___________________________________________________________________ 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N ILE 19 124.781 124.781 0.862 5 HN ILE 19 8.970 8.966 0.938 6 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 3 HN SER 124 7.757 9.070 1.313 1 25 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 1175 2 -0.938 HN ILE 19 1175 3 -0.862 N ILE 19 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 52 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4143 of 7176 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.58E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 826 upper limits added, 15/0 at lower/upper bound, average 3.69 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 826 upper limits, 3010 assignments. - candid: caltab Distance constraints: -2.99 A: 90 10.9% 3.00-3.99 A: 494 59.8% 4.00-4.99 A: 236 28.6% 5.00-5.99 A: 6 0.7% 6.00- A: 0 0.0% All: 826 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 365 of 7176 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" 1135 of 3273 peaks, 2668 of 7176 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.26E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 696 upper limits added, 1/21 at lower/upper bound, average 3.95 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 696 upper limits, 2213 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.4% 3.00-3.99 A: 382 54.9% 4.00-4.99 A: 268 38.5% 5.00-5.99 A: 29 4.2% 6.00- A: 0 0.0% All: 696 100.0% - candid: distance delete 2213 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 826 upper limits, 3010 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, 696 upper limits, 2213 assignments. - candid: distance unique 71 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 348 of 1495 distance constraints, 1475 of 5222 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 348 constraints: 0 unchanged, 348 combined, 0 deleted. - candid: distance select "*, *" 1495 of 1495 distance constraints, 6822 of 6822 assignments selected. - candid: distance multiple 343 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1152 upper limits, 6034 assignments. - candid: caltab Distance constraints: -2.99 A: 121 10.5% 3.00-3.99 A: 754 65.5% 4.00-4.99 A: 264 22.9% 5.00-5.99 A: 13 1.1% 6.00- A: 0 0.0% All: 1152 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, 1152 upper limits, 6034 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 93 s, f = 399.732. Structure annealed in 87 s, f = 459.913. Structure annealed in 93 s, f = 554.758. Structure annealed in 90 s, f = 401.370. Structure annealed in 89 s, f = 348.403. Structure annealed in 91 s, f = 414.500. Structure annealed in 89 s, f = 503.733. Structure annealed in 92 s, f = 455.660. Structure annealed in 90 s, f = 430.767. Structure annealed in 91 s, f = 428.843. Structure annealed in 89 s, f = 409.044. Structure annealed in 94 s, f = 594.790. Structure annealed in 90 s, f = 410.693. Structure annealed in 91 s, f = 458.113. Structure annealed in 93 s, f = 625.359. Structure annealed in 94 s, f = 495.012. Structure annealed in 92 s, f = 615.175. Structure annealed in 88 s, f = 366.356. Structure annealed in 90 s, f = 478.439. Structure annealed in 88 s, f = 399.738. Structure annealed in 91 s, f = 483.890. Structure annealed in 94 s, f = 522.555. Structure annealed in 91 s, f = 409.856. Structure annealed in 90 s, f = 467.849. Structure annealed in 92 s, f = 505.175. Structure annealed in 90 s, f = 586.999. Structure annealed in 90 s, f = 393.678. Structure annealed in 89 s, f = 518.796. Structure annealed in 92 s, f = 470.998. Structure annealed in 91 s, f = 491.095. Structure annealed in 91 s, f = 554.780. Structure annealed in 90 s, f = 467.757. Structure annealed in 91 s, f = 505.428. Structure annealed in 92 s, f = 465.539. Structure annealed in 97 s, f = 500.601. Structure annealed in 91 s, f = 528.629. Structure annealed in 92 s, f = 434.372. Structure annealed in 94 s, f = 594.316. Structure annealed in 92 s, f = 498.178. Structure annealed in 94 s, f = 439.661. Structure annealed in 93 s, f = 445.712. Structure annealed in 91 s, f = 402.683. Structure annealed in 93 s, f = 604.329. Structure annealed in 92 s, f = 402.827. Structure annealed in 89 s, f = 456.041. Structure annealed in 90 s, f = 476.987. Structure annealed in 91 s, f = 476.311. Structure annealed in 90 s, f = 594.602. Structure