___________________________________________________________________ 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, 110 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 NE ARG+ 53 110.141 78.960 89.300 CG PRO 59 30.222 24.100 28.600 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 CG ASN 89 174.032 174.350 178.700 ND2 ASN 89 126.621 104.000 119.430 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 CE LYS+ 120 29.861 38.700 44.100 10 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - peakcheck: read peaks n15no_candid *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 ASP- 36 2.581 2.635 0.058 2 HA VAL 40 3.458 3.430 0.032 2 HA LEU 43 3.738 3.700 0.038 2 HB3 LEU 43 2.109 1.788 0.626 2 HB2 LYS+ 44 2.021 2.144 0.241 2 HA GLU- 45 3.810 3.844 0.057 3 HA ILE 48 3.438 3.406 0.040 2 HA1 GLY 58 2.208 2.495 0.574 2 HA VAL 65 4.271 4.241 0.033 3 HA ILE 68 4.997 4.957 0.040 1 HA SER 69 4.881 4.966 0.086 2 HG LEU 74 0.720 0.826 0.827 5 HB3 GLU- 75 2.094 2.034 0.078 4 HA ASN 89 4.683 4.763 0.301 7 HA VAL 94 4.338 4.270 0.075 3 HB VAL 94 1.756 1.776 0.040 2 HA THR 96 3.910 4.840 0.930 1 HA MET 97 4.822 4.944 0.122 3 HA HIS+ 98 4.919 4.862 0.115 2 HA ILE 100 4.462 4.573 0.221 2 HN MET 118 8.237 8.058 0.179 8 N ASN 119 119.351 120.156 0.805 4 HN SER 124 7.757 9.070 1.313 1 23 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 5 1 0.122 HA MET 97 7 1 0.221 HA ILE 100 45 1 -0.033 HA VAL 65 51 1 -0.034 HB3 GLU- 75 61 1 0.080 HA ASN 89 67 1 0.930 HA THR 96 71 1 0.116 HA MET 97 84 1 0.058 HB3 ASP- 36 91 1 -0.075 HA VAL 94 176 1 -0.040 HA ILE 48 178 1 0.122 HA MET 97 183 1 -0.115 HA HIS+ 98 268 1 1.313 HN SER 124 383 1 -0.032 HA VAL 40 392 1 0.827 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.676 HG LEU 74 396 1 0.101 HG LEU 74 405 1 -0.076 HB3 GLU- 75 406 1 0.106 HG LEU 74 411 1 -0.044 HB3 GLU- 75 507 1 -0.068 HA VAL 94 510 1 0.040 HB VAL 94 555 1 -0.301 HA ASN 89 585 1 0.152 HA ASN 89 594 1 -0.038 HA LEU 43 649 1 -0.179 HN MET 118 649 2 -0.177 HN MET 118 665 1 0.083 HA SER 69 716 1 0.057 HA GLU- 45 746 1 -0.030 HA VAL 65 770 1 0.097 HA ASN 89 772 1 0.219 HA ASN 89 776 1 0.241 HB2 LYS+ 44 780 1 -0.626 HB3 LEU 43 839 1 0.049 HB3 ASP- 36 955 1 0.034 HA GLU- 45 1062 1 0.574 HA1 GLY 58 1157 1 -0.040 HA ILE 68 1161 1 0.086 HA SER 69 1171 1 -0.038 HA LEU 43 1197 2 -0.179 HN MET 118 1198 2 -0.179 HN MET 118 1199 2 -0.179 HN MET 118 1200 2 -0.179 HN MET 118 1201 2 -0.179 HN MET 118 1202 2 -0.179 HN MET 118 1203 3 0.805 N ASN 119 1204 3 0.805 N ASN 119 1205 3 0.805 N ASN 119 1206 3 0.805 N ASN 119 51 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, 110 residues. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 4148 of 7162 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.54E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 827 upper limits added, 15/0 at lower/upper bound, average 3.68 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 827 upper limits, 3016 assignments. - candid: caltab Distance constraints: -2.99 A: 92 11.1% 3.00-3.99 A: 497 60.1% 4.00-4.99 A: 232 28.1% 5.00-5.99 A: 6 0.7% 6.00- A: 0 0.0% All: 827 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 365 of 7162 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.02E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/0 at lower/upper bound, average 3.44 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 71 upper limits, 194 assignments. - candid: caltab Distance constraints: -2.99 A: 8 11.3% 3.00-3.99 A: 61 85.9% 4.00-4.99 A: 2 2.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2649 of 7162 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.29E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 691 upper limits added, 1/18 at lower/upper bound, average 3.95 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 691 upper limits, 2195 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.5% 3.00-3.99 A: 376 54.4% 4.00-4.99 A: 272 39.4% 5.00-5.99 A: 26 3.8% 6.00- A: 0 0.0% All: 691 100.0% - candid: distance delete 2195 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 827 upper limits, 3016 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 71 upper limits, 194 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 691 upper limits, 2195 assignments. - candid: distance unique 71 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 347 of 1491 distance constraints, 1471 of 5210 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 347 constraints: 3 unchanged, 344 combined, 0 deleted. - candid: distance select "*, *" 1491 of 1491 distance constraints, 6795 of 6795 assignments selected. - candid: distance multiple 341 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1150 upper limits, 6022 assignments. - candid: caltab Distance constraints: -2.99 A: 131 11.4% 3.00-3.99 A: 739 64.3% 4.00-4.99 A: 268 23.3% 5.00-5.99 A: 12 1.0% 6.00- A: 0 0.0% All: 1150 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, 110 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1150 upper limits, 6022 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 99 s, f = 353.236. Structure annealed in 106 s, f = 498.620. Structure annealed in 104 s, f = 468.836. Structure annealed in 112 s, f = 489.353. Structure annealed in 104 s, f = 553.466. Structure annealed in 108 s, f = 453.364. Structure annealed in 102 s, f = 497.903. Structure annealed in 105 s, f = 507.608. Structure annealed in 101 s, f = 550.292. Structure annealed in 98 s, f = 393.960. Structure annealed in 104 s, f = 443.198. Structure annealed in 101 s, f = 503.793. Structure annealed in 103 s, f = 495.056. Structure annealed in 104 s, f = 567.269. Structure annealed in 99 s, f = 476.765. Structure annealed in 101 s, f = 471.364. Structure annealed in 105 s, f = 551.288. Structure annealed in 101 s, f = 524.523. Structure annealed in 103 s, f = 517.614. Structure annealed in 105 s, f = 546.724. Structure annealed in 102 s, f = 467.250. Structure annealed in 101 s, f = 538.696. Structure annealed in 103 s, f = 534.383. Structure annealed in 98 s, f = 481.835. Structure annealed in 98 s, f = 433.457. Structure annealed in 105 s, f = 525.444. Structure annealed in 100 s, f = 417.317. Structure annealed in 106 s, f = 474.258. Structure annealed in 101 s, f = 452.590. Structure annealed in 101 s, f = 394.377. Structure annealed in 104 s, f = 678.510. Structure annealed in 105 s, f = 552.118. Structure annealed in 104 s, f = 525.205. Structure annealed in 101 s, f = 416.826. Structure annealed in 102 s, f = 468.200. Structure annealed in 103 s, f = 452.925. Structure annealed in 102 s, f = 587.124. Structure annealed in 102 s, f = 562.880. Structure annealed in 104 s, f = 372.718. Structure annealed in 99 s, f = 439.211. Structure annealed in 98 s, f = 532.029. Structure annealed in 105 s, f = 445.119. Structure annealed in 108 s, f = 526.457. Structure annealed in 106 s, f = 424.250. Structure annealed in 102 s, f = 458.822. Structure annealed in 101 s, f = 487.346. Structure annealed in 98 s, f = 551.998. Structure annealed in 104 s, f = 402.782. Structure annealed in 101 s, f = 572.764. Structure annealed in 101 s, f = 509.898. Structure annealed in 105 s, f = 480.751. Structure annealed in 104 s, f = 482.214. Structure annealed in 101 s, f = 545.540. Structure annealed in 108 s, f = 475.321. Structure annealed in 104 s, f = 475.770. Structure annealed in 104 s, f = 432.905. Structure annealed in 101 s, f = 443.570. Structure annealed in 106 s, f = 521.941. Structure annealed in 105 s, f = 460.306. Structure annealed in 105 s, f = 531.711. Structure annealed in 102 s, f = 533.693. Structure annealed in 102 s, f = 456.567. Structure annealed in 102 s, f = 666.909. Structure annealed in 100 s, f = 493.561. Structure annealed in 104 s, f = 565.337. Structure annealed in 98 s, f = 546.742. Structure annealed in 104 s, f = 515.344. Structure annealed in 100 s, f = 430.888. Structure annealed in 103 s, f = 413.091. Structure annealed in 104 s, f = 452.360. Structure annealed in 102 s, f = 445.434. Structure annealed in 103 s, f = 488.972. Structure annealed in 101 s, f = 465.186. Structure annealed in 104 s, f = 461.291. Structure annealed in 104 s, f = 515.372. Structure annealed in 99 s, f = 498.960. Structure annealed in 98 s, f = 530.914. Structure annealed in 95 s, f = 531.202. Structure annealed in 97 s, f = 607.540. Structure annealed in 99 s, f = 447.150. Structure annealed in 101 s, f = 484.156. Structure annealed in 96 s, f = 533.104. Structure annealed in 103 s, f = 548.231. Structure annealed in 103 s, f = 449.033. Structure annealed in 101 s, f = 369.859. Structure annealed in 102 s, f = 564.192. Structure annealed in 99 s, f = 474.097. Structure annealed in 103 s, f = 416.794. Structure annealed in 95 s, f = 464.264. Structure annealed in 103 s, f = 381.913. Structure annealed in 101 s, f = 432.827. Structure annealed in 99 s, f = 422.055. Structure annealed in 100 s, f = 491.187. Structure annealed in 100 s, f = 521.222. Structure annealed in 104 s, f = 634.932. Structure annealed in 96 s, f = 448.389. Structure annealed in 99 s, f = 622.922. Structure annealed in 97 s, f = 426.610. Structure annealed in 101 s, f = 570.164. Structure annealed in 95 s, f = 402.256. 