealed in 80 s, f = 365.112. Structure annealed in 79 s, f = 394.590. Structure annealed in 78 s, f = 426.508. 100 structures finished in 2016 s (20 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 1 362.77 21 224.9 2.44 205 120.9 0.84 65 1592.7 68.59 2 365.11 22 222.0 3.04 249 138.3 0.93 68 1420.1 99.59 3 370.11 23 236.8 3.31 240 130.1 0.80 70 1499.1 75.52 4 393.37 22 226.2 3.61 278 144.6 1.03 68 1521.6 65.97 5 394.39 24 229.0 3.39 248 139.1 0.75 77 1790.0 80.33 6 395.52 25 229.2 3.01 210 119.8 0.86 74 1772.0 60.65 7 397.25 28 232.0 3.16 279 149.9 1.00 70 1436.6 76.43 8 398.35 31 243.8 2.80 261 142.3 0.92 64 1465.9 58.41 9 398.51 27 227.6 3.44 267 144.6 0.81 75 1654.0114.07 10 404.85 24 231.3 2.81 227 128.5 1.11 65 1752.4120.59 11 405.69 31 241.8 2.57 258 146.4 0.96 75 1684.6 56.30 12 409.31 23 232.6 3.11 284 151.7 1.02 73 1769.8 75.48 13 412.97 23 233.0 3.11 234 138.7 1.09 68 1649.8 84.31 14 417.58 27 241.9 2.76 323 166.2 0.79 68 1604.7 57.02 15 418.21 27 239.3 2.97 285 157.4 0.98 71 1566.1 57.05 16 420.06 25 248.4 2.79 293 154.9 0.89 72 1600.2 67.86 17 426.46 27 244.6 3.41 300 164.3 1.19 76 1533.7 75.25 18 426.51 31 243.6 2.61 287 159.4 1.16 70 1602.2 59.12 19 430.37 32 249.3 2.78 288 160.3 1.27 63 1434.3 58.43 20 433.01 35 248.9 2.88 297 157.9 1.08 60 1412.3 63.64 Ave 404.02 26 236.3 3.00 266 145.8 0.98 70 1588.1 73.73 +/- 20.06 4 8.4 0.31 31 13.4 0.14 5 120.2 18.17 Min 362.77 21 222.0 2.44 205 119.8 0.75 60 1412.3 56.30 Max 433.01 35 249.3 3.61 323 166.2 1.27 77 1790.0120.59 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, 1137 upper limits, 5931 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 988 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, 988 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 166 without assignment possibility : 701 with one assignment possibility : 44 with multiple assignment possibilities : 986 with given assignment possibilities : 0 with unique volume contribution : 204 with multiple volume contributions : 826 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 860 with assignment : 1037 with unique assignment : 326 with multiple assignment : 711 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1037 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.0 HE3 LYS+ 20 3.0 QD2 LEU 23 3.0 HG2 LYS+ 32 3.0 QB ALA 33 5.0 HA LYS+ 44 7.1 HD3 LYS+ 55 2.7 HA1 GLY 58 6.6 HB VAL 62 3.0 QG2 VAL 62 2.9 QD1 ILE 68 3.1 HB3 SER 69 3.0 HA VAL 73 4.4 HB VAL 73 4.1 HG LEU 74 12.0 QD1 LEU 74 3.0 HG3 ARG+ 84 4.0 QG2 VAL 94 4.0 HA MET 97 3.3 QD1 ILE 100 4.0 QG2 ILE 101 6.1 QD1 ILE 101 4.0 HB2 PRO 104 3.5 HD2 PRO 104 3.0 HG3 LYS+ 108 5.2 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 24 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 36 with multiple assignment : 47 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 5 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 108 without assignment possibility : 302 with one assignment possibility : 35 with multiple assignment possibilities : 690 with given assignment possibilities : 0 with unique volume contribution : 207 with multiple volume contributions : 518 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 356 with assignment : 779 with unique assignment : 299 with multiple assignment : 480 with reference assignment : 611 with identical reference assignment : 262 with compatible reference assignment : 323 with incompatible reference assignment : 23 with additional reference assignment : 3 with additional assignment : 171 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HA ASN 15 4.6 HN SER 69 2.6 HN THR 96 4.0 HN VAL 99 5.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4257 of 7129 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.42E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 381 of 7129 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.76E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2491 of 7129 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.49E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 7129 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4026 of 6751 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.99E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 829 upper limits added, 1/416 at lower/upper bound, average 5.16 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 829 upper limits, 2913 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.2% 3.00-3.99 A: 18 2.2% 4.00-4.99 A: 218 26.3% 5.00-5.99 A: 591 71.3% 6.00- A: 0 0.0% All: 829 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 374 of 6751 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.02E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/2 at lower/upper bound, average 4.73 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 69 upper limits, 201 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.7% 4.00-4.99 A: 39 56.5% 5.00-5.99 A: 24 34.8% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2351 of 6751 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.60E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 650 upper limits added, 0/72 at lower/upper bound, average 4.71 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 650 upper limits, 1855 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 59 9.1% 4.00-4.99 A: 381 58.6% 5.00-5.99 A: 206 31.7% 6.00- A: 0 0.0% All: 650 100.0% - candid: distance delete 1855 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 829 upper limits, 2913 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 69 upper limits, 201 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 650 upper limits, 1855 assignments. - candid: distance unique 71 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 292 of 1453 distance constraints, 1312 of 4811 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 292 constraints: 0 unchanged, 292 combined, 0 deleted. - candid: distance select "*, *" 1453 of 1453 distance constraints, 6123 of 6123 assignments selected. - candid: distance multiple 527 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 926 upper limits, 4974 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 62 6.7% 4.00-4.99 A: 529 57.1% 5.00-5.99 A: 334 36.1% 6.00- A: 0 0.0% All: 926 100.0% - 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, 926 upper limits, 4974 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 = 73.5937. Structure annealed in 60 s, f = 69.9014. Structure annealed in 61 s, f = 91.3141. Structure annealed in 60 s, f = 106.511. Structure annealed in 62 s, f = 107.622. Structure annealed in 60 s, f = 76.6177. Structure annealed in 61 s, f = 84.6867. Structure annealed in 60 s, f = 122.528. Structure annealed in 61 s, f = 80.2389. Structure annealed in 59 s, f = 104.804. Structure annealed in 60 s, f = 118.357. Structure annealed in 60 s, f = 113.061. Structure annealed in 60 s, f = 100.815. Structure annealed in 61 s, f = 66.8775. Structure annealed in 61 s, f = 86.5227. Structure annealed in 60 s, f = 80.8722. Structure annealed in 60 s, f = 100.818. Structure annealed in 60 s, f = 84.5185. Structure annealed in 60 s, f = 171.281. Structure annealed in 61 s, f = 138.252. Structure annealed in 61 s, f = 90.4937. Structure annealed in 60 s, f = 98.1806. Structure annealed in 61 s, f = 145.366. Structure annealed in 62 s, f = 98.1874. Structure annealed in 61 s, f = 120.203. Structure annealed in 60 s, f = 134.662. Structure annealed in 60 s, f = 94.6383. Structure annealed in 59 s, f = 73.2531. Structure annealed in 60 s, f = 64.8292. Structure annealed in 61 s, f = 101.841. Structure annealed in 61 s, f = 87.3955. Structure annealed in 59 s, f = 85.4408. Structure annealed in 61 s, f = 148.913. Structure annealed in 61 s, f = 97.7159. Structure annealed in 61 s, f = 72.9648. Structure annealed in 61 s, f = 113.396. Structure annealed in 60 s, f = 155.680. Structure annealed in 61 s, f = 77.6436. Structure annealed in 60 s, f = 81.4326. Structure