annealed in 91 s, f = 396.581. Structure annealed in 90 s, f = 406.854. Structure annealed in 94 s, f = 566.554. Structure annealed in 90 s, f = 508.265. Structure annealed in 92 s, f = 548.950. Structure annealed in 93 s, f = 540.207. Structure annealed in 93 s, f = 511.534. Structure annealed in 91 s, f = 544.402. Structure annealed in 93 s, f = 545.857. Structure annealed in 90 s, f = 443.894. Structure annealed in 90 s, f = 440.763. Structure annealed in 91 s, f = 522.601. Structure annealed in 95 s, f = 455.676. Structure annealed in 90 s, f = 481.046. Structure annealed in 88 s, f = 426.957. Structure annealed in 94 s, f = 465.397. Structure annealed in 93 s, f = 507.650. Structure annealed in 90 s, f = 446.784. Structure annealed in 92 s, f = 478.439. Structure annealed in 88 s, f = 422.016. Structure annealed in 92 s, f = 417.412. Structure annealed in 91 s, f = 412.222. Structure annealed in 91 s, f = 465.494. Structure annealed in 94 s, f = 584.649. Structure annealed in 91 s, f = 496.890. Structure annealed in 89 s, f = 454.922. Structure annealed in 88 s, f = 447.276. Structure annealed in 88 s, f = 449.335. Structure annealed in 91 s, f = 528.364. Structure annealed in 89 s, f = 391.945. Structure annealed in 89 s, f = 392.985. Structure annealed in 88 s, f = 460.544. Structure annealed in 92 s, f = 425.488. Structure annealed in 92 s, f = 502.145. Structure annealed in 90 s, f = 459.052. Structure annealed in 89 s, f = 508.183. Structure annealed in 94 s, f = 451.673. Structure annealed in 91 s, f = 414.508. Structure annealed in 93 s, f = 534.414. Structure annealed in 96 s, f = 608.798. Structure annealed in 87 s, f = 519.351. Structure annealed in 90 s, f = 625.092. Structure annealed in 90 s, f = 604.001. Structure annealed in 93 s, f = 480.435. Structure annealed in 90 s, f = 455.637. Structure annealed in 90 s, f = 440.597. Structure annealed in 91 s, f = 450.369. Structure annealed in 91 s, f = 450.607. Structure annealed in 88 s, f = 380.725. Structure annealed in 90 s, f = 442.540. Structure annealed in 88 s, f = 501.632. Structure annealed in 89 s, f = 344.073. 100 structures finished in 2287 s (22 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 1 344.07 29 217.8 2.62 194 115.5 0.90 71 1416.7 76.58 2 348.40 25 210.6 3.87 192 109.5 0.83 64 1442.8 80.23 3 366.36 25 217.3 2.45 244 136.7 0.98 62 1543.9 67.31 4 380.73 29 220.7 3.19 248 142.9 0.96 64 1366.8 73.18 5 391.94 18 227.2 3.37 250 142.8 0.82 70 1559.8 77.38 6 392.98 23 237.0 3.50 295 166.5 1.08 61 1112.5 58.51 7 393.68 29 234.4 2.49 266 152.7 1.19 69 1268.2 80.17 8 396.57 28 233.3 2.64 248 143.4 0.79 65 1596.7 72.37 9 399.73 26 239.5 2.61 281 151.2 1.12 62 1403.3 94.18 10 399.74 26 213.1 2.85 283 157.2 0.87 75 1570.6 64.45 11 401.37 19 216.1 2.86 317 166.8 1.20 71 1578.9 72.41 12 402.68 25 217.7 3.19 242 144.3 1.11 65 1735.8 80.77 13 402.83 28 219.1 2.67 293 155.6 0.97 67 1558.4 83.73 14 406.85 27 233.0 3.46 283 150.9 0.77 68 1611.4 66.88 15 409.04 27 216.6 3.31 255 142.0 0.89 70 1813.7 75.81 16 409.86 27 216.4 2.90 295 154.0 1.04 69 1665.4 84.63 17 410.69 26 222.4 3.23 286 158.7 1.10 61 1445.4126.64 18 412.22 37 234.6 2.81 272 147.2 0.93 66 1350.0 75.37 19 414.50 31 236.4 2.78 276 147.0 0.93 76 1786.9 70.17 20 414.51 28 228.1 3.63 270 141.9 1.14 63 1592.8 65.17 Ave 394.94 27 224.6 3.02 265 146.3 0.98 67 1521.0 77.30 +/- 19.84 4 9.0 0.40 31 13.8 0.13 4 169.1 13.85 Min 344.07 18 210.6 2.45 192 109.5 0.77 61 1112.5 58.51 Max 414.51 37 239.5 3.87 317 166.8 1.20 76 1813.7126.64 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, 1152 upper limits, 6034 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 237 with multiple volume contributions : 813 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 877 with assignment : 1020 with unique assignment : 337 with multiple assignment : 683 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 : 1020 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 2.6 HB3 GLU- 18 4.4 HB3 PRO 31 2.8 QB ALA 33 4.7 HG2 GLU- 56 2.7 QG2 VAL 62 5.0 HN LYS+ 66 3.1 HB3 SER 69 3.0 QB ALA 70 3.1 HA VAL 73 3.4 QD1 LEU 74 4.0 HB VAL 80 2.5 HB3 LYS+ 81 2.8 HG3 ARG+ 84 4.2 HB2 PRO 86 3.7 HG LEU 90 2.9 QD1 LEU 90 3.9 QG2 VAL 94 3.0 HA MET 97 2.5 QD1 ILE 100 4.0 QG2 ILE 101 4.1 QD1 ILE 101 5.0 HB3 GLN 102 2.5 HB2 PRO 104 3.6 HD2 PRO 104 2.8 HA THR 106 3.0 QG2 THR 106 3.0 HG3 LYS+ 108 5.3 HA VAL 125 