100 structures finished in 5052 s (50 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 353.24 22 217.7 3.20 271 143.7 0.84 66 1346.5 63.33 2 369.86 27 218.1 2.68 236 135.8 0.82 67 1587.0102.69 3 372.72 22 224.8 2.27 234 135.7 1.21 82 1736.7 86.27 4 381.91 29 235.3 3.11 238 133.2 0.96 62 1359.3 76.73 5 393.96 26 218.4 2.41 275 156.5 1.51 64 1440.5 92.27 6 394.38 27 240.2 2.69 265 144.2 0.78 64 1544.9 94.64 7 402.26 28 231.1 2.52 273 159.5 0.94 73 1681.4 67.09 8 402.78 30 228.9 3.21 280 158.6 0.91 74 1534.9 75.21 9 413.09 27 230.0 3.39 283 160.1 0.95 67 1424.8 62.64 10 416.79 37 232.7 2.41 315 165.1 0.85 68 1450.2 68.06 11 416.83 23 231.6 2.71 293 160.3 1.00 72 1704.4 96.14 12 417.32 35 225.7 3.15 221 129.5 0.98 69 1451.6133.90 13 422.05 27 222.3 2.57 294 165.9 1.95 63 1376.7 78.47 14 424.25 30 228.9 3.45 310 170.0 1.35 68 1456.5 97.81 15 426.61 33 230.2 3.39 293 163.5 1.24 72 1491.0 57.07 16 430.89 28 233.8 4.23 277 156.3 1.17 72 1601.5 70.78 17 432.83 38 247.2 3.01 300 159.3 0.85 70 1499.8 54.22 18 432.90 34 233.8 3.36 321 171.7 1.00 70 1609.8 62.75 19 433.45 26 226.6 4.39 276 154.1 0.95 69 1667.7 67.64 20 439.21 28 235.6 2.70 313 165.2 1.07 81 1923.6 88.83 Ave 408.87 29 229.6 3.04 278 154.4 1.07 70 1544.4 79.83 +/- 23.73 4 7.2 0.56 28 12.5 0.27 5 142.6 18.88 Min 353.24 22 217.7 2.27 221 129.5 0.78 62 1346.5 54.22 Max 439.21 38 247.2 4.39 321 171.7 1.95 82 1923.6133.90 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 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, 1150 upper limits, 6022 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 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 : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 228 with multiple volume contributions : 822 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 873 with assignment : 1024 with unique assignment : 328 with multiple assignment : 696 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 : 1024 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 4.5 HB3 GLU- 18 4.4 HB3 PRO 31 2.5 QB ALA 33 3.8 HG2 GLU- 56 2.9 QG2 VAL 62 4.9 HN LYS+ 66 2.6 HB3 SER 69 3.0 HA VAL 73 3.6 QD1 LEU 74 4.0 HB3 LYS+ 81 2.9 HG3 ARG+ 84 3.2 HB2 PRO 86 4.0 HG LEU 90 2.9 QG2 VAL 94 3.0 HA MET 97 2.6 QD1 ILE 100 4.0 QG2 ILE 101 5.1 QD1 ILE 101 5.0 HB2 PRO 104 3.0 HD2 PRO 104 2.9 HA THR 106 3.5 QG2 THR 106 3.0 HG3 LYS+ 108 5.3 HA VAL 125 2.8 QG2 VAL 125 4.0 HB3 MET 126 2.5 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 12 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 29 with multiple volume contributions : 49 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 42 with multiple assignment : 45 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 : 60 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 121 without assignment possibility : 255 with one assignment possibility : 37 with multiple assignment possibilities : 717 with given assignment possibilities : 0 with unique volume contribution : 230 with multiple volume contributions : 524 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 314 with assignment : 816 with unique assignment : 333 with multiple assignment : 483 with reference assignment : 618 with identical reference assignment : 280 with compatible reference assignment : 293 with incompatible reference assignment : 25 with additional reference assignment : 20 with additional assignment : 218 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HN LYS+ 113 4.1 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 4295 of 7235 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.02E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 390 of 7235 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.01E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2550 of 7235 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.54E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 7235 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 4061 of 6718 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.28E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 831 upper limits added, 1/375 at lower/upper bound, average 5.09 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 831 upper limits, 2933 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 34 4.1% 4.00-4.99 A: 231 27.8% 5.00-5.99 A: 563 67.7% 6.00- A: 0 0.0% All: 831 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 368 of 6718 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/1 at lower/upper bound, average 4.64 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 71 upper limits, 197 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.3% 4.00-4.99 A: 42 59.2% 5.00-5.99 A: 21 29.6% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2289 of 6718 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.52E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 650 upper limits added, 0/24 at lower/upper bound, average 4.34 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 650 upper limits, 1794 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 161 24.8% 4.00-4.99 A: 415 63.8% 5.00-5.99 A: 71 10.9% 6.00- A: 0 0.0% All: 650 100.0% - candid: distance delete 1794 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 831 upper limits, 2933 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 71 upper limits, 197 assignments. - candid: distance unique 37 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 650 upper limits, 1794 assignments. - candid: distance unique 90 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 269 of 1425 distance constraints, 1250 of 4705 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 269 constraints: 1 unchanged, 268 combined, 0 deleted. - candid: distance select "*, *" 1425 of 1425 distance constraints, 5951 of 5951 assignments selected. - candid: distance multiple 502 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 923 upper limits, 4891 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.3% 3.00-3.99 A: 169 18.3% 4.00-4.99 A: 517 56.0% 5.00-5.99 A: 234 25.4% 6.00- A: 0 0.0% All: 923 100.0% - 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, 110 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 923 upper limits, 4891 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 71 s, f = 93.9273. Structure annealed in 72 s, f = 147.443. Structure annealed in 75 s, f = 106.232. Structure annealed in 74 s, f = 91.9034. Structure annealed in 72 s, f = 125.001. Structure annealed in 73 s, f = 108.008. Structure annealed in 75 s, f = 101.356. Structure annealed in 69 s, f = 78.9093. Structure annealed in 71 s, f = 113.495. Structure annealed in 70 s, f = 87.7079. Structure annealed in 72 s, f = 94.3462. Structure annealed in 74 s, f = 110.055. Structure annealed in 73 s, f = 122.311. Structure annealed in 71 s, f = 111.361. Structure annealed in 75 s, f = 100.651. Structure annealed in 72 s, f = 91.3620. Structure annealed in 72 s, f = 107.039. Structure annealed in 73 s, f = 131.489. Structure annealed in 70 s, f = 80.3874. Structure annealed in 75 s, f = 133.747. Structure annealed in 71 s, f = 99.1257. Structure annealed in 72 s, f = 125.688. Structure annealed in 70 s, f = 133.712. Structure annealed in 72 s, f = 99.8630. Structure annealed in 71 s, f = 81.4667. Structure annealed in 71 s, f = 126.892. Structure annealed in 73 s, f = 105.544. Structure annealed in 73 s, f = 134.812. Structure annealed in 74 s, f = 139.165. Structure annealed in 72 s, f = 94.6887. Structure annealed in 74 s, f = 99.9342. Structure annealed in 74 s, f = 101.923. Structure annealed in 73 s, f = 117.509. Structure annealed in 74 s, f = 115.148. Structure annealed in 71 s, f = 101.650. Structure annealed in 73 s, f = 77.3660. Structure annealed in 72 s, f = 132.934. Structure annealed in 73 s, f = 122.048. Structure annealed in 70 s, f = 76.7037. Structure annealed in 72 s, f = 119.635. Structure annealed in 73 s, f = 123.489. Structure annealed in 72 s, f = 81.5529. Structure annealed in 73 s, f = 94.3020. Structure annealed in 73 s, f = 141.889. Structure annealed in 73 s, f = 101.068. Structure annealed in 72 s, f = 141.944. Structure annealed in 73 s, f = 118.305. Structure annealed in 73 s, f = 112.230. Structure annealed in 69 s, f = 79.7311. Structure annealed in 69 s, f = 110.801. Structure annealed in 69 s, f = 69.1383. Structure annealed in 69 s, f = 127.242. Structure annealed in 73 s, f = 118.547. Structure annealed in 70 s, f = 99.6925. Structure annealed in 73 s, f = 79.9328. Structure annealed in 73 s, f = 103.668. Structure annealed in 72 s, f = 101.127. Structure annealed in 72 s, f = 86.6626. Structure annealed in 72 s, f = 72.9375. Structure annealed in 71 s, f = 128.071. Structure annealed in 73 s, f = 93.1712. Structure annealed in 74 s, f = 124.196. Structure annealed in 73 s, f = 91.8732. Structure annealed in 71 s, f = 82.3481. Structure annealed in 75 s, f = 157.330. Structure annealed in 72 s, f = 138.936. Structure annealed in 73 s, f = 101.950. Structure annealed in 72 s, f = 69.5451. Structure annealed in 72 s, f = 65.2138. Structure annealed in 71 s, f = 111.634. Structure annealed in 71 s, f = 118.303. Structure annealed in 70 s, f = 80.7098. Structure annealed in 72 s, f = 79.8286. Structure annealed in 69 s, f = 84.8641. Structure annealed in 73 s, f = 91.4295. Structure annealed in 73 s, f = 148.838. Structure annealed in 72 s, f = 109.646. Structure annealed in 71 s, f = 135.449. Structure annealed in 72 s, f = 87.5185. Structure annealed in 70 s, f = 104.833. Structure annealed in 71 s, f = 81.9713. Structure annealed in 69 s, f = 88.3503. Structure annealed in 71 s, f = 80.4658. Structure annealed in 73 s, f = 174.065. Structure annealed in 72 s, f = 102.580. Structure annealed in 74 s, f = 91.0892. Structure annealed in 73 s, f = 81.3977. Structure annealed in 72 s, f = 99.0493. Structure annealed in 72 s, f = 106.701. Structure annealed in 72 s, f = 128.117. Structure annealed in 73 s, f = 105.630. Structure annealed in 73 s, f = 88.4320. Structure annealed in 71 s, f = 89.1419. Structure annealed in 72 s, f = 97.9234. Structure annealed in 73 s, f = 119.147. Structure annealed in 74 s, f = 113.272. Structure annealed in 70 s, f = 86.7345. Structure annealed in 71 s, f = 99.8673. Structure annealed in 70 s, f = 95.8769. Structure annealed in 70 s, f = 87.2053. 100 structures finished in 3577 s (35 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 65.21 8 62.2 1.55 51 49.1 0.62 49 660.5 33.09 2 69.14 10 60.9 1.51 45 39.6 0.54 50 706.4 41.51 3 69.55 9 61.2 1.36 47 48.6 0.80 47 674.3 37.46 4 72.94 13 58.7 1.90 53 48.7 0.51 56 839.0 34.21 5 76.70 13 67.7 1.37 63 50.6 0.56 41 634.9 51.20 6 77.37 15 66.6 1.43 50 45.1 0.56 49 703.3 44.75 7 78.91 11 58.2 2.09 51 44.7 0.48 49 834.8 43.97 8 79.73 15 60.0 1.81 46 41.7 0.52 43 779.3 57.97 9 79.83 13 60.6 1.54 63 52.3 0.54 46 758.0 49.25 10 79.93 11 66.2 1.74 63 55.1 0.89 43 648.8 61.44 11 80.39 11 67.3 1.56 46 41.7 0.49 39 733.0 65.04 12 80.47 15 68.5 2.26 61 49.1 0.50 46 690.1 30.86 13 80.71 13 64.5 1.51 53 45.8 0.49 48 840.8 44.61 14 81.40 16 65.6 2.12 59 47.1 0.64 47 722.6 33.13 15 81.47 13 65.0 1.70 57 44.5 0.50 49 796.9 39.98 16 81.55 17 63.0 1.56 60 47.4 0.64 62 898.3 35.07 17 81.97 9 64.9 1.74 72 53.6 0.65 48 712.5 50.81 18 82.35 14 66.7 1.37 81 58.0 0.76 46 759.0 35.37 19 84.86 15 61.8 2.52 56 43.7 0.78 43 785.7 49.51 20 86.66 12 66.9 1.41 63 47.3 0.84 57 941.2 38.71 Ave 78.56 13 63.8 1.70 57 47.7 0.62 48 756.0 43.90 +/- 5.28 2 3.1 0.32 9 4.5 0.13 5 81.6 9.62 Min 65.21 8 58.2 1.36 45 39.6 0.48 39 634.9 30.86 Max 86.66 17 68.5 2.52 81 58.0 0.89 62 941.2 65.04 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, 110 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, 923 upper limits, 4891 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 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 : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 418 with multiple volume contributions : 632 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 902 with assignment : 995 with unique assignment : 512 with multiple assignment : 483 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 : 995 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 4.3 HA GLU- 18 3.1 HB3 GLU- 18 4.2 HE3 LYS+ 20 2.5 HA2 GLY 30 2.9 QB ALA 33 4.5 HG3 GLU- 45 2.6 QG2 VAL 62 6.6 HN LYS+ 66 2.8 QD1 ILE 68 4.8 HB3 SER 69 3.0 QB ALA 70 2.5 QD1 LEU 74 5.0 HG3 ARG+ 84 4.4 HB2 PRO 86 4.6 HG3 PRO 86 3.2 HG LEU 90 4.0 QG2 VAL 94 3.0 HA THR 95 2.7 HA MET 97 3.0 QG1 VAL 99 2.9 QD1 ILE 100 6.0 QG2 ILE 101 6.2 QD1 ILE 101 5.9 HB2 PRO 104 3.1 HA THR 106 3.4 QG2 THR 106 3.9 HG3 LYS+ 108 6.0 HA LYS+ 113 2.9 HB2 ASP- 115 3.2 QG2 VAL 125 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 12 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 44 with multiple volume contributions : 34 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 57 with multiple assignment : 29 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 : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 121 without assignment possibility : 255 with one assignment possibility : 37 with multiple assignment possibilities : 717 with given assignment possibilities : 0 with unique volume contribution : 394 with multiple volume contributions : 360 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 337 with assignment : 793 with unique assignment : 495 with multiple assignment : 298 with reference assignment : 618 with identical reference assignment : 405 with compatible reference assignment : 165 with incompatible reference assignment : 23 with additional reference assignment : 25 with additional assignment : 200 Atoms with eliminated volume contribution > 2.5: HN SER 27 4.0 HB3 GLU- 50 3.1 HN SER 69 4.5 HN LYS+ 113 3.5 HA ASP- 115 3.2 HN VAL 122 3.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2902 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.50E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 310 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.61E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1668 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4880 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2781 of 4646 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.39E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 799 upper limits added, 1/361 at lower/upper bound, average 5.10 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 799 upper limits, 1621 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 34 4.3% 4.00-4.99 A: 219 27.4% 5.00-5.99 A: 543 68.0% 6.00- A: 0 0.0% All: 799 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 303 of 4646 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.02E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/28 at lower/upper bound, average 5.15 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 71 upper limits, 132 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 2.8% 4.00-4.99 A: 21 29.6% 5.00-5.99 A: 48 67.6% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1562 of 4646 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 631 upper limits added, 0/22 at lower/upper bound, average 4.32 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 631 upper limits, 1048 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 166 26.3% 4.00-4.99 A: 399 63.2% 5.00-5.99 A: 63 10.0% 6.00- A: 0 0.0% All: 631 100.0% - candid: distance delete 1048 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 799 upper limits, 1621 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 71 upper limits, 132 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 631 upper limits, 1048 assignments. - candid: distance unique 147 duplicate distance constraints deleted. - candid: distance multiple 445 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 846 upper limits, 1900 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.2% 3.00-3.99 A: 127 15.0% 4.00-4.99 A: 340 40.2% 5.00-5.99 A: 377 44.6% 6.00- A: 0 0.0% All: 846 100.0% - 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, 110 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 846 upper limits, 1900 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 51 s, f = 158.212. Structure annealed in 51 s, f = 136.524. Structure annealed in 51 s, f = 200.957. Structure annealed in 52 s, f = 179.929. Structure annealed in 51 s, f = 164.130. Structure annealed in 52 s, f = 179.375. Structure annealed in 50 s, f = 146.388. Structure annealed in 50 s, f = 145.408. Structure annealed in 52 s, f = 154.689. Structure annealed in 50 s, f = 167.514. Structure annealed in 50 s, f = 239.320. Structure annealed in 49 s, f = 181.318. Structure annealed in 49 s, f = 132.414. Structure annealed in 50 s, f = 113.838. Structure annealed in 52 s, f = 142.089. Structure annealed in 51 s, f = 109.340. Structure annealed in 50 s, f = 126.424. Structure annealed in 51 s, f = 130.788. Structure annealed in 50 s, f = 128.084. Structure annealed in 50 s, f = 136.836. Structure annealed in 52 s, f = 165.775. Structure annealed in 52 s, f = 161.010. Structure annealed in 48 s, f = 112.607. Structure annealed in 53 s, f = 123.618. Structure annealed in 51 s, f = 208.846. Structure annealed in 51 s, f = 242.239. Structure annealed in 52 s, f = 198.624. Structure annealed in 50 s, f = 157.156. Structure annealed in 51 s, f = 200.559. Structure annealed in 51 s, f = 128.346. Structure annealed in 51 s, f = 147.008. Structure annealed in 51 s, f = 162.592. Structure annealed in 50 s, f = 162.154. Structure annealed in 50 s, f = 141.468. Structure annealed in 52 s, f = 140.305. Structure annealed in 52 s, f = 147.284. Structure annealed in 49 s, f = 132.785. Structure annealed in 50 s, f = 125.844. Structure annealed in 52 s, f = 