annealed in 60 s, f = 85.4187. Structure annealed in 62 s, f = 80.9866. Structure annealed in 60 s, f = 95.6414. Structure annealed in 61 s, f = 141.125. Structure annealed in 59 s, f = 76.4825. Structure annealed in 61 s, f = 69.5124. Structure annealed in 61 s, f = 105.927. Structure annealed in 60 s, f = 98.5018. Structure annealed in 59 s, f = 105.914. Structure annealed in 60 s, f = 106.060. Structure annealed in 61 s, f = 116.503. Structure annealed in 60 s, f = 93.7888. Structure annealed in 60 s, f = 112.536. Structure annealed in 60 s, f = 124.443. Structure annealed in 61 s, f = 112.376. Structure annealed in 61 s, f = 111.617. Structure annealed in 59 s, f = 86.4662. Structure annealed in 61 s, f = 99.5931. Structure annealed in 61 s, f = 80.1094. Structure annealed in 60 s, f = 127.646. Structure annealed in 60 s, f = 116.782. Structure annealed in 59 s, f = 77.9009. Structure annealed in 61 s, f = 119.697. Structure annealed in 61 s, f = 139.388. Structure annealed in 61 s, f = 113.593. Structure annealed in 60 s, f = 116.744. Structure annealed in 60 s, f = 108.124. Structure annealed in 60 s, f = 99.6935. Structure annealed in 61 s, f = 62.2977. Structure annealed in 61 s, f = 91.1992. Structure annealed in 61 s, f = 68.8872. Structure annealed in 60 s, f = 80.9672. Structure annealed in 62 s, f = 135.416. Structure annealed in 60 s, f = 67.4768. Structure annealed in 60 s, f = 101.058. Structure annealed in 60 s, f = 87.9369. Structure annealed in 62 s, f = 135.319. Structure annealed in 61 s, f = 88.5361. Structure annealed in 60 s, f = 98.2209. Structure annealed in 60 s, f = 107.572. Structure annealed in 60 s, f = 75.8545. Structure annealed in 61 s, f = 88.4438. Structure annealed in 60 s, f = 105.881. Structure annealed in 61 s, f = 72.3893. Structure annealed in 61 s, f = 154.095. Structure annealed in 60 s, f = 103.717. Structure annealed in 60 s, f = 88.7598. Structure annealed in 59 s, f = 74.0827. Structure annealed in 61 s, f = 94.7405. Structure annealed in 62 s, f = 65.8778. Structure annealed in 59 s, f = 72.6259. Structure annealed in 60 s, f = 78.9483. Structure annealed in 59 s, f = 87.7966. Structure annealed in 59 s, f = 107.293. Structure annealed in 62 s, f = 102.186. Structure annealed in 60 s, f = 90.8935. Structure annealed in 60 s, f = 110.109. Structure annealed in 60 s, f = 109.815. Structure annealed in 60 s, f = 140.084. Structure annealed in 60 s, f = 145.459. Structure annealed in 59 s, f = 77.9951. 100 structures finished in 1515 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 62.30 11 52.7 1.66 46 43.1 0.52 42 612.6 42.58 2 64.83 10 57.2 2.30 44 44.7 0.68 37 557.1 35.42 3 65.88 12 56.0 1.33 49 44.5 0.57 39 668.2 35.26 4 66.88 9 57.4 1.85 52 47.8 0.61 46 685.4 32.39 5 67.48 10 64.1 2.00 49 46.8 0.59 40 589.6 36.10 6 68.89 13 59.6 1.39 55 48.2 0.58 43 666.6 57.03 7 69.51 12 57.3 1.49 56 48.8 0.52 47 734.5 44.48 8 69.90 9 54.4 1.69 28 35.3 0.55 50 909.0 43.56 9 72.39 7 58.0 1.28 46 42.3 0.64 54 849.3 49.85 10 72.63 12 59.5 1.38 62 44.7 0.56 44 729.3 49.29 11 72.96 17 58.4 1.21 40 44.3 0.70 51 790.3 41.58 12 73.25 13 58.7 1.70 59 46.6 0.51 34 642.9 40.53 13 73.59 10 52.2 1.27 43 39.4 0.42 44 901.6 46.82 14 74.08 11 54.4 1.33 58 47.3 0.52 43 749.0 54.90 15 75.85 12 64.3 1.49 69 48.9 0.56 45 753.5 33.98 16 76.48 12 60.5 1.91 53 46.5 0.60 50 760.9 39.94 17 76.62 16 57.5 1.49 65 50.5 0.59 45 728.3 42.89 18 77.64 11 63.6 1.48 69 50.9 0.55 49 811.4 33.46 19 77.90 13 63.9 1.41 63 52.4 0.54 53 780.1 44.03 20 78.00 12 59.5 1.53 52 46.8 0.59 52 847.1 48.10 Ave 71.85 12 58.5 1.56 53 46.0 0.57 45 738.3 42.61 +/- 4.57 2 3.5 0.27 10 3.9 0.06 5 95.8 6.83 Min 62.30 7 52.2 1.21 28 35.3 0.42 34 557.1 32.39 Max 78.00 17 64.3 2.30 69 52.4 0.70 54 909.0 57.03 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, 926 upper limits, 4974 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 988 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, 988 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 166 without assignment possibility : 701 with one assignment possibility : 44 with multiple assignment possibilities : 986 with given assignment possibilities : 0 with unique volume contribution : 408 with multiple volume contributions : 622 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 886 with assignment : 1011 with unique assignment : 520 with multiple assignment : 491 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 : 1011 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.2 HB3 ASN 15 3.0 QD1 LEU 17 3.5 HA GLU- 18 2.5 HB2 GLU- 18 2.6 HE3 LYS+ 20 2.6 QD2 LEU 23 5.0 HG2 LYS+ 32 5.0 QB ALA 33 3.0 QG2 THR 39 2.8 HA LYS+ 44 6.3 HA ILE 48 4.0 HD3 LYS+ 55 3.1 HA1 GLY 58 5.2 HB VAL 62 3.0 QG2 VAL 62 2.9 HN LYS+ 66 2.8 HB3 SER 69 3.0 QB ALA 70 2.8 HA VAL 73 6.0 HB VAL 73 5.0 HG LEU 74 10.4 QD1 LEU 74 5.0 HG3 ARG+ 84 5.3 HG3 PRO 86 2.6 QD1 LEU 90 3.6 QG2 VAL 94 3.0 HA MET 97 4.5 HB3 MET 97 4.8 HB VAL 99 2.8 QD1 ILE 100 5.0 QG2 ILE 101 6.4 QD1 ILE 101 4.0 HB3 GLN 102 2.7 HB2 PRO 104 3.4 HD2 PRO 104 3.0 QG2 THR 106 3.0 HG3 LYS+ 108 5.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 40 with multiple volume contributions : 38 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 159 with assignment : 82 with unique assignment : 52 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 55 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 108 without assignment possibility : 302 with one assignment possibility : 35 with multiple assignment possibilities : 690 with given assignment possibilities : 0 with unique volume contribution : 387 with multiple volume contributions : 338 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 369 with assignment : 766 with unique assignment : 470 with multiple assignment : 296 with reference assignment : 611 with identical reference assignment : 393 with compatible reference assignment : 190 with incompatible reference assignment : 23 with additional reference assignment : 5 with additional assignment : 160 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HA ASN 15 5.2 HN LEU 43 3.0 HB ILE 48 2.7 HN SER 69 2.8 HN SER 77 3.0 HN SER 88 3.0 HN THR 96 3.0 HN VAL 99 5.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2872 of 4807 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.30E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 297 of 4807 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.24E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1638 of 4807 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.71E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4807 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2750 of 4606 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.44E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 795 upper limits added, 1/368 at lower/upper bound, average 5.12 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 795 upper limits, 1603 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 22 2.8% 4.00-4.99 A: 224 28.2% 5.00-5.99 A: 547 68.8% 6.00- A: 0 0.0% All: 795 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 292 of 4606 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.35E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 67 upper limits added, 0/0 at lower/upper bound, average 4.42 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 67 upper limits, 117 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 17.9% 4.00-4.99 A: 47 70.1% 5.00-5.99 A: 8 11.9% 6.00- A: 0 0.0% All: 67 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1564 of 4606 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.07E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 632 upper limits added, 0/90 at lower/upper bound, average 4.82 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 632 upper limits, 1050 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 46 7.3% 4.00-4.99 A: 333 52.7% 5.00-5.99 A: 252 39.9% 6.00- A: 0 0.0% All: 