2.8 QG2 VAL 125 4.0 HG3 MET 126 3.2 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 : 30 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 42 with multiple assignment : 44 with reference assignment : 27 with identical reference assignment : 24 with compatible reference assignment : 3 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 254 with one assignment possibility : 37 with multiple assignment possibilities : 723 with given assignment possibilities : 0 with unique volume contribution : 235 with multiple volume contributions : 525 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 310 with assignment : 825 with unique assignment : 338 with multiple assignment : 487 with reference assignment : 621 with identical reference assignment : 282 with compatible reference assignment : 294 with incompatible reference assignment : 26 with additional reference assignment : 19 with additional assignment : 223 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HB ILE 48 3.1 HN LYS+ 113 3.0 HN MET 118 2.8 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4317 of 7318 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.58E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 392 of 7318 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.88E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2609 of 7318 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.57E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 7318 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 3981 of 6717 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.14E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 825 upper limits added, 2/215 at lower/upper bound, average 4.89 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 825 upper limits, 2847 assignments. - candid: caltab Distance constraints: -2.99 A: 9 1.1% 3.00-3.99 A: 63 7.6% 4.00-4.99 A: 327 39.6% 5.00-5.99 A: 426 51.6% 6.00- A: 0 0.0% All: 825 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 386 of 6717 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.21E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/21 at lower/upper bound, average 5.04 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 72 upper limits, 216 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 2.8% 4.00-4.99 A: 26 36.1% 5.00-5.99 A: 44 61.1% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2350 of 6717 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.37E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 665 upper limits added, 0/25 at lower/upper bound, average 4.28 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 665 upper limits, 1864 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 192 28.9% 4.00-4.99 A: 403 60.6% 5.00-5.99 A: 66 9.9% 6.00- A: 0 0.0% All: 665 100.0% - candid: distance delete 1864 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 825 upper limits, 2847 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 72 upper limits, 216 assignments. - candid: distance unique 34 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 665 upper limits, 1864 assignments. - candid: distance unique 98 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 276 of 1430 distance constraints, 1289 of 4676 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 276 constraints: 0 unchanged, 276 combined, 0 deleted. - candid: distance select "*, *" 1430 of 1430 distance constraints, 5965 of 5965 assignments selected. - candid: distance multiple 480 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 950 upper limits, 4958 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.7% 3.00-3.99 A: 209 22.0% 4.00-4.99 A: 532 56.0% 5.00-5.99 A: 202 21.3% 6.00- A: 0 0.0% All: 950 100.0% - 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, 950 upper limits, 4958 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 67 s, f = 117.841. Structure annealed in 68 s, f = 123.376. Structure annealed in 69 s, f = 134.074. Structure annealed in 69 s, f = 131.938. Structure annealed in 67 s, f = 120.097. Structure annealed in 68 s, f = 111.726. Structure annealed in 67 s, f = 88.9729. Structure annealed in 68 s, f = 82.7999. Structure annealed in 69 s, f = 75.8037. Structure annealed in 70 s, f = 130.992. Structure annealed in 68 s, f = 103.136. Structure annealed in 69 s, f = 83.6372. Structure annealed in 69 s, f = 144.654. Structure annealed in 68 