168.867. Structure annealed in 51 s, f = 198.701. Structure annealed in 50 s, f = 136.061. Structure annealed in 50 s, f = 174.278. Structure annealed in 51 s, f = 139.815. Structure annealed in 51 s, f = 179.119. Structure annealed in 51 s, f = 185.303. Structure annealed in 52 s, f = 159.299. Structure annealed in 51 s, f = 135.200. Structure annealed in 49 s, f = 172.888. Structure annealed in 50 s, f = 164.916. Structure annealed in 52 s, f = 217.914. Structure annealed in 51 s, f = 157.787. Structure annealed in 49 s, f = 128.727. Structure annealed in 51 s, f = 217.085. Structure annealed in 50 s, f = 189.176. Structure annealed in 52 s, f = 183.866. Structure annealed in 52 s, f = 141.363. Structure annealed in 52 s, f = 151.173. Structure annealed in 50 s, f = 165.307. Structure annealed in 49 s, f = 135.587. Structure annealed in 53 s, f = 152.719. Structure annealed in 51 s, f = 135.544. Structure annealed in 52 s, f = 170.336. Structure annealed in 50 s, f = 170.953. Structure annealed in 51 s, f = 158.774. Structure annealed in 52 s, f = 124.118. Structure annealed in 50 s, f = 179.512. Structure annealed in 52 s, f = 126.039. Structure annealed in 50 s, f = 207.930. Structure annealed in 50 s, f = 161.050. Structure annealed in 52 s, f = 128.154. Structure annealed in 52 s, f = 222.319. Structure annealed in 51 s, f = 143.774. Structure annealed in 51 s, f = 136.446. Structure annealed in 50 s, f = 135.996. Structure annealed in 51 s, f = 130.325. Structure annealed in 50 s, f = 120.213. Structure annealed in 51 s, f = 162.020. Structure annealed in 50 s, f = 137.048. Structure annealed in 51 s, f = 251.764. Structure annealed in 51 s, f = 181.578. Structure annealed in 52 s, f = 143.746. Structure annealed in 50 s, f = 136.006. Structure annealed in 51 s, f = 160.974. Structure annealed in 49 s, f = 192.075. Structure annealed in 49 s, f = 197.250. Structure annealed in 50 s, f = 180.279. Structure annealed in 50 s, f = 181.797. Structure annealed in 51 s, f = 186.087. Structure annealed in 51 s, f = 156.106. Structure annealed in 52 s, f = 180.407. Structure annealed in 51 s, f = 135.335. Structure annealed in 50 s, f = 159.237. Structure annealed in 50 s, f = 146.988. Structure annealed in 50 s, f = 197.667. Structure annealed in 51 s, f = 232.315. Structure annealed in 50 s, f = 153.282. Structure annealed in 51 s, f = 131.227. Structure annealed in 51 s, f = 134.409. Structure annealed in 49 s, f = 147.670. Structure annealed in 49 s, f = 141.817. 100 structures finished in 2481 s (24 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 1 109.34 42 78.1 1.99 77 54.1 0.53 54 957.9 55.56 2 112.61 45 75.8 2.01 71 55.2 0.69 52 959.3 57.23 3 113.84 50 84.0 1.98 85 56.8 0.57 53 895.2 41.36 4 120.21 53 78.6 1.75 82 65.5 0.62 52 999.3 48.51 5 123.62 53 81.7 1.86 86 64.4 0.81 49 951.0 54.85 6 124.12 60 86.8 2.01 111 67.5 0.70 59 1025.7 44.74 7 125.84 49 81.6 1.69 93 65.9 0.54 59 1095.8 66.76 8 126.04 53 84.7 2.14 104 71.6 0.77 58 976.1 46.80 9 126.42 53 83.2 2.11 95 64.9 0.61 62 1027.3 45.50 10 128.08 44 85.5 2.62 109 68.9 0.58 68 1145.8 48.39 11 128.15 51 85.7 2.19 92 65.4 0.71 61 1069.4 49.03 12 128.35 61 91.7 2.20 92 60.8 0.68 54 966.5 52.16 13 128.73 57 81.3 1.58 92 67.5 0.80 56 1097.3 53.92 14 130.33 53 87.2 1.82 87 64.2 0.65 53 1022.2 49.03 15 130.79 56 85.3 2.37 92 63.7 0.61 62 1134.9 48.57 16 131.23 48 79.6 1.62 103 70.6 0.85 56 1103.4 42.21 17 132.41 54 81.3 2.48 113 69.5 0.70 56 1041.4 54.08 18 132.79 53 85.1 2.07 91 61.6 0.72 57 1069.2 43.95 19 134.41 54 86.8 1.98 110 71.5 0.76 63 1106.0 42.48 20 135.20 58 96.9 2.17 115 72.3 0.83 53 878.3 58.38 Ave 126.12 52 84.1 2.03 95 65.1 0.69 57 1026.1 50.18 +/- 7.00 5 4.7 0.26 12 5.2 0.10 5 75.1 6.28 Min 109.34 42 75.8 1.58 71 54.1 0.53 49 878.3 41.36 Max 135.20 61 96.9 2.62 115 72.3 0.85 68 1145.8 66.76 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, 110 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, 846 upper limits, 1900 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 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 : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 449 with multiple volume contributions : 601 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 901 with assignment : 996 with unique assignment : 530 with multiple assignment : 466 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 : 996 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 4.1 QD2 LEU 17 2.8 HA GLU- 18 3.0 HB3 GLU- 18 4.2 HA2 GLY 30 4.3 QB ALA 33 5.9 HA LYS+ 44 2.7 HG3 GLU- 45 2.6 HG2 GLU- 56 2.5 QG2 VAL 62 5.1 HN LYS+ 66 3.0 QD1 ILE 68 5.2 HB3 SER 69 3.0 HA VAL 73 2.7 QD1 LEU 74 5.0 HB3 LYS+ 81 2.7 HG3 ARG+ 84 3.4 HB2 PRO 86 5.3 HG3 PRO 86 3.0 HG LEU 90 4.1 QG2 VAL 94 4.0 HA THR 95 2.7 HA MET 97 2.7 HB3 MET 97 2.6 HB VAL 99 2.5 QG1 VAL 99 2.9 QD1 ILE 100 6.0 QG2 ILE 101 7.0 QD1 ILE 101 4.0 HB2 PRO 104 3.1 HA THR 106 3.6 QG2 THR 106 3.9 HG3 LYS+ 108 6.0 HB2 LYS+ 113 3.9 HB2 ASP- 115 3.8 QG2 VAL 125 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 12 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 46 with multiple volume contributions : 32 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 58 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 : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 121 without assignment possibility : 255 with one assignment possibility : 37 with multiple assignment possibilities : 717 with given assignment possibilities : 0 with unique volume contribution : 408 with multiple volume contributions : 346 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 342 with assignment : 788 with unique assignment : 505 with multiple assignment : 283 with reference assignment : 618 with identical reference assignment : 406 with compatible reference assignment : 163 with incompatible reference assignment : 25 with additional reference assignment : 24 with additional assignment : 194 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HB3 GLU- 50 3.2 HN SER 69 3.5 HN SER 77 2.8 QG2 THR 106 2.7 HN LYS+ 113 4.3 HN MET 118 2.5 HN VAL 122 5.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2750 of 4591 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.00E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 292 of 4591 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.76E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1549 of 4591 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.95E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4591 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2545 of 4292 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.99E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 731 upper limits added, 1/48 at lower/upper bound, average 4.44 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 731 upper limits, 1317 assignments. - candid: caltab Distance constraints: -2.99 A: 15 2.1% 3.00-3.99 A: 180 24.6% 4.00-4.99 A: 372 50.9% 5.00-5.99 A: 164 22.4% 6.00- A: 0 0.0% All: 731 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 284 of 4292 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 66 upper limits added, 0/0 at lower/upper bound, average 4.34 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 66 upper limits, 108 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 17 25.8% 4.00-4.99 A: 44 66.7% 5.00-5.99 A: 5 7.6% 6.00- A: 0 0.0% All: 66 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1463 of 4292 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 616 upper limits added, 0/18 at lower/upper bound, average 4.23 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 616 upper limits, 934 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 190 30.8% 4.00-4.99 A: 373 60.6% 5.00-5.99 A: 48 7.8% 6.00- A: 0 0.0% All: 616 100.0% - candid: distance delete 934 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 731 upper limits, 1317 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 66 upper limits, 108 assignments. - candid: distance unique 64 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 616 upper limits, 934 assignments. - candid: distance unique 151 duplicate distance constraints deleted. - candid: distance multiple 403 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 795 upper limits, 1492 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 220 27.7% 4.00-4.99 A: 432 54.3% 5.00-5.99 A: 137 17.2% 6.00- A: 0 0.0% All: 795 100.0% - 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, 110 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 795 upper limits, 1492 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 47 s, f = 71.4882. Structure annealed in 45 s, f = 62.0229. Structure annealed in 46 s, f = 54.2586. Structure annealed in 46 s, f = 47.4426. Structure annealed in 46 s, f = 92.0676. Structure annealed in 45 s, f = 102.032. Structure annealed in 46 s, f = 93.4377. Structure annealed in 45 s, f = 77.9743. Structure annealed in 45 s, f = 79.5571. Structure annealed in 45 s, f = 77.6917. Structure