632 100.0% - candid: distance delete 1050 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 795 upper limits, 1603 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 67 upper limits, 117 assignments. - candid: distance unique 54 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 632 upper limits, 1050 assignments. - candid: distance unique 128 duplicate distance constraints deleted. - candid: distance multiple 482 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 830 upper limits, 1846 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 35 4.2% 4.00-4.99 A: 300 36.1% 5.00-5.99 A: 494 59.5% 6.00- A: 0 0.0% All: 830 100.0% - 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, 830 upper limits, 1846 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 129.801. Structure annealed in 42 s, f = 197.365. Structure annealed in 42 s, f = 174.445. Structure annealed in 42 s, f = 121.688. Structure annealed in 42 s, f = 175.720. Structure annealed in 42 s, f = 164.581. Structure annealed in 41 s, f = 188.047. Structure annealed in 42 s, f = 146.276. Structure annealed in 43 s, f = 148.108. Structure annealed in 42 s, f = 189.085. Structure annealed in 43 s, f = 247.682. Structure annealed in 42 s, f = 163.282. Structure annealed in 42 s, f = 147.205. Structure annealed in 43 s, f = 160.479. Structure annealed in 43 s, f = 181.473. Structure annealed in 41 s, f = 99.4694. Structure annealed in 42 s, f = 94.4229. Structure annealed in 42 s, f = 122.694. Structure annealed in 42 s, f = 199.416. Structure annealed in 42 s, f = 188.016. Structure annealed in 42 s, f = 159.053. Structure annealed in 42 s, f = 112.675. Structure annealed in 42 s, f = 155.166. Structure annealed in 42 s, f = 154.659. Structure annealed in 42 s, f = 127.388. Structure annealed in 42 s, f = 107.290. Structure annealed in 42 s, f = 139.159. Structure annealed in 42 s, f = 177.380. Structure annealed in 42 s, f = 188.810. Structure annealed in 41 s, f = 139.195. Structure annealed in 42 s, f = 135.470. Structure annealed in 42 s, f = 189.199. Structure annealed in 42 s, f = 143.014. Structure annealed in 42 s, f = 198.990. Structure annealed in 42 s, f = 129.058. Structure annealed in 43 s, f = 207.403. Structure annealed in 42 s, f = 203.044. Structure annealed in 41 s, f = 100.772. Structure annealed in 41 s, f = 147.772. Structure annealed in 42 s, f = 108.933. Structure annealed in 42 s, f = 221.528. Structure annealed in 42 s, f = 193.851. Structure annealed in 41 s, f = 168.121. Structure annealed in 42 s, f = 227.253. Structure annealed in 42 s, f = 127.703. Structure annealed in 43 s, f = 196.753. Structure annealed in 43 s, f = 248.893. Structure annealed in 42 s, f = 162.026. Structure annealed in 42 s, f = 122.790. Structure annealed in 43 s, f = 122.384. Structure annealed in 42 s, f = 224.615. Structure annealed in 42 s, f = 219.939. Structure annealed in 41 s, f = 130.005. Structure annealed in 41 s, f = 93.4894. Structure annealed in 42 s, f = 199.314. Structure annealed in 42 s, f = 163.488. Structure annealed in 42 s, f = 172.438. Structure annealed in 42 s, f = 222.191. Structure annealed in 43 s, f = 162.437. Structure annealed in 42 s, f = 157.775. Structure annealed in 42 s, f = 150.680. Structure annealed in 42 s, f = 111.626. Structure annealed in 42 s, f = 157.225. Structure annealed in 42 s, f = 182.823. Structure annealed in 42 s, f = 108.651. Structure annealed in 42 s, f = 213.328. Structure annealed in 42 s, f = 116.983. Structure annealed in 41 s, f = 138.940. Structure annealed in 43 s, f = 204.881. Structure annealed in 42 s, f = 112.971. Structure annealed in 41 s, f = 169.837. Structure annealed in 41 s, f = 151.883. Structure annealed in 42 s, f = 166.622. Structure annealed in 42 s, f = 133.995. Structure annealed in 42 s, f = 107.119. Structure annealed in 42 s, f = 161.799. Structure annealed in 42 s, f = 161.696. Structure annealed in 43 s, f = 176.687. Structure annealed in 42 s, f = 185.790. Structure annealed in 42 s, f = 153.359. Structure annealed in 42 s, f = 139.011. Structure annealed in 42 s, f = 234.154. Structure annealed in 42 s, f = 200.764. Structure annealed in 43 s, f = 171.025. Structure annealed in 42 s, f = 172.904. Structure annealed in 42 s, f = 130.810. Structure annealed in 42 s, f = 204.260. Structure annealed in 41 s, f = 107.373. Structure annealed in 42 s, f = 149.690. Structure annealed in 42 s, f = 154.001. Structure annealed in 42 s, f = 141.153. Structure annealed in 42 s, f = 155.436. Structure annealed in 41 s, f = 119.143. Structure annealed in 42 s, f = 181.389. Structure annealed in 41 s, f = 142.922. Structure annealed in 42 s, f = 128.059. Structure annealed in 43 s, f = 184.878. Structure annealed in 42 s, f = 188.742. Structure annealed in 42 s, f = 193.730. Structure annealed in 41 s, f = 147.603. 100 structures finished in 1052 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 93.49 45 68.7 2.10 79 56.9 0.69 48 762.4 48.88 2 94.42 42 68.6 1.89 78 56.1 0.69 56 826.2 38.76 3 99.47 46 72.9 1.60 84 60.0 0.54 56 907.4 41.96 4 100.77 49 74.0 1.52 90 61.1 0.63 53 879.0 40.47 5 107.12 41 74.7 1.65 67 58.8 0.87 52 891.9 42.00 6 107.29 54 81.0 1.73 80 61.6 0.51 46 772.2 38.29 7 107.37 46 72.2 1.97 82 57.8 0.49 58 970.7 42.03 8 108.65 47 77.3 2.02 84 59.8 0.68 55 916.4 43.08 9 108.93 45 71.4 2.33 95 62.0 0.66 55 874.7 48.04 10 111.63 47 72.0 2.06 95 65.0 0.72 55 950.8 49.04 11 112.68 44 74.0 2.00 92 66.5 0.63 56 909.7 49.57 12 112.95 51 81.7 1.77 97 65.3 0.54 65 946.8 41.99 13 116.98 48 77.9 2.22 111 70.6 0.82 56 808.2 47.06 14 119.14 66 85.4 1.76 102 66.5 0.59 51 798.4 35.84 15 121.69 42 74.5 2.14 102 68.1 0.73 60 1059.6 44.86 16 122.38 47 80.4 1.61 90 66.6 0.69 58 1056.3 45.07 17 122.69 45 76.7 1.98 108 66.8 0.75 60 1021.1 47.05 18 122.79 45 70.2 2.37 116 68.2 0.76 55 939.8 50.84 19 127.39 51 81.3 2.17 97 66.7 0.72 60 997.9 69.35 20 127.70 60 88.8 1.96 127 75.3 0.63 55 844.4 47.35 Ave 112.28 48 76.2 1.94 94 64.0 0.67 56 906.7 45.58 +/- 10.04 6 5.4 0.24 14 4.9 0.10 4 86.2 6.80 Min 93.49 41 68.6 1.52 67 56.1 0.49 46 762.4 35.84 Max 127.70 66 88.8 2.37 127 75.3 0.87 65 1059.6 69.35 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, 830 upper limits, 1846 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 988 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, 988 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 166 without assignment possibility : 701 with one assignment possibility : 44 with multiple assignment possibilities : 986 with given assignment possibilities : 0 with unique volume contribution : 446 with multiple volume contributions : 584 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 882 with assignment : 1015 with unique assignment : 537 with multiple assignment : 478 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 : 1015 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.7 HB3 ASN 15 3.0 QD1 LEU 17 2.7 HB2 GLU- 18 2.7 QD2 LEU 23 6.0 HG2 LYS+ 32 4.0 QB ALA 33 3.0 HA LYS+ 44 6.8 HA VAL 47 2.7 HA ILE 48 3.9 HB3 LYS+ 55 2.9 HD3 LYS+ 55 3.2 HA1 GLY 58 4.5 HB THR 61 2.7 HB3 SER 69 3.0 HA VAL 73 6.2 HB VAL 73 3.6 HG LEU 74 12.2 QD1 LEU 74 4.0 HG3 ARG+ 84 6.6 QD1 LEU 90 4.3 QG2 VAL 94 3.0 HA MET 97 6.2 QD1 ILE 100 5.0 QG2 ILE 101 6.1 QD1 ILE 101 4.0 QG2 THR 106 3.0 HG3 LYS+ 108 6.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 47 with multiple volume contributions : 31 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 59 with multiple assignment : 24 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 108 without assignment possibility : 302 with one assignment possibility : 35 with multiple assignment possibilities : 690 with given assignment possibilities : 0 with unique volume contribution : 392 with multiple volume contributions : 333 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 365 with assignment : 770 with unique assignment : 473 with multiple assignment : 297 with reference assignment : 611 with identical reference assignment : 388 with compatible reference assignment : 193 with incompatible reference assignment : 26 with additional reference assignment : 4 with additional assignment : 163 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HA ASN 15 4.9 HB ILE 48 2.7 HN SER 69 3.7 HN SER 77 3.0 HN SER 88 3.0 HN THR 96 3.0 HN MET 97 3.0 HN VAL 99 4.