annealed in 46 s, f = 117.220. Structure annealed in 46 s, f = 83.0834. Structure annealed in 46 s, f = 59.5660. Structure annealed in 46 s, f = 92.2433. Structure annealed in 45 s, f = 69.6804. Structure annealed in 47 s, f = 67.2560. Structure annealed in 46 s, f = 53.7667. Structure annealed in 45 s, f = 50.2289. Structure annealed in 46 s, f = 72.8415. Structure annealed in 43 s, f = 59.2045. Structure annealed in 46 s, f = 104.193. Structure annealed in 45 s, f = 87.8136. Structure annealed in 44 s, f = 65.9238. Structure annealed in 44 s, f = 67.7945. Structure annealed in 46 s, f = 56.1172. Structure annealed in 47 s, f = 58.6363. Structure annealed in 44 s, f = 79.3120. Structure annealed in 46 s, f = 60.1239. Structure annealed in 46 s, f = 44.7568. Structure annealed in 44 s, f = 62.3131. Structure annealed in 46 s, f = 65.3877. Structure annealed in 44 s, f = 58.0554. Structure annealed in 45 s, f = 115.380. Structure annealed in 45 s, f = 62.8344. Structure annealed in 47 s, f = 84.3808. Structure annealed in 46 s, f = 69.6446. Structure annealed in 46 s, f = 50.5674. Structure annealed in 46 s, f = 87.3161. Structure annealed in 45 s, f = 83.9830. Structure annealed in 46 s, f = 51.5271. Structure annealed in 47 s, f = 71.6465. Structure annealed in 47 s, f = 49.9795. Structure annealed in 44 s, f = 56.0123. Structure annealed in 47 s, f = 79.6967. Structure annealed in 45 s, f = 57.6088. Structure annealed in 46 s, f = 116.703. Structure annealed in 46 s, f = 54.5765. Structure annealed in 46 s, f = 71.3841. Structure annealed in 47 s, f = 65.3779. Structure annealed in 46 s, f = 72.1560. Structure annealed in 46 s, f = 87.3186. Structure annealed in 46 s, f = 74.2834. Structure annealed in 46 s, f = 47.5286. Structure annealed in 46 s, f = 95.5479. Structure annealed in 47 s, f = 53.7638. Structure annealed in 45 s, f = 85.3845. Structure annealed in 45 s, f = 51.5260. Structure annealed in 45 s, f = 78.5371. Structure annealed in 48 s, f = 55.7192. Structure annealed in 45 s, f = 63.2361. Structure annealed in 45 s, f = 82.8430. Structure annealed in 46 s, f = 52.2211. Structure annealed in 46 s, f = 68.6203. Structure annealed in 46 s, f = 68.1151. Structure annealed in 45 s, f = 46.2133. Structure annealed in 45 s, f = 53.8346. Structure annealed in 47 s, f = 54.3319. Structure annealed in 44 s, f = 52.6464. Structure annealed in 47 s, f = 94.6582. Structure annealed in 45 s, f = 55.6319. Structure annealed in 45 s, f = 109.028. Structure annealed in 46 s, f = 83.7772. Structure annealed in 46 s, f = 47.5762. Structure annealed in 44 s, f = 55.5003. Structure annealed in 45 s, f = 55.9543. Structure annealed in 46 s, f = 69.6137. Structure annealed in 46 s, f = 90.3853. Structure annealed in 47 s, f = 59.6701. Structure annealed in 47 s, f = 71.0895. Structure annealed in 46 s, f = 71.8672. Structure annealed in 48 s, f = 65.1823. Structure annealed in 44 s, f = 56.1092. Structure annealed in 46 s, f = 113.323. Structure annealed in 45 s, f = 74.5235. Structure annealed in 47 s, f = 92.6770. Structure annealed in 46 s, f = 114.775. Structure annealed in 46 s, f = 111.993. Structure annealed in 47 s, f = 70.5783. Structure annealed in 46 s, f = 67.6676. Structure annealed in 45 s, f = 49.1945. Structure annealed in 47 s, f = 102.213. Structure annealed in 46 s, f = 70.3248. Structure annealed in 47 s, f = 79.2353. Structure annealed in 46 s, f = 55.7059. Structure annealed in 44 s, f = 68.7242. Structure annealed in 47 s, f = 87.6122. Structure annealed in 46 s, f = 43.2320. Structure annealed in 47 s, f = 90.8841. Structure annealed in 46 s, f = 107.618. Structure annealed in 45 s, f = 41.0767. 100 structures finished in 2266 s (22 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.08 58 43.4 1.11 23 29.5 0.51 44 647.2 25.55 2 43.23 60 43.2 1.21 36 30.9 0.58 36 517.0 32.46 3 44.76 61 46.4 1.32 30 30.5 0.47 45 684.6 24.57 4 46.21 66 47.7 0.93 38 32.6 0.53 42 636.5 37.78 5 47.44 65 48.9 1.35 28 34.7 0.49 41 592.6 25.92 6 47.53 69 48.4 1.14 30 31.6 0.56 43 622.4 29.06 7 47.58 56 44.2 1.30 26 27.2 0.53 45 735.2 32.06 8 49.19 73 51.7 1.27 27 31.9 0.61 41 574.9 29.41 9 49.98 54 44.0 1.72 24 29.1 0.51 45 707.6 32.20 10 50.23 62 51.0 1.44 34 32.7 0.45 46 635.0 26.18 11 50.57 58 46.8 1.20 31 37.0 0.48 47 753.8 36.55 12 51.53 58 46.0 1.24 42 37.4 0.64 51 786.9 25.08 13 51.53 64 52.9 1.47 35 34.4 0.44 44 591.0 27.61 14 52.22 67 45.6 1.30 43 38.8 0.40 49 736.9 30.98 15 52.65 65 52.9 1.16 28 30.7 0.65 40 658.1 29.73 16 53.76 68 51.5 1.26 27 33.0 0.43 48 742.1 33.77 17 53.77 72 55.1 1.31 31 34.8 0.71 49 651.2 40.19 18 53.83 75 53.8 1.21 40 38.1 0.54 49 609.5 30.16 19 54.26 76 54.7 1.55 30 33.8 0.63 38 600.9 32.81 20 54.33 81 54.7 1.00 48 38.6 0.54 47 678.1 28.71 Ave 49.78 65 49.1 1.27 33 33.4 0.53 45 658.1 30.54 +/- 3.76 7 4.0 0.18 7 3.3 0.08 4 67.9 4.20 Min 41.08 54 43.2 0.93 23 27.2 0.40 36 517.0 24.57 Max 54.33 81 55.1 1.72 48 38.8 0.71 51 786.9 40.19 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, 110 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, 795 upper limits, 1492 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 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 : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 547 with multiple volume contributions : 503 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 912 with assignment : 985 with unique assignment : 608 with multiple assignment : 377 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 : 985 Atoms with eliminated volume contribution > 2.5: HA GLU- 18 2.7 HB3 GLU- 18 4.2 HA2 GLY 30 4.9 HG2 LYS+ 32 3.4 QB ALA 33 5.3 HA LYS+ 44 2.9 QG2 VAL 62 5.3 HN LYS+ 66 2.9 QD1 ILE 68 5.1 HB3 SER 69 3.5 QB ALA 70 2.8 HA VAL 73 3.1 QD1 LEU 74 5.0 HB3 LYS+ 81 2.6 HG3 ARG+ 84 3.2 HB2 PRO 86 4.5 HG3 PRO 86 2.6 HA SER 88 3.1 HG LEU 90 4.7 QD1 LEU 90 2.9 QG2 VAL 94 5.0 HA MET 97 4.1 HB3 MET 97 5.8 QG1 VAL 99 4.0 QD1 ILE 100 6.0 QG2 ILE 101 8.0 QD1 ILE 101 5.7 HB2 PRO 104 3.5 HA THR 106 2.7 QG2 THR 106 3.9 HG3 LYS+ 108 5.9 HB2 LYS+ 113 3.9 HA ASP- 115 3.0 HB2 ASP- 115 3.2 QG2 VAL 125 4.0 HB3 MET 126 2.7 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 12 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 48 with multiple volume contributions : 30 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 159 with assignment : 82 with unique assignment : 60 with multiple assignment : 22 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 : 1130 with diagonal assignment : 121 without assignment possibility : 255 with one assignment possibility : 37 with multiple assignment possibilities : 717 with given assignment possibilities : 0 with unique volume contribution : 472 with multiple volume contributions : 282 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 341 with assignment : 789 with unique assignment : 559 with multiple assignment : 230 with reference assignment : 618 with identical reference assignment : 437 with compatible reference assignment : 132 with incompatible reference assignment : 25 with additional reference assignment : 24 with additional assignment : 195 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HB3 GLU- 50 3.5 HN SER 69 3.8 HN SER 77 3.0 HA SER 88 2.8 QG2 THR 106 2.6 HN LYS+ 113 3.4 HN LYS+ 117 2.6 HN VAL 122 5.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2486 of 4194 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.43E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 273 of 4194 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1435 of 4194 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.27E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4194 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2387 of 4044 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.49E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 738 upper limits added, 2/17 at lower/upper bound, average 4.24 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 738 upper limits, 1166 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.8% 3.00-3.99 A: 249 33.7% 4.00-4.99 A: 361 48.9% 5.00-5.99 A: 105 14.2% 6.00- A: 0 0.0% All: 738 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 273 of 4044 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 66 upper limits added, 0/0 at lower/upper bound, average 4.25 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 66 upper limits, 97 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 20 30.3% 4.00-4.99 A: 44 66.7% 5.00-5.99 A: 1 1.5% 6.00- A: 0 0.0% All: 66 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1384 of 4044 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.76E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 621 upper limits added, 0/29 at lower/upper bound, average 4.44 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 621 upper limits, 860 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 117 18.8% 4.00-4.99 A: 417 67.1% 5.00-5.99 A: 85 13.7% 6.00- A: 0 0.0% All: 621 100.0% - candid: distance delete 860 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 738 upper limits, 1166 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 66 upper limits, 97 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, 621 upper limits, 860 assignments. - candid: distance unique 175 duplicate distance constraints deleted. - candid: distance multiple 413 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 774 upper limits, 1269 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.3% 3.00-3.99 A: 194 25.1% 4.00-4.99 A: 451 58.3% 5.00-5.99 A: 119 15.4% 6.00- A: 0 0.0% All: 774 100.0% - 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, 110 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 774 upper limits, 1269 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 43 s, f = 65.9339. Structure annealed in 43 s, f = 50.1828. Structure annealed in 44 s, f = 132.924. Structure annealed in 46 s, f = 57.9704. Structure annealed in 44 s, f = 130.859. Structure annealed in 44 s, f = 51.2440. Structure annealed in 44 s, f = 118.478. Structure annealed in 44 s, f = 66.8193. Structure annealed in 47 s, f = 60.1459. Structure annealed in 44 s, f = 115.216. Structure annealed in 44 s, f = 49.5409. Structure annealed in 43 s, f = 111.041. Structure annealed in 45 s, f = 50.4025. Structure annealed in 43 s, f = 48.9551. Structure annealed in 44 s, f = 79.9390. Structure annealed in 45 s, f = 166.743. Structure annealed in 45 s, f = 64.5761. Structure annealed in 46 s, f = 67.3422. Structure annealed in 45 s, f = 147.221. Structure annealed in 44 s, f = 96.5584. Structure annealed in 44 s, f = 54.4946. Structure annealed in 44 s, f = 101.161. Structure annealed in 45 s, f = 53.9133. Structure annealed in 46 s, f = 96.0704. Structure annealed in 44 s, f = 114.837. Structure annealed in 46 s, f = 156.759. Structure annealed in 46 s, f = 145.606. Structure annealed in 45 s, f = 67.9732. Structure annealed in 45 s, f = 194.073. Structure annealed in 46 s, f = 119.886. Structure annealed in 45 s, f = 99.7320. Structure annealed in 45 s, f = 73.6736. Structure annealed in 44 s, f = 71.3685. Structure annealed in 45 s, f = 52.9133. Structure annealed in 44 s, f = 59.8574. Structure annealed in 44 s, f = 55.2104. Structure annealed in 44 s, f = 61.7473. Structure annealed in 46 s, f = 198.162. Structure annealed in 46 s, f = 63.8980. Structure annealed in 46 s, f = 60.2343. Structure annealed in 43 s, f = 98.6478. Structure annealed in 45 s, f = 49.1301. Structure annealed in 45 s, f = 83.1798. Structure annealed in 45 s, f = 104.692. Structure annealed in 45 s, f = 80.7141. Structure annealed in 46 s, f = 47.1742. Structure annealed in 45 s, f = 57.0864. Structure annealed in 44 s, f = 94.7885. Structure annealed in 44 s, f = 84.2079. Structure annealed in 45 s, f = 56.0105. Structure annealed in 46 s, f = 52.7423. Structure annealed in 45 s, f = 167.234. Structure annealed in 43 s, f = 133.257. Structure annealed in 45 s, f = 87.5413. Structure annealed in 45 s, f = 121.010. Structure annealed in 45 s, f = 54.3145. Structure annealed in 45 s, f = 113.332. Structure annealed in 45 s, f = 60.7442. Structure annealed in 46 s, f = 109.668. Structure annealed in 44 s, f = 45.9626. Structure annealed in 44 s, f = 42.6544. Structure annealed in 47 s, f = 65.4939. Structure annealed in 42 s, f = 44.5168. Structure annealed in 44 s, f = 59.5870. Structure annealed in 45 s, f = 113.337. Structure annealed in 45 s, f = 127.408. Structure annealed in 45 s, f = 72.3379. Structure annealed in 46 s, f = 61.0783. Structure annealed in 45 s, f = 55.9460. Structure annealed in 44 s, f = 61.3106. Structure annealed in 43 s, f = 51.1214. Structure annealed in 46 s, f = 123.122. Structure annealed in 43 s, f = 54.3741. Structure annealed in 45 s, f = 149.005. Structure annealed in 45 s, f = 55.9481. Structure annealed in 44 s, f = 80.3793. Structure annealed in 44 s, f = 71.6669. Structure annealed in 44 s, f = 69.0882. Structure annealed in 46 s, f = 86.2575. Structure annealed in 45 s, f = 81.9100. Structure annealed in 43 s, f = 48.1478. Structure annealed in 46 s, f = 69.3291. Structure annealed in 47 s, f = 95.6966. Structure annealed in 45 s, f = 79.5009. Structure annealed in 45 s, f = 115.123. Structure annealed in 45 s, f = 131.649. Structure annealed in 46 s, f = 106.524. Structure annealed in 45 s, f = 102.988. Structure annealed in 45 s, f = 88.0105. Structure annealed in 44 s, f = 141.337. Structure annealed in 44 s, f = 90.9337. Structure annealed in 46 s, f = 125.324. Structure annealed in 45 s, f = 95.0414. Structure annealed in 44 s, f = 58.7624. Structure annealed in 44 s, f = 92.2368. Structure annealed in 44 s, f = 50.4441. Structure annealed in 45 s, f = 94.6651. Structure annealed in 44 s, f = 92.3753. Structure annealed in 44 s, f = 72.1503. Structure annealed in 43 s, f = 52.3894. 100 structures finished in 2218 s (22 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 42.65 124 47.6 1.00 28 27.6 0.39 42 594.8 24.72 2 44.52 122 47.8 1.46 26 29.0 0.57 45 645.3 29.15 3 45.96 127 49.3 1.20 29 28.6 0.61 43 609.9 27.77 4 47.17 130 48.7 1.31 33 31.3 0.53 40 590.2 32.56 5 48.15 121 47.2 1.16 38 31.5 0.48 46 664.4 26.50 6 48.96 122 49.5 1.11 32 33.7 0.44 46 619.1 31.39 7 49.13 124 48.2 1.20 49 35.6 0.50 44 641.9 31.41 8 49.54 113 47.1 1.49 30 30.4 0.48 53 695.8 34.13 9 50.18 128 48.5 1.12 30 32.4 0.51 49 734.1 31.90 10 50.40 120 51.9 1.73 34 30.3 0.49 44 613.3 26.36 11 50.44 121 48.7 1.55 32 32.4 0.46 43 650.5 24.94 12 51.12 137 53.5 0.98 31 33.2 0.56 38 606.0 32.16 13 51.24 118 49.1 1.86 30 32.5 0.53 43 622.8 36.72 14 52.39 128 49.9 1.23 37 31.9 0.45 44 670.5 38.46 15 52.74 119 47.0 1.14 41 33.4 0.39 46 721.0 30.44 16 53.01 137 52.3 1.10 40 36.6 0.56 42 691.8 31.12 17 53.91 124 51.0 1.24 30 31.2 0.45 48 711.0 40.58 18 54.31 113 46.0 1.55 30 33.5 0.56 43 739.4 33.49 19 54.37 145 58.6 1.26 29 34.9 0.52 41 617.6 23.94 20 54.49 130 51.1 1.37 54 39.0 0.56 34 607.8 31.65 Ave 50.24 125 49.6 1.30 34 32.4 0.50 44 652.4 30.97 +/- 3.25 8 2.8 0.23 7 2.7 0.06 4 47.1 4.38 Min 42.65 113 46.0 0.98 26 27.6 0.39 34 590.2 23.94 Max 54.49 145 58.6 1.86 54 39.0 0.61 53 739.4 40.58 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, 110 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, 774 upper limits, 1269 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 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 : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 622 with multiple volume contributions : 428 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 916 with assignment : 981 with unique assignment : 661 with multiple assignment : 320 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 : 981 Atoms with eliminated volume contribution > 2.5: HA GLU- 18 2.7 HB3 GLU- 18 5.2 HA2 GLY 30 4.4 HG2 LYS+ 32 3.5 QB ALA 33 4.7 HA LYS+ 44 2.9 HG2 GLU- 56 2.6 QG2 VAL 62 5.9 HN LYS+ 66 3.9 HB2 LYS+ 66 2.8 QD1 ILE 68 5.1 HB3 SER 69 3.0 QB ALA 70 3.5 HA VAL 73 3.1 QD1 LEU 74 6.0 HG3 ARG+ 84 4.9 HB2 PRO 86 4.9 HG3 PRO 86 2.7 HG LEU 90 4.6 QD1 LEU 90 2.9 QG2 VAL 94 4.9 HA MET 97 4.2 HB3 MET 97 5.5 QG1 VAL 99 3.9 QD1 ILE 100 5.9 QG2 ILE 101 7.0 QD1 ILE 101 4.8 HB2 PRO 104 3.0 HA THR 106 2.7 QG2 THR 106 3.9 HG3 LYS+ 108 5.9 HB2 LYS+ 113 3.2 HA ASP- 115 3.4 HB2 ASP- 115 3.6 QG2 VAL 125 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 12 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 55 with multiple volume contributions : 23 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 63 with multiple assignment : 18 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 HN VAL 47 2.9 Peaks: selected : 1130 with diagonal assignment : 121 without assignment possibility : 255 with one assignment possibility : 37 with multiple assignment possibilities : 717 with given assignment possibilities : 0 with unique volume contribution : 515 with multiple volume contributions : 239 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 345 with assignment : 785 with unique assignment : 594 with multiple assignment : 191 with reference assignment : 618 with identical reference assignment : 461 with compatible reference assignment : 105 with incompatible reference assignment : 24 with additional reference assignment : 28 with additional assignment : 195 Atoms with eliminated volume contribution > 2.5: HN SER 27 2.9 HB3 GLU- 50 3.2 HN SER 69 3.8 HN SER 77 2.9 HA SER 88 2.9 HA ASN 89 2.5 QG2 THR 106 3.5 HN LYS+ 113 3.1 HA PRO 116 2.7 HN VAL 122 4.6 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2352 of 3990 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.68E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 266 of 3990 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.65E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1372 of 3990 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.01E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3990 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2279 of 3877 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.99E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 740 upper limits added, 1/124 at lower/upper bound, average 4.69 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 740 upper limits, 1060 assignments. - candid: caltab Distance constraints: -2.99 A: 9 1.2% 3.00-3.99 A: 113 15.3% 4.00-4.99 A: 333 45.0% 5.00-5.99 A: 285 38.5% 6.00- A: 0 0.0% All: 740 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 265 of 3877 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.35E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/0 at lower/upper bound, average 4.41 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 65 upper limits, 88 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 18.5% 4.00-4.99 A: 46 70.8% 5.00-5.99 A: 7 10.8% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1333 of 3877 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.81E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 622 upper limits added, 0/132 at lower/upper bound, average 4.96 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 622 upper limits, 810 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 3.7% 4.00-4.99 A: 276 44.4% 5.00-5.99 A: 323 51.9% 6.00- A: 0 0.0% All: 622 100.0% - candid: distance delete 810 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 740 upper limits, 1060 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 65 upper limits, 88 assignments. - candid: distance unique 74 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 622 upper limits, 810 assignments. - candid: distance unique 184 duplicate distance constraints deleted. - candid: distance multiple 472 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 697 upper limits, 1038 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 62 8.9% 4.00-4.99 A: 281 40.3% 5.00-5.99 A: 350 50.2% 6.00- A: 0 0.0% All: 697 100.0% - 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, 110 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 697 upper limits, 1038 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 40 s, f = 52.4783. Structure annealed in 41 s, f = 124.507. Structure annealed in 42 s, f = 55.4991. Structure annealed in 40 s, f = 52.4304. Structure annealed in 40 s, f = 86.7177. Structure annealed in 40 s, f = 32.1610. Structure annealed in 39 s, f = 53.4560. Structure annealed in 39 s, f = 38.3174. Structure annealed in 41 s, f = 27.1718. Structure annealed in 40 s, f = 22.6334. Structure annealed in 41 s, f = 59.6047. Structure annealed in 39 s, f = 34.4550. Structure annealed in 40 s, f = 62.0972. Structure annealed in 40 s, f = 30.1504. Structure annealed in 40 s, f = 28.0230. Structure annealed in 40 s, f = 28.2012. Structure annealed in 39 s, f = 45.2500. Structure annealed in 40 s, f = 25.3604. Structure annealed in 40 s, f = 27.0801. Structure annealed in 40 s, f = 65.4266. Structure annealed in 39 s, f = 23.4439. Structure annealed in 39 s, f = 34.3531. Structure annealed in 41 s, f = 88.6083. Structure annealed in 40 s, f = 25.5054. Structure annealed in 40 s, f = 24.4958. Structure annealed in 40 s, f = 22.2339. Structure annealed in 41 s, f = 41.6616. Structure annealed in 41 s, f = 25.3806. Structure annealed in 40 s, f = 25.1254. Structure annealed in 41 s, f = 56.5347. Structure annealed in 40 s, f = 26.7950. Structure annealed in 40 s, f = 39.2992. Structure annealed in 40 s, f = 28.1067. Structure annealed in 40 s, f = 59.1814. Structure annealed in 41 s, f = 72.1136. Structure annealed in 41 s, f = 54.1117. Structure annealed in 40 s, f = 23.3927. Structure annealed in 41 s, f = 67.5385. Structure annealed in 41 s, f = 28.6543. Structure annealed in 41 s, f = 29.6594. Structure annealed in 41 s, f = 87.1433. Structure annealed in 40 s, f = 64.9893. Structure annealed in 41 s, f = 78.6592. Structure annealed in 40 s, f = 32.0244. Structure annealed in 40 s, f = 21.1807. Structure annealed in 41 s, f = 73.8238. Structure annealed in 41 s, f = 86.3353. Structure annealed in 41 s, f = 77.6754. Structure annealed in 40 s, f = 33.9222. Structure annealed in 41 s, f = 89.3611. Structure annealed in 41 s, f = 51.0430. Structure annealed in 41 s, f = 55.1692. Structure annealed in 41 s, f = 49.5700. Structure annealed in 41 s, f = 114.421. Structure annealed in 41 s, f = 90.6922. Structure annealed in 41 s, f = 88.8258. Structure annealed in 41 s, f = 28.8611. Structure annealed in 42 s, f = 135.734. Structure annealed in 41 s, f = 47.7911. Structure annealed in 40 s, f = 28.0088. Structure annealed in 41 s, f = 23.5483. Structure annealed in 41 s, f = 83.6156. Structure annealed in 40 s, f = 64.8430. Structure annealed in 40 s, f = 25.0031. Structure annealed in 40 s, f = 38.9641. Structure annealed in 39 s, f = 23.6563. Structure annealed in 40 s, f = 82.8658. Structure annealed in 39 s, f = 29.0170. Structure annealed in 40 s, f = 28.1372. Structure annealed in 39 s, f = 32.3823. Structure annealed in 40 s, f = 24.8051. Structure annealed in 40 s, f = 80.0754. Structure annealed in 41 s, f = 116.391. Structure annealed in 41 s, f = 80.3388. Structure annealed in 40 s, f = 59.6723. Structure annealed in 40 s, f = 37.3115. Structure annealed in 40 s, f = 60.4156. Structure annealed in 41 s, f = 49.8106. Structure annealed in 41 s, f = 46.3089. Structure annealed in 41 s, f = 28.8036. Structure annealed in 40 s, f = 35.9037. Structure annealed in 41 s, f = 64.0152. Structure annealed in 40 s, f = 34.8451. Structure annealed in 40 s, f = 31.4048. Structure annealed in 42 s, f = 24.2666. Structure annealed in 40 s, f = 19.8167. Structure annealed in 41 s, f = 43.0345. Structure annealed in 40 s, f = 110.166. Structure annealed in 40 s, f = 71.8877. Structure annealed in 40 s, f = 62.6389. Structure annealed in 40 s, f = 85.9688. Structure annealed in 41 s, f = 123.470. Structure annealed in 40 s, f = 80.1935. Structure annealed in 41 s, f = 25.9838. Structure annealed in 40 s, f = 72.1255. Structure annealed in 40 s, f = 25.6447. Structure annealed in 40 s, f = 82.1106. Structure annealed in 40 s, f = 33.0878. Structure annealed in 40 s, f = 68.9423. Structure annealed in 40 s, f = 70.3356. 100 structures finished in 1012 s (10 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 19.82 65 19.9 1.13 9 15.0 0.38 27 446.8 23.73 2 21.18 68 21.7 0.78 16 19.7 0.39 34 471.8 21.34 3 22.23 76 22.9 1.07 14 21.5 0.27 31 485.7 23.66 4 22.63 67 22.4 1.17 19 18.5 0.33 27 445.0 22.74 5 23.39 73 23.8 1.33 13 18.5 0.31 32 469.9 24.66 6 23.44 79 25.3 0.85 14 18.6 0.42 37 489.5 23.39 7 23.55 67 22.1 1.05 15 20.8 0.60 33 469.1 25.72 8 23.66 75 24.2 0.83 18 20.0 0.39 31 469.8 23.47 9 24.27 76 24.4 0.95 12 21.2 0.34 37 494.0 25.39 10 24.50 59 20.0 0.89 14 18.3 0.39 34 523.2 24.35 11 24.81 64 21.7 1.33 15 22.8 0.49 35 485.6 20.43 12 25.00 73 24.3 1.11 17 20.4 0.46 29 508.8 24.69 13 25.13 72 23.5 0.83 18 22.9 0.42 42 588.2 23.64 14 25.36 62 21.5 1.13 21 20.5 0.43 39 537.7 27.61 15 25.38 69 22.2 0.98 21 20.3 0.37 33 518.0 26.87 16 25.51 63 23.9 1.24 13 20.5 0.46 34 469.4 20.62 17 25.64 75 25.9 0.82 14 18.3 0.32 39 544.4 26.20 18 25.98 71 25.2 0.87 16 22.6 0.38 38 515.0 24.67 19 26.79 84 29.1 1.25 19 23.8 0.46 28 445.9 21.08 20 27.08 75 23.7 0.96 22 24.6 0.42 32 504.4 28.26 Ave 24.27 71 23.4 1.03 16 20.4 0.40 34 494.1 24.13 +/- 1.78 6 2.1 0.17 3 2.2 0.07 4 35.7 2.15 Min 19.82 59 19.9 0.78 9 15.0 0.27 27 445.0 20.43 Max 27.08 84 29.1 1.33 22 24.6 0.60 42 588.2 28.26 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, 110 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, 697 upper limits, 1038 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 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 *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1103 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 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 : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 1005 with multiple volume contributions : 0 eliminated by violation filter : 45 Peaks: selected : 1897 without assignment : 958 with assignment : 939 with unique assignment : 939 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 : 939 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.9 HA GLU- 18 2.6 QG2 ILE 29 2.9 HA2 GLY 30 3.1 QB ALA 33 4.2 HA LYS+ 44 2.9 HG3 GLU- 45 4.4 QG2 VAL 62 4.6 HN LYS+ 66 3.0 QD1 ILE 68 4.7 HB3 SER 69 2.8 QB ALA 70 2.8 HA VAL 73 4.1 QD1 LEU 74 5.9 HB2 PRO 86 5.4 HG3 PRO 86 2.6 HA SER 88 2.8 HG LEU 90 4.4 QD1 LEU 90 2.8 QG1 VAL 94 2.6 QG2 VAL 94 2.7 HA MET 97 5.8 HB3 MET 97 6.3 QG1 VAL 99 2.5 QD1 ILE 100 5.8 QG2 ILE 101 6.3 QD1 ILE 101 3.9 HB2 PRO 104 2.9 QG2 THR 106 3.5 HG3 LYS+ 108 4.7 HB2 LYS+ 113 3.8 QG2 VAL 125 3.0 HB3 MET 126 2.