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2711 of 4556 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.26E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 281 of 4556 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.11E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1564 of 4556 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.47E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4556 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2573 of 4317 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.85E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 767 upper limits added, 2/117 at lower/upper bound, average 4.66 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 767 upper limits, 1398 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 126 16.4% 4.00-4.99 A: 366 47.7% 5.00-5.99 A: 270 35.2% 6.00- A: 0 0.0% All: 767 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 273 of 4317 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.42E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 61 upper limits added, 0/0 at lower/upper bound, average 3.98 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 61 upper limits, 92 assignments. - candid: caltab Distance constraints: -2.99 A: 2 3.3% 3.00-3.99 A: 28 45.9% 4.00-4.99 A: 31 50.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 61 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1471 of 4317 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.10E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 616 upper limits added, 0/50 at lower/upper bound, average 4.56 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 616 upper limits, 941 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 79 12.8% 4.00-4.99 A: 395 64.1% 5.00-5.99 A: 138 22.4% 6.00- A: 0 0.0% All: 616 100.0% - candid: distance delete 941 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 767 upper limits, 1398 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 61 upper limits, 92 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 616 upper limits, 941 assignments. - candid: distance unique 133 duplicate distance constraints deleted. - candid: distance multiple 443 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 805 upper limits, 1519 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 110 13.7% 4.00-4.99 A: 433 53.8% 5.00-5.99 A: 258 32.0% 6.00- A: 0 0.0% All: 805 100.0% - 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, 805 upper limits, 1519 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 40 s, f = 79.0234. Structure annealed in 40 s, f = 85.9690. Structure annealed in 40 s, f = 122.234. Structure annealed in 40 s, f = 88.8395. Structure annealed in 40 s, f = 101.672. Structure annealed in 40 s, f = 83.6300. Structure annealed in 41 s, f = 195.953. Structure annealed in 40 s, f = 183.235. Structure annealed in 39 s, f = 88.9221. Structure annealed in 39 s, f = 83.2827. Structure annealed in 40 s, f = 213.607. Structure annealed in 41 s, f = 102.411. Structure annealed in 40 s, f = 160.646. Structure annealed in 40 s, f = 91.2555. Structure annealed in 40 s, f = 143.527. Structure annealed in 40 s, f = 117.681. Structure annealed in 40 s, f = 95.8351. Structure annealed in 40 s, f = 178.819. Structure annealed in 39 s, f = 109.511. Structure annealed in 40 s, f = 115.690. Structure annealed in 40 s, f = 124.967. Structure annealed in 40 s, f = 186.460. Structure annealed in 40 s, f = 182.413. Structure annealed in 40 s, f = 183.939. Structure annealed in 40 s, f = 146.911. Structure annealed in 40 s, f = 115.646. Structure annealed in 40 s, f = 79.6075. Structure annealed in 40 s, f = 191.755. Structure annealed in 40 s, f = 138.118. Structure annealed in 40 s, f = 114.881. Structure annealed in 40 s, f = 105.600. Structure annealed in 39 s, f = 91.1196. Structure annealed in 39 s, f = 75.2285. Structure annealed in 40 s, f = 115.688. Structure annealed in 40 s, f = 205.665. Structure annealed in 39 s, f = 108.614. Structure annealed in 40 s, f = 84.8599. Structure annealed in 40 s, f = 167.796. Structure annealed in 40 s, f = 219.010. Structure annealed in 40 s, f = 196.570. Structure annealed in 40 s, f = 180.409. Structure annealed in 41 s, f = 213.701. Structure annealed in 40 s, f = 169.598. Structure annealed in 40 s, f = 169.772. Structure annealed in 39 s, f = 171.563. Structure annealed in 41 s, f = 274.733. Structure annealed in 40 s, f = 82.0745. Structure annealed in 40 s, f = 220.391. Structure annealed in 40 s, f = 112.577. Structure annealed in 40 s, f = 147.110. Structure annealed in 40 s, f = 148.779. Structure annealed in 40 s, f = 114.398. Structure annealed in 40 s, f = 117.213. Structure annealed in 40 s, f = 122.768. Structure annealed in 40 s, f = 128.120. Structure annealed in 41 s, f = 178.009. Structure annealed in 40 s, f = 92.4378. Structure annealed in 40 s, f = 81.0785. Structure annealed in 40 s, f = 73.9302. Structure annealed in 40 s, f = 162.039. Structure annealed in 40 s, f = 163.243. Structure annealed in 40 s, f = 117.599. Structure annealed in 41 s, f = 190.219. Structure annealed in 40 s, f = 185.234. Structure annealed in 40 s, f = 172.639. Structure annealed in 40 s, f = 179.525. Structure annealed in 40 s, f = 126.404. Structure annealed in 39 s, f = 79.4000. Structure annealed in 40 s, f = 124.793. Structure annealed in 41 s, f = 114.901. Structure annealed in 40 s, f = 198.046. Structure annealed in 40 s, f = 199.905. Structure annealed in 40 s, f = 110.398. Structure annealed in 39 s, f = 78.5726. Structure annealed in 39 s, f = 81.5082. Structure annealed in 40 s, f = 173.175. Structure annealed in 40 s, f = 84.2965. Structure annealed in 40 s, f = 100.825. Structure annealed in 40 s, f = 148.749. Structure annealed in 40 s, f = 124.335. Structure annealed in 40 s, f = 86.4288. Structure annealed in 40 s, f = 94.8191. Structure annealed in 40 s, f = 137.144. Structure annealed in 40 s, f = 152.966. Structure annealed in 40 s, f = 169.467. Structure annealed in 41 s, f = 231.722. Structure annealed in 40 s, f = 84.2047. Structure annealed in 40 s, f = 164.302. Structure annealed in 40 s, f = 153.169. Structure annealed in 40 s, f = 203.479. Structure annealed in 40 s, f = 145.744. Structure annealed in 40 s, f = 106.903. Structure annealed in 40 s, f = 80.0615. Structure annealed in 40 s, f = 183.730. Structure annealed in 40 s, f = 151.593. Structure annealed in 40 s, f = 123.181. Structure annealed in 40 s, f = 102.705. Structure annealed in 40 s, f = 167.960. Structure annealed in 40 s, f = 109.396. Structure annealed in 39 s, f = 113.515. 100 structures finished in 1001 s (10 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 73.93 80 63.4 2.03 54 47.8 0.50 46 667.4 38.85 2 75.23 83 62.0 1.44 66 49.1 0.60 42 703.9 40.50 3 78.57 90 65.2 1.39 66 49.3 0.53 53 791.0 38.53 4 79.02 97 65.3 1.21 74 50.8 0.52 46 806.1 53.58 5 79.40 81 61.5 1.33 68 53.1 0.57 55 855.4 34.12 6 79.61 81 61.5 1.43 70 53.9 0.64 52 799.2 39.64 7 80.06 93 70.9 1.48 58 49.1 0.44 45 664.6 44.30 8 81.08 91 71.8 2.59 62 51.2 0.59 47 615.7 26.68 9 81.51 85 61.5 1.79 66 51.3 0.61 50 813.4 41.60 10 82.07 90 68.9 1.59 71 54.2 0.55 55 700.3 35.56 11 83.28 97 70.4 1.24 68 54.0 0.66 57 791.4 47.68 12 83.63 96 70.3 1.87 66 54.1 0.51 49 728.2 48.60 13 84.20 108 72.8 1.41 77 57.0 0.66 46 707.7 28.76 14 84.30 93 69.2 1.95 74 56.8 0.69 48 703.6 41.71 15 84.84 89 66.0 1.51 65 55.3 0.65 49 759.0 39.54 16 85.97 96 70.0 1.61 56 48.4 0.59 47 789.1 37.24 17 86.43 87 68.8 2.22 73 55.5 0.59 46 703.3 46.25 18 88.84 80 63.1 1.67 77 54.5 0.76 46 829.6 42.04 19 88.92 88 65.1 1.37 73 52.2 0.50 55 932.1 46.49 20 91.12 90 71.7 1.94 86 58.6 0.65 42 676.0 33.63 Ave 82.60 90 67.0 1.65 69 52.8 0.59 49 751.8 40.26 +/- 4.34 7 3.8 0.35 7 3.0 0.08 4 75.5 6.46 Min 73.93 80 61.5 1.21 54 47.8 0.44 42 615.7 26.68 Max 91.12 108 72.8 2.59 86 58.6 0.76 57 932.1 53.58 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, 805 upper limits, 1519 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 988 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, 988 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 166 without assignment possibility : 701 with one assignment possibility : 44 with multiple assignment possibilities : 986 with given assignment possibilities : 0 with unique volume contribution : 525 with multiple volume contributions : 505 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 892 with assignment : 1005 with unique assignment : 599 with multiple assignment : 406 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1005 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.7 HB3 ASN 15 3.0 HB2 GLN 16 2.9 QD1 LEU 17 3.6 HA GLU- 18 3.1 HB2 GLU- 18 2.7 HE3 LYS+ 20 2.6 QD2 LEU 23 6.0 HA PRO 31 2.7 HG2 LYS+ 32 4.9 QB ALA 33 4.3 HA LYS+ 44 3.8 HA VAL 47 2.9 HA ILE 48 6.8 HD3 LYS+ 55 3.3 HA1 GLY 58 6.6 HA PRO 59 2.6 HB VAL 62 3.0 QD1 ILE 68 3.1 HB3 SER 69 3.9 QB ALA 70 2.7 HA VAL 73 5.1 HB VAL 73 3.2 HG LEU 74 10.2 QD1 LEU 74 6.0 HG3 ARG+ 84 6.4 QD1 LEU 90 3.5 QG2 VAL 94 3.0 HA MET 97 7.5 HB3 MET 97 5.6 QD1 ILE 100 5.0 QG2 ILE 101 5.1 QD1 ILE 101 4.0 HD2 PRO 104 3.0 QG2 THR 106 3.0 HG3 LYS+ 108 5.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 33 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 56 with multiple assignment : 27 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 Peaks: selected : 1135 with diagonal assignment : 108 without assignment possibility : 302 with one assignment possibility : 35 with multiple assignment possibilities : 690 with given assignment possibilities : 0 with unique volume contribution : 449 with multiple volume contributions : 276 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 365 with assignment : 770 with unique assignment : 524 with multiple assignment : 246 with reference assignment : 611 with identical reference assignment : 428 with compatible reference assignment : 153 with incompatible reference assignment : 26 with additional reference assignment : 4 with additional assignment : 163 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HA ASN 15 5.1 HB ILE 48 2.5 HN SER 69 2.6 HN SER 77 2.9 HN SER 88 3.0 HN THR 96 3.0 HN VAL 99 5.9 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2507 of 4244 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.94E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 278 of 4244 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1459 of 4244 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.58E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4244 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2421 of 4089 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 760 upper limits added, 2/109 at lower/upper bound, average 4.63 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 760 upper limits, 1239 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 135 17.8% 4.00-4.99 A: 376 49.5% 5.00-5.99 A: 244 32.1% 6.00- A: 0 0.0% All: 760 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 269 of 4089 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.79E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 61 upper limits added, 0/0 at lower/upper bound, average 4.01 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 61 upper limits, 88 assignments. - candid: caltab Distance constraints: -2.99 A: 2 3.3% 3.00-3.99 A: 27 44.3% 4.00-4.99 A: 32 52.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 61 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1399 of 4089 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.77E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 611 upper limits added, 0/71 at lower/upper bound, average 4.75 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 611 upper limits, 864 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 50 8.2% 4.00-4.99 A: 350 57.3% 5.00-5.99 A: 210 34.4% 6.00- A: 0 0.0% All: 611 100.0% - candid: distance delete 864 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 760 upper limits, 1239 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 61 upper limits, 88 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 611 upper limits, 864 assignments. - candid: distance unique 146 duplicate distance constraints deleted. - candid: distance multiple 456 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 767 upper limits, 1292 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 93 12.1% 4.00-4.99 A: 397 51.8% 5.00-5.99 A: 273 35.6% 6.00- A: 0 0.0% All: 767 100.0% - 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, 767 upper limits, 1292 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 37 s, f = 125.117. Structure annealed in 38 s, f = 123.908. Structure annealed in 38 s, f = 115.274. Structure annealed in 38 s, f = 70.3441. Structure annealed in 38 s, f = 69.5019. Structure annealed in 38 s, f = 79.0187. Structure annealed in 38 s, f = 153.980. Structure annealed in 39 s, f = 55.7219. Structure annealed in 39 s, f = 122.784. Structure annealed in 38 s, f = 90.2901. Structure annealed in 38 s, f = 58.3633. Structure annealed in 38 s, f = 133.673. Structure annealed in 38 s, f = 90.1833. Structure annealed in 38 s, f = 131.850. Structure annealed in 39 s, f = 156.836. Structure annealed in 39 s, f = 93.2769. Structure annealed in 37 s, f = 120.412. Structure annealed in 38 s, f = 114.143. Structure annealed in 38 s, f = 99.5641. Structure annealed in 38 s, f = 154.722. Structure annealed in 38 s, f = 56.2582. Structure annealed in 39 s, f = 118.860. Structure annealed in 37 s, f = 89.2107. Structure annealed in 37 s, f = 75.7091. Structure annealed in 38 s, f = 89.9988. Structure annealed in 37 s, f = 57.1826. Structure annealed in 38 s, f = 51.6001. Structure annealed in 38 s, f = 97.4228. Structure annealed in 38 s, f = 53.1955. Structure annealed in 38 s, f = 118.847. Structure annealed in 38 s, f = 65.4180. Structure annealed in 38 s, f = 87.3787. Structure annealed in 38 s, f = 61.2492. Structure annealed in 38 s, f = 60.9110. Structure annealed in 38 s, f = 167.630. Structure annealed in 38 s, f = 140.935. Structure annealed in 37 s, f = 70.8604. Structure annealed in 39 s, f = 135.956. Structure annealed in 38 s, f = 250.309. Structure annealed in 38 s, f = 147.456. Structure annealed in 38 s, f = 133.985. Structure annealed in 38 s, f = 151.963. Structure annealed in 38 s, f = 137.603. Structure annealed in 38 s, f = 151.041. Structure annealed in 38 s, f = 56.3091. Structure annealed in 38 s, f = 159.306. Structure annealed in 38 s, f = 115.584. Structure annealed in 38 s, f = 141.484. Structure annealed in 38 s, f = 134.045. Structure annealed in 37 s, f = 67.3729. Structure annealed in 38 s, f = 173.002. Structure annealed in 38 s, f = 79.5245. Structure annealed in 38 s, f = 113.290. Structure annealed in 38 s, f = 132.199. Structure annealed in 38 s, f = 51.7219. Structure annealed in 39 s, f = 128.428. Structure annealed in 38 s, f = 98.3916. Structure annealed in 38 s, f = 145.112. Structure annealed in 39 s, f = 250.756. Structure annealed in 37 s, f = 60.4392. Structure annealed in 38 s, f = 148.961. Structure annealed in 38 s, f = 98.3878. Structure annealed in 38 s, f = 109.052. Structure annealed in 38 s, f = 127.977. Structure annealed in 38 s, f = 66.1842. Structure annealed in 37 s, f = 112.885. Structure annealed in 38 s, f = 83.9400. Structure annealed in 38 s, f = 67.5015. Structure annealed in 38 s, f = 108.532. Structure annealed