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 12 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 78 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 81 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 HN VAL 47 2.5 Peaks: selected : 1130 with diagonal assignment : 121 without assignment possibility : 255 with one assignment possibility : 37 with multiple assignment possibilities : 717 with given assignment possibilities : 0 with unique volume contribution : 737 with multiple volume contributions : 0 eliminated by violation filter : 17 Peaks: selected : 1130 without assignment : 371 with assignment : 759 with unique assignment : 759 with multiple assignment : 0 with reference assignment : 618 with identical reference assignment : 539 with compatible reference assignment : 0 with incompatible reference assignment : 46 with additional reference assignment : 33 with additional assignment : 174 Atoms with eliminated volume contribution > 2.5: HN LYS+ 32 2.9 HB3 GLU- 50 3.0 HN SER 69 3.6 HA SER 88 4.7 HN THR 96 3.6 QG2 THR 106 3.2 HN LYS+ 113 3.4 HN VAL 122 5.6 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 1897 of 3268 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.18E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 241 of 3268 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.90E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1130 of 3268 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.30E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3268 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 1897 of 3268 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 2.91E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 682 upper limits added, 1/103 at lower/upper bound, average 4.66 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 682 upper limits, 682 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 113 16.6% 4.00-4.99 A: 315 46.2% 5.00-5.99 A: 246 36.1% 6.00- A: 0 0.0% All: 682 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 241 of 3268 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 77 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.56E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 63 upper limits added, 0/0 at lower/upper bound, average 4.52 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 63 upper limits, 63 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 14.3% 4.00-4.99 A: 42 66.7% 5.00-5.99 A: 12 19.0% 6.00- A: 0 0.0% All: 63 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1130 of 3268 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1130 peaks, 716 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1130 peaks, 618 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.55E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 595 upper limits added, 0/112 at lower/upper bound, average 4.91 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 595 upper limits, 595 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 28 4.7% 4.00-4.99 A: 288 48.4% 5.00-5.99 A: 279 46.9% 6.00- A: 0 0.0% All: 595 100.0% - candid: distance delete 595 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 682 upper limits, 682 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 63 upper limits, 63 assignments. - candid: distance unique 104 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 595 upper limits, 595 assignments. - candid: distance unique 224 duplicate distance constraints deleted. - candid: distance multiple 432 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 580 upper limits, 580 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 54 9.3% 4.00-4.99 A: 251 43.3% 5.00-5.99 A: 271 46.7% 6.00- A: 0 0.0% All: 580 100.0% - 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, 110 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 580 upper limits, 580 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 35 s, f = 16.3231. Structure annealed in 35 s, f = 18.2224. Structure annealed in 35 s, f = 20.1087. Structure annealed in 36 s, f = 62.0259. Structure annealed in 37 s, f = 80.1984. Structure annealed in 36 s, f = 69.4408. Structure annealed in 35 s, f = 21.2954. Structure annealed in 36 s, f = 15.1829. Structure annealed in 35 s, f = 59.8801. Structure annealed in 36 s, f = 16.4081. Structure annealed in 37 s, f = 65.5633. Structure annealed in 35 s, f = 24.1436. Structure annealed in 35 s, f = 95.1615. Structure annealed in 35 s, f = 18.4875. Structure annealed in 35 s, f = 49.2862. Structure annealed in 35 s, f = 62.5789. Structure annealed in 35 s, f = 34.4373. Structure annealed in 35 s, f = 73.7131. Structure annealed in 35 s, f = 17.7626. Structure annealed in 35 s, f = 19.8382. Structure annealed in 35 s, f = 20.9702. Structure annealed in 36 s, f = 55.9600. Structure annealed in 35 s, f = 16.8721. Structure annealed in 35 s, f = 14.2099. Structure annealed in 35 s, f = 18.3349. Structure annealed in 35 s, f = 86.9610. Structure annealed in 35 s, f = 21.4556. Structure annealed in 35 s, f = 16.5050. Structure annealed in 36 s, f = 68.2630. Structure annealed in 35 s, f = 12.6714. Structure annealed in 36 s, f = 51.9305. Structure annealed in 35 s, f = 13.2992. Structure annealed in 35 s, f = 60.3100. Structure annealed in 36 s, f = 67.7522. Structure annealed in 35 s, f = 33.8423. Structure annealed in 35 s, f = 20.1522. Structure annealed in 35 s, f = 22.9260. Structure annealed in 35 s, f = 59.5412. Structure annealed in 36 s, f = 19.6484. Structure annealed in 35 s, f = 16.1000. Structure annealed in 35 s, f = 16.5686. Structure annealed in 35 s, f = 19.5642. Structure annealed in 35 s, f = 24.1904. Structure annealed in 36 s, f = 101.230. Structure annealed in 35 s, f = 64.3653. Structure annealed in 36 s, f = 60.7716. Structure annealed in 35 s, f = 15.4909. Structure annealed in 35 s, f = 21.2697. Structure annealed in 37 s, f = 59.2697. Structure annealed in 35 s, f = 55.8261. Structure annealed in 35 s, f = 25.1221. Structure annealed in 36 s, f = 15.3750. Structure annealed in 34 s, f = 18.7162. Structure annealed in 35 s, f = 13.2885. Structure annealed in 35 s, f = 61.2244. Structure annealed in 36 s, f = 59.5495. Structure annealed in 35 s, f = 25.4693. Structure annealed in 36 s, f = 62.2455. Structure annealed in 35 s, f = 13.7616. Structure annealed in 36 s, f = 92.2859. Structure annealed in 35 s, f = 23.0617. Structure annealed in 35 s, f = 64.6031. Structure annealed in 35 s, f = 13.4902. Structure annealed in 35 s, f = 25.8583. Structure annealed in 35 s, f = 15.6203. Structure annealed in 35 s, f = 44.6362. Structure annealed in 35 s, f = 18.4162. Structure annealed in 34 s, f = 19.9223. Structure annealed in 35 s, f = 25.0591. Structure annealed in 35 s, f = 17.4013. Structure annealed in 36 s, f = 27.9605. Structure annealed in 36 s, f = 49.9317. Structure annealed in 36 s, f = 60.2820. Structure annealed in 35 s, f = 31.2112. Structure annealed in 35 s, f = 19.7798. Structure annealed in 36 s, f = 24.9388. Structure annealed in 35 s, f = 15.8590. Structure annealed in 35 s, f = 62.0005. Structure annealed in 35 s, f = 21.9804. Structure annealed in 36 s, f = 91.3295. Structure annealed in 35 s, f = 17.0006. Structure annealed in 35 s, f = 17.9346. Structure annealed in 36 s, f = 53.4636. Structure annealed in 35 s, f = 42.7294. Structure annealed in 35 s, f = 22.6026. Structure annealed in 35 s, f = 17.4416. Structure annealed in 35 s, f = 16.8757. Structure annealed in 36 s, f = 21.1909. Structure annealed in 35 s, f = 57.4447. Structure annealed in 35 s, f = 15.6088. Structure annealed in 36 s, f = 52.4580. Structure annealed in 36 s, f = 101.434. Structure annealed in 36 s, f = 55.9342. Structure annealed in 35 s, f = 17.0990. Structure annealed in 36 s, f = 79.4332. Structure annealed in 35 s, f = 81.1721. Structure annealed in 36 s, f = 102.189. Structure annealed in 35 s, f = 59.4579. Structure annealed in 35 s, f = 18.2198. Structure annealed in 34 s, f = 13.0458. 100 structures finished in 890 s (8 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.67 45 12.9 0.81 0 10.0 0.20 30 431.9 20.38 2 13.05 54 14.3 0.80 6 13.2 0.33 23 373.9 21.10 3 13.29 44 14.2 0.80 5 12.0 0.28 27 362.3 21.32 4 13.30 47 14.8 0.80 6 12.2 0.44 20 356.0 24.61 5 13.49 42 13.3 0.81 7 11.6 0.28 26 383.9 21.59 6 13.76 44 13.1 0.82 4 10.7 0.31 24 389.4 20.80 7 14.21 54 16.2 0.82 5 13.0 0.28 25 370.4 22.63 8 15.18 53 15.7 0.87 8 13.5 0.53 24 388.1 21.22 9 15.38 48 14.9 0.81 5 11.6 0.25 33 442.5 26.56 10 15.49 48 14.9 0.81 8 12.2 0.30 27 400.4 23.23 11 15.61 57 17.3 0.81 5 12.7 0.39 25 397.5 24.19 12 15.62 43 15.0 0.81 9 17.0 0.32 28 413.7 18.64 13 15.86 56 16.5 0.81 7 13.6 0.38 29 401.8 23.30 14 16.10 50 15.3 0.80 7 11.9 0.33 26 409.9 25.73 15 16.32 48 16.4 0.80 5 11.2 0.27 30 455.1 22.04 16 16.41 57 17.5 1.00 7 14.7 0.47 30 387.0 20.26 17 16.50 54 16.0 0.82 4 13.1 0.38 34 476.4 26.15 18 16.57 52 17.2 0.82 5 12.8 0.39 28 411.6 26.47 19 16.87 48 15.2 0.81 7 15.0 0.36 28 449.6 24.61 20 16.88 54 16.4 0.86 8 14.0 0.34 28 419.5 22.80 Ave 15.13 50 15.4 0.82 6 12.8 0.34 27 406.0 22.88 +/- 1.37 5 1.3 0.04 2 1.6 0.08 3 31.5 2.23 Min 12.67 42 12.9 0.80 0 10.0 0.20 20 356.0 18.64 Max 16.88 57 17.5 1.00 9 17.0 0.53 34 476.4 26.56 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>