in 38 s, f = 125.846. Structure annealed in 38 s, f = 83.3916. Structure annealed in 38 s, f = 109.289. Structure annealed in 39 s, f = 180.688. Structure annealed in 38 s, f = 123.784. Structure annealed in 38 s, f = 74.0463. Structure annealed in 37 s, f = 127.914. Structure annealed in 38 s, f = 126.870. Structure annealed in 38 s, f = 86.5499. Structure annealed in 38 s, f = 130.394. Structure annealed in 38 s, f = 173.378. Structure annealed in 37 s, f = 71.8155. Structure annealed in 39 s, f = 150.993. Structure annealed in 38 s, f = 124.159. Structure annealed in 38 s, f = 107.098. Structure annealed in 38 s, f = 100.641. Structure annealed in 38 s, f = 129.922. Structure annealed in 38 s, f = 70.6853. Structure annealed in 39 s, f = 232.960. Structure annealed in 38 s, f = 162.209. Structure annealed in 38 s, f = 55.0811. Structure annealed in 38 s, f = 161.948. Structure annealed in 38 s, f = 106.263. Structure annealed in 38 s, f = 66.5167. Structure annealed in 37 s, f = 59.6673. Structure annealed in 38 s, f = 96.1623. Structure annealed in 38 s, f = 56.9741. Structure annealed in 39 s, f = 149.922. Structure annealed in 39 s, f = 141.145. Structure annealed in 39 s, f = 141.894. Structure annealed in 38 s, f = 58.4702. 100 structures finished in 954 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 51.60 117 49.5 1.21 36 36.4 0.41 43 653.6 27.86 2 51.72 118 50.3 1.55 37 33.8 0.42 45 628.1 31.17 3 53.20 120 51.0 1.26 42 38.5 0.47 37 566.5 33.04 4 55.08 116 50.7 1.19 47 38.2 0.51 44 619.1 35.82 5 55.72 118 49.1 1.48 46 41.6 0.43 43 631.0 38.49 6 56.26 120 50.8 1.68 45 38.7 0.47 42 594.8 41.89 7 56.31 133 51.1 1.30 48 42.4 0.60 38 652.3 43.47 8 56.97 117 50.1 1.48 48 40.5 0.59 42 607.7 28.86 9 57.18 118 52.9 1.39 53 41.2 0.50 41 586.1 27.78 10 58.36 128 50.6 1.18 44 39.5 0.48 40 673.1 34.05 11 58.47 123 54.0 1.48 38 40.0 0.42 48 696.3 37.57 12 59.67 114 53.1 1.56 48 37.9 0.44 42 644.9 28.83 13 60.44 129 56.3 1.35 37 40.0 0.41 42 618.6 41.48 14 60.91 118 52.3 1.50 46 40.6 0.47 48 706.6 44.98 15 61.25 127 55.6 1.42 42 41.4 0.59 45 653.6 33.58 16 65.42 131 58.5 1.53 50 45.3 0.56 43 623.2 25.45 17 66.18 125 57.8 1.58 51 46.2 0.55 43 614.6 34.04 18 66.51 128 57.4 1.22 53 45.6 0.50 43 687.9 50.38 19 67.37 129 57.6 1.83 56 43.8 0.47 36 605.7 33.45 20 67.50 116 53.0 1.59 58 45.8 0.46 44 727.6 52.09 Ave 59.31 122 53.1 1.44 46 40.9 0.49 42 639.6 36.21 +/- 4.96 6 3.0 0.17 6 3.2 0.06 3 41.1 7.33 Min 51.60 114 49.1 1.18 36 33.8 0.41 36 566.5 25.45 Max 67.50 133 58.5 1.83 58 46.2 0.60 48 727.6 52.09 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, 767 upper limits, 1292 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 988 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, 988 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 166 without assignment possibility : 701 with one assignment possibility : 44 with multiple assignment possibilities : 986 with given assignment possibilities : 0 with unique volume contribution : 606 with multiple volume contributions : 424 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 892 with assignment : 1005 with unique assignment : 663 with multiple assignment : 342 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1005 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.8 HB3 ASN 15 3.0 QD1 LEU 17 4.0 HA GLU- 18 4.1 HB2 GLU- 18 2.8 HE3 LYS+ 20 2.8 QD2 LEU 23 5.0 HG2 LYS+ 32 4.9 QB ALA 33 3.5 HA LYS+ 44 4.4 HA VAL 47 2.8 HA ILE 48 6.2 HD3 LYS+ 55 3.1 HA1 GLY 58 7.0 HB VAL 62 2.9 QD1 ILE 68 3.2 HB3 SER 69 4.2 QB ALA 70 2.8 HA VAL 73 5.8 HG LEU 74 9.6 QD1 LEU 74 5.0 HG3 ARG+ 84 6.8 QD1 LEU 90 3.1 QG2 VAL 94 3.0 HA MET 97 5.1 HB3 MET 97 4.4 QD1 ILE 100 4.9 QG2 ILE 101 6.9 QD1 ILE 101 3.9 HA PRO 104 2.7 HB2 PRO 104 3.3 HD2 PRO 104 2.9 QG2 THR 106 2.9 HG3 LYS+ 108 6.1 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 62 with multiple volume contributions : 16 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 71 with multiple assignment : 12 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 HN VAL 47 3.0 Peaks: selected : 1135 with diagonal assignment : 108 without assignment possibility : 302 with one assignment possibility : 35 with multiple assignment possibilities : 690 with given assignment possibilities : 0 with unique volume contribution : 499 with multiple volume contributions : 226 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 364 with assignment : 771 with unique assignment : 570 with multiple assignment : 201 with reference assignment : 611 with identical reference assignment : 454 with compatible reference assignment : 127 with incompatible reference assignment : 26 with additional reference assignment : 4 with additional assignment : 164 Atoms with eliminated volume contribution > 2.5: HN ALA 11 2.9 HN HIS+ 14 3.0 HA ASN 15 5.4 HN SER 69 2.7 HN SER 77 2.9 HN SER 88 2.9 HN THR 96 3.9 HN VAL 99 3.9 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2366 of 3997 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.10E+09 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 259 of 3997 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.87E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1372 of 3997 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.82E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3997 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2275 of 3856 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.32E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 736 upper limits added, 2/179 at lower/upper bound, average 4.89 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 736 upper limits, 1069 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 59 8.0% 4.00-4.99 A: 297 40.4% 5.00-5.99 A: 376 51.1% 6.00- A: 0 0.0% All: 736 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 259 of 3856 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 62 upper limits added, 0/0 at lower/upper bound, average 4.52 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 62 upper limits, 79 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 14.5% 4.00-4.99 A: 41 66.1% 5.00-5.99 A: 12 19.4% 6.00- A: 0 0.0% All: 62 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1322 of 3856 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.31E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 604 upper limits added, 0/223 at lower/upper bound, average 5.14 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 604 upper limits, 780 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 10 1.7% 4.00-4.99 A: 177 29.3% 5.00-5.99 A: 417 69.0% 6.00- A: 0 0.0% All: 604 100.0% - candid: distance delete 780 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 736 upper limits, 1069 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 62 upper limits, 79 assignments. - candid: distance unique 76 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 604 upper limits, 780 assignments. - candid: distance unique 163 duplicate distance constraints deleted. - candid: distance multiple 473 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 690 upper limits, 1034 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 29 4.2% 4.00-4.99 A: 225 32.6% 5.00-5.99 A: 434 62.9% 6.00- A: 0 0.0% All: 690 100.0% - 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, 690 upper limits, 1034 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 35 s, f = 110.258. Structure annealed in 35 s, f = 28.1163. Structure annealed in 34 s, f = 25.1194. Structure annealed in 35 s, f = 26.3426. Structure annealed in 35 s, f = 104.375. Structure annealed in 35 s, f = 36.3670. Structure annealed in 35 s, f = 25.2187. Structure annealed in 35 s, f = 105.423. Structure annealed in 35 s, f = 22.2577. Structure annealed in 35 s, f = 28.5756. Structure annealed in 35 s, f = 86.1761. Structure annealed in 35 s, f = 34.4947. Structure annealed in 34 s, f = 30.7120. Structure annealed in 35 s, f = 40.2413. Structure annealed in 35 s, f = 44.0178. Structure annealed in 35 s, f = 43.3965. Structure annealed in 35 s, f = 96.4106. Structure annealed in 35 s, f = 30.0627. Structure annealed in 35 s, f = 35.0064. Structure annealed in 35 s, f = 20.0224. Structure annealed in 35 s, f = 25.5232. Structure annealed in 36 s, f = 172.070. Structure annealed in 35 s, f = 26.0372. Structure annealed in 35 s, f = 25.7118. Structure annealed in 35 s, f = 36.4638. Structure annealed in 35 s, f = 39.4335. Structure annealed in 36 s, f = 90.3833. Structure annealed in 35 s, f = 95.3184. Structure annealed in 35 s, f = 75.5627. Structure annealed in 35 s, f = 44.4643. Structure annealed in 34 s, f = 23.8486. Structure annealed in 35 s, f = 52.8813. Structure annealed in 34 s, f = 31.2279. Structure annealed in 35 s, f = 30.2857. Structure annealed in 35 s, f = 61.9020. Structure annealed in 35 s, f = 38.3927. Structure annealed in 35 s, f = 78.4464. Structure annealed in 34 s, f = 25.7138. Structure annealed in 34 s, f = 54.8507. Structure annealed in 35 s, f = 40.9390. Structure annealed in 34 s, f = 22.0840. Structure annealed in 35 s, f = 34.3653. Structure annealed in 34 s, f = 28.1076. Structure annealed in 36 s, f = 178.455. Structure annealed in 35 s, f = 104.438. Structure annealed in 35 s, f = 68.9437. Structure annealed in 35 s, f = 28.4600. Structure annealed in 34 s, f = 32.4209. Structure annealed in 35 s, f = 24.6644. Structure annealed in 34 s, f = 32.7932. Structure annealed in 34 s, f = 32.9897. Structure annealed in 35 s, f = 33.6190. Structure annealed in 34 s, f = 24.5293. Structure annealed in 35 s, f = 23.7898. Structure annealed in 35 s, f = 45.2870. Structure annealed in 35 s, f = 134.578. Structure annealed in 35 s, f = 33.6291. Structure annealed in 35 s, f = 21.2092. Structure annealed in 35 s, f = 119.458. Structure annealed in 35 s, f = 29.3812. Structure annealed in 35 s, f = 35.1262. Structure annealed in 34 s, f = 29.0044. Structure annealed in 35 s, f = 31.8653. Structure annealed in 35 s, f = 77.9934. Structure annealed in 35 s, f = 30.0855. Structure annealed in 35 s, f = 23.1342. Structure annealed in 35 s, f = 21.5086. Structure annealed in 35 s, f = 33.8732. Structure annealed in 34 s, f = 17.2706. Structure annealed in 34 s, f = 21.9086. Structure annealed in 35 s, f = 28.4679. Structure annealed in 35 s, f = 55.4669. Structure annealed in 35 s, f = 88.3301. Structure annealed in 35 s, f = 25.0164. Structure annealed in 35 s, f = 22.0163. Structure annealed in 35 s, f = 15.6730. Structure annealed in 35 s, f = 39.7727. Structure annealed in 35 s, f = 61.9771. Structure annealed in 35 s, f = 89.7050. Structure annealed in 35 s, f = 33.2839. Structure annealed in 35 s, f = 68.4855. Structure annealed in 36 s, f = 49.3173. Structure annealed in 35 s, f = 103.146. Structure annealed in 35 s, f = 39.9734. Structure annealed in 35 s, f = 85.2875. Structure annealed in 35 s, f = 82.4994. Structure annealed in 35 s, f = 110.558. Structure annealed in 35 s, f = 40.7098. Structure annealed in 35 s, f = 20.0410. Structure annealed in 35 s, f = 129.406. Structure annealed in 35 s, f = 28.0932. Structure annealed in 35 s, f = 39.1870. Structure annealed in 35 s, f = 22.9223. Structure annealed in 34 s, f = 45.1002. Structure annealed in 35 s, f = 31.8022. Structure annealed in 35 s, f = 38.1637. Structure annealed in 36 s, f = 84.4047. Structure annealed in 35 s, f = 31.4225. Structure annealed in 35 s, f = 107.426. Structure annealed in 35 s, f = 19.8759. 100 structures finished in 875 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 15.67 55 17.8 1.04 9 19.0 0.37 26 386.4 21.99 2 17.27 62 20.4 1.04 8 17.9 0.40 31 388.3 24.00 3 19.88 70 21.3 1.03 13 22.4 0.35 34 429.7 27.42 4 20.02 58 20.4 0.97 14 22.8 0.38 34 428.4 27.88 5 20.04 68 22.0 1.12 10 18.1 0.42 30 397.6 24.80 6 21.21 64 22.3 1.10 19 22.5 0.52 31 423.6 19.15 7 21.51 63 22.1 1.11 13 20.7 0.42 35 458.6 27.85 8 21.91 64 23.1 1.13 18 22.5 0.38 22 333.2 29.37 9 22.02 68 24.7 1.20 17 24.7 0.36 24 321.6 24.46 10 22.08 72 27.2 1.11 16 22.6 0.31 30 377.1 16.66 11 22.26 78 23.9 1.00 10 21.3 0.34 30 460.9 30.24 12 22.92 69 22.3 1.09 18 24.9 0.40 33 433.2 27.20 13 23.13 71 24.4 1.04 15 20.6 0.43 32 450.6 22.83 14 23.79 62 22.7 1.04 11 19.8 0.53 28 457.6 28.36 15 23.85 67 22.5 1.04 14 20.4 0.38 34 454.7 27.41 16 24.53 72 24.8 1.15 25 26.5 0.44 32 401.5 24.13 17 24.66 78 25.0 0.99 25 26.0 0.45 34 463.6 25.02 18 25.01 73 24.5 1.08 26 26.2 0.43 30 422.6 23.60 19 25.12 73 23.8 0.97 12 20.0 0.37 33 477.6 33.48 20 25.22 73 24.9 0.92 18 24.4 0.37 33 464.6 25.18 Ave 22.10 68 23.0 1.06 16 22.2 0.40 31 421.6 25.55 +/- 2.52 6 2.0 0.07 5 2.6 0.05 3 42.6 3.73 Min 15.67 55 17.8 0.92 8 17.9 0.31 22 321.6 16.66 Max 25.22 78 27.2 1.20 26 26.5 0.53 35 477.6 33.48 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, 690 upper limits, 1034 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn Chemical shift list "at3g01050.prot" read, 988 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, 988 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append Chemical shift list "at3g01050.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 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 356 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 367 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 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 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 470 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 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 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 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 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 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 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. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 629 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 166 without assignment possibility : 701 with one assignment possibility : 44 with multiple assignment possibilities : 986 with given assignment possibilities : 0 with unique volume contribution : 1001 with multiple volume contributions : 0 eliminated by violation filter : 29 Peaks: selected : 1897 without assignment : 932 with assignment : 965 with unique assignment : 965 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 : 965 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.5 HB3 ASN 15 3.0 QD1 LEU 17 2.6 HA GLU- 18 2.5 HB2 GLU- 18 3.0 QD2 LEU 23 5.3 HG2 LYS+ 32 4.2 QB ALA 33 3.0 HA LYS+ 44 4.1 HA VAL 47 2.8 HA ILE 48 7.6 HA1 GLY 58 3.4 HA PRO 59 3.8 HN LYS+ 60 2.9 QG2 VAL 62 4.4 HB2 LYS+ 66 3.0 QD1 ILE 68 4.3 HB3 SER 69 3.5 QB ALA 70 2.8 HA VAL 73 6.0 HB VAL 73 2.7 HG LEU 74 8.2 QD1 LEU 74 6.0 HG3 ARG+ 84 4.5 QD1 LEU 90 2.5 HA ALA 91 3.6 QG2 VAL 94 3.9 HA THR 95 2.5 HA MET 97 6.6 HB3 MET 97 5.6 QD1 ILE 100 3.8 QG2 ILE 101 6.8 QD1 ILE 101 4.3 HB3 GLN 102 2.9 QG2 THR 106 2.8 HG3 LYS+ 108 4.4 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 78 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 159 with assignment : 82 with unique assignment : 82 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 55 Atoms with eliminated volume contribution > 2.5: QE PHE 21 2.7 HN VAL 47 2.8 Peaks: selected : 1135 with diagonal assignment : 108 without assignment possibility : 302 with one assignment possibility : 35 with multiple assignment possibilities : 690 with given assignment possibilities : 0 with unique volume contribution : 721 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 1135 without assignment : 384 with assignment : 751 with unique assignment : 751 with multiple assignment : 0 with reference assignment : 611 with identical reference assignment : 556 with compatible reference assignment : 0 with incompatible reference assignment : 44 with additional reference assignment : 11 with additional assignment : 151 Atoms with eliminated volume contribution > 2.5: HN HIS+ 14 3.0 HA ASN 15 5.9 HN LEU 43 2.8 HA ILE 48 3.0 HN SER 69 3.3 HN SER 88 2.8 HN THR 96 2.7 HN VAL 99 4.4 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.60E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.12E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.94E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3273 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 837 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.48E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 671 upper limits added, 1/174 at lower/upper bound, average 4.90 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 671 upper limits, 671 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 55 8.2% 4.00-4.99 A: 267 39.8% 5.00-5.99 A: 346 51.6% 6.00- A: 0 0.0% All: 671 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 74 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.91E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 60 upper limits added, 0/1 at lower/upper bound, average 4.67 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 60 upper limits, 60 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 13.3% 4.00-4.99 A: 33 55.0% 5.00-5.99 A: 19 31.7% 6.00- A: 0 0.0% All: 60 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1135 peaks, 690 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1135 peaks, 611 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.55E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 582 upper limits added, 0/221 at lower/upper bound, average 5.16 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 582 upper limits, 582 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 7 1.2% 4.00-4.99 A: 167 28.7% 5.00-5.99 A: 408 70.1% 6.00- A: 0 0.0% All: 582 100.0% - candid: distance delete 582 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 671 upper limits, 671 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 60 upper limits, 60 assignments. - candid: distance unique 112 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 582 upper limits, 582 assignments. - candid: distance unique 208 duplicate distance constraints deleted. - candid: distance multiple 421 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 572 upper limits, 572 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 23 4.0% 4.00-4.99 A: 187 32.7% 5.00-5.99 A: 360 62.9% 6.00- A: 0 0.0% All: 572 100.0% - 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, 572 upper limits, 572 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 31 s, f = 15.1977. Structure annealed in 31 s, f = 113.176. Structure annealed in 31 s, f = 63.7104. Structure annealed in 30 s, f = 18.1280. Structure annealed in 31 s, f = 77.6593. Structure annealed in 31 s, f = 79.2420. Structure annealed in 30 s, f = 24.2623. Structure annealed in 31 s, f = 17.2227. Structure annealed in 31 s, f = 26.6530. Structure annealed in 31 s, f = 104.748. Structure annealed in 31 s, f = 19.1362. Structure annealed in 31 s, f = 23.4970. Structure annealed in 31 s, f = 102.234. Structure annealed in 31 s, f = 79.6760. Structure annealed in 31 s, f = 18.2104. Structure annealed in 31 s, f = 22.8004. Structure annealed in 31 s, f = 28.6206. Structure annealed in 31 s, f = 65.4403. Structure annealed in 32 s, f = 95.4648. Structure annealed in 31 s, f = 99.9076. Structure annealed in 30 s, f = 16.5087. Structure annealed in 31 s, f = 31.3296. Structure annealed in 30 s, f = 46.9015. Structure annealed in 31 s, f = 89.3924. Structure annealed in 32 s, f = 110.816. Structure annealed in 31 s, f = 14.3898. Structure annealed in 31 s, f = 70.1585. Structure annealed in 31 s, f = 20.2479. Structure annealed in 30 s, f = 13.9845. Structure annealed in 31 s, f = 31.5163. Structure annealed in 31 s, f = 23.8705. Structure annealed in 31 s, f = 38.6924. Structure annealed in 31 s, f = 21.9154. Structure annealed in 31 s, f = 73.2979. Structure annealed in 31 s, f = 88.4714. Structure annealed in 31 s, f = 21.8351. Structure annealed in 31 s, f = 88.3086. Structure annealed in 31 s, f = 93.2239. Structure annealed in 30 s, f = 13.3661. Structure annealed in 31 s, f = 36.7876. Structure annealed in 30 s, f = 15.8724. Structure annealed in 30 s, f = 15.8676. Structure annealed in 31 s, f = 85.4306. Structure annealed in 31 s, f = 15.0358. Structure annealed in 31 s, f = 66.7491. Structure annealed in 30 s, f = 21.9299. Structure annealed in 31 s, f = 74.7852. Structure annealed in 31 s, f = 19.9215. Structure annealed in 31 s, f = 24.1304. Structure annealed in 32 s, f = 107.068. Structure annealed in 31 s, f = 76.8720. Structure annealed in 31 s, f = 14.6329. Structure annealed in 30 s, f = 21.6732. Structure annealed in 31 s, f = 28.1225. Structure annealed in 31 s, f = 24.7988. Structure annealed in 31 s, f = 120.622. Structure annealed in 31 s, f = 80.9134. Structure annealed in 31 s, f = 74.4448. Structure annealed in 30 s, f = 16.3737. Structure annealed in 31 s, f = 18.4842. Structure annealed in 31 s, f = 13.7137. Structure annealed in 30 s, f = 11.2660. Structure annealed in 32 s, f = 49.1417. Structure annealed in 31 s, f = 30.2102. Structure annealed in 31 s, f = 45.3811. Structure annealed in 31 s, f = 10.7007. Structure annealed in 30 s, f = 16.3162. Structure annealed in 31 s, f = 95.6389. Structure annealed in 31 s, f = 22.1761. Structure annealed in 31 s, f = 86.5935. Structure annealed in 30 s, f = 13.9398. Structure annealed in 31 s, f = 11.7575. Structure annealed in 31 s, f = 16.9718. Structure annealed in 31 s, f = 18.0572. Structure annealed in 31 s, f = 22.6402. Structure annealed in 31 s, f = 23.4649. Structure annealed in 31 s, f = 25.8789. Structure annealed in 31 s, f = 98.4919. Structure annealed in 30 s, f = 14.7931. Structure annealed in 31 s, f = 64.6200. Structure annealed in 31 s, f = 54.6897. Structure annealed in 30 s, f = 30.1612. Structure annealed in 31 s, f = 68.0186. Structure annealed in 31 s, f = 161.790. Structure annealed in 31 s, f = 52.9043. Structure annealed in 30 s, f = 10.7440. Structure annealed in 31 s, f = 27.4248. Structure annealed in 32 s, f = 117.622. Structure annealed in 31 s, f = 66.4707. Structure annealed in 31 s, f = 96.2365. Structure annealed in 31 s, f = 77.6507. Structure annealed in 30 s, f = 13.0785. Structure annealed in 31 s, f = 32.2638. Structure annealed in 31 s, f = 89.3659. Structure annealed in 31 s, f = 29.4213. Structure annealed in 31 s, f = 19.9474. Structure annealed in 31 s, f = 13.5302. Structure annealed in 31 s, f = 129.063. Structure annealed in 31 s, f = 91.2947. Structure annealed in 30 s, f = 20.9921. 100 structures finished in 775 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 10.70 43 14.0 1.14 4 11.8 0.26 19 237.0 11.96 2 10.74 47 15.5 1.33 2 10.7 0.25 16 256.6 13.55 3 11.27 42 13.3 1.23 6 12.0 0.33 21 289.1 14.34 4 11.76 42 14.8 1.27 5 12.6 0.26 22 275.1 15.25 5 13.08 51 15.7 1.32 5 15.5 0.29 20 296.2 15.35 6 13.37 45 15.7 1.33 10 15.7 0.38 15 276.6 13.65 7 13.53 52 16.5 1.26 3 15.5 0.34 27 313.0 14.14 8 13.71 53 17.5 1.43 2 12.9 0.24 21 290.2 16.55 9 13.94 62 17.9 1.38 8 16.3 0.39 26 275.6 11.92 10 13.98 46 16.8 1.16 9 16.2 0.38 20 281.5 14.71 11 14.39 46 16.3 1.23 6 14.0 0.25 26 332.4 17.95 12 14.63 60 19.0 1.33 9 15.1 0.40 19 255.5 14.48 13 14.79 49 17.0 1.31 9 16.7 0.36 26 320.1 15.83 14 15.04 42 17.0 1.34 8 15.5 0.27 21 291.6 17.83 15 15.20 45 16.1 1.30 14 19.4 0.50 26 283.0 12.38 16 15.87 46 16.3 1.27 10 17.2 0.32 27 352.7 15.04 17 15.87 52 16.7 1.30 11 15.5 0.32 22 322.3 31.93 18 16.32 52 17.5 1.35 3 15.3 0.31 23 335.1 33.29 19 16.37 48 17.3 1.38 10 15.5 0.46 23 338.8 24.11 20 16.51 53 17.5 1.28 9 17.4 0.34 29 387.4 14.38 Ave 14.05 49 16.4 1.30 7 15.1 0.33 22 300.5 16.93 +/- 1.78 5 1.3 0.07 3 2.1 0.07 4 35.9 5.84 Min 10.70 42 13.3 1.14 2 10.7 0.24 15 237.0 11.92 Max 16.51 62 19.0 1.43 14 19.4 0.50 29 387.4 33.29 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>