s, f = 110.946. Structure annealed in 68 s, f = 104.430. Structure annealed in 68 s, f = 119.166. Structure annealed in 70 s, f = 170.663. Structure annealed in 70 s, f = 111.972. Structure annealed in 68 s, f = 118.844. Structure annealed in 69 s, f = 103.599. Structure annealed in 70 s, f = 92.2104. Structure annealed in 68 s, f = 107.399. Structure annealed in 68 s, f = 94.6458. Structure annealed in 70 s, f = 91.6721. Structure annealed in 66 s, f = 112.526. Structure annealed in 69 s, f = 222.693. Structure annealed in 70 s, f = 113.700. Structure annealed in 68 s, f = 119.121. Structure annealed in 68 s, f = 129.627. Structure annealed in 68 s, f = 95.8619. Structure annealed in 67 s, f = 120.953. Structure annealed in 68 s, f = 128.651. Structure annealed in 69 s, f = 128.255. Structure annealed in 71 s, f = 100.003. Structure annealed in 69 s, f = 121.672. Structure annealed in 68 s, f = 120.445. Structure annealed in 68 s, f = 106.898. Structure annealed in 68 s, f = 130.992. Structure annealed in 69 s, f = 89.0670. Structure annealed in 69 s, f = 110.225. Structure annealed in 69 s, f = 149.297. Structure annealed in 69 s, f = 101.391. Structure annealed in 68 s, f = 105.772. Structure annealed in 67 s, f = 123.055. Structure annealed in 68 s, f = 124.272. Structure annealed in 69 s, f = 118.050. Structure annealed in 67 s, f = 110.362. Structure annealed in 67 s, f = 88.9289. Structure annealed in 68 s, f = 126.011. Structure annealed in 69 s, f = 77.9685. Structure annealed in 69 s, f = 95.9344. Structure annealed in 70 s, f = 99.9552. Structure annealed in 69 s, f = 114.878. Structure annealed in 68 s, f = 111.604. Structure annealed in 69 s, f = 109.896. Structure annealed in 67 s, f = 86.2106. Structure annealed in 68 s, f = 98.3766. Structure annealed in 69 s, f = 102.286. Structure annealed in 68 s, f = 116.066. Structure annealed in 68 s, f = 88.2323. Structure annealed in 69 s, f = 84.9583. Structure annealed in 68 s, f = 115.569. Structure annealed in 71 s, f = 113.480. Structure annealed in 69 s, f = 102.929. Structure annealed in 67 s, f = 116.441. Structure annealed in 68 s, f = 115.918. Structure annealed in 70 s, f = 113.813. Structure annealed in 68 s, f = 82.2728. Structure annealed in 68 s, f = 104.135. Structure annealed in 69 s, f = 113.810. Structure annealed in 68 s, f = 64.6438. Structure annealed in 67 s, f = 85.0020. Structure annealed in 68 s, f = 128.774. Structure annealed in 69 s, f = 112.440. Structure annealed in 69 s, f = 166.343. Structure annealed in 68 s, f = 143.105. Structure annealed in 68 s, f = 111.472. Structure annealed in 69 s, f = 105.865. Structure annealed in 68 s, f = 89.5227. Structure annealed in 68 s, f = 104.982. Structure annealed in 69 s, f = 94.1520. Structure annealed in 68 s, f = 133.766. Structure annealed in 68 s, f = 107.001. Structure annealed in 69 s, f = 100.194. Structure annealed in 69 s, f = 90.3652. Structure annealed in 69 s, f = 102.372. Structure annealed in 68 s, f = 137.635. Structure annealed in 71 s, f = 136.144. Structure annealed in 69 s, f = 76.8046. Structure annealed in 70 s, f = 116.615. Structure annealed in 68 s, f = 76.9449. Structure annealed in 69 s, f = 116.286. Structure annealed in 69 s, f = 106.070. Structure annealed in 69 s, f = 127.802. Structure annealed in 69 s, f = 103.598. Structure annealed in 70 s, f = 132.810. Structure annealed in 68 s, f = 110.579. Structure annealed in 67 s, f = 96.5218. Structure annealed in 67 s, f = 101.725. Structure annealed in 69 s, f = 107.279. 100 structures finished in 1721 s (17 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 64.64 11 60.9 1.43 42 40.0 0.55 41 642.3 43.85 2 75.80 9 71.6 1.44 61 52.0 0.52 51 709.4 39.25 3 76.80 9 60.2 2.16 55 45.1 0.57 49 812.7 51.68 4 76.96 14 64.9 1.69 64 48.5 0.63 45 724.1 28.73 5 77.97 7 70.1 1.33 53 46.8 0.50 52 816.3 46.64 6 82.27 15 67.8 1.87 54 45.2 0.61 44 757.4 38.52 7 82.80 16 70.6 1.66 53 48.5 0.61 45 745.9 44.52 8 83.64 11 74.8 1.84 63 52.5 0.50 50 746.3 47.27 9 84.96 17 69.7 1.62 73 55.6 0.74 50 707.1 46.02 10 84.99 16 70.3 1.37 51 43.0 0.52 44 778.6 52.69 11 86.21 12 74.2 1.73 71 51.7 0.61 52 717.1 48.41 12 88.23 13 71.3 2.47 62 48.1 0.65 49 770.6 39.35 13 88.93 18 74.2 1.24 68 52.5 0.68 50 789.5 50.47 14 88.97 11 74.5 2.10 69 52.3 0.70 45 713.2 44.30 15 89.07 11 70.4 1.63 62 52.1 0.73 59 920.8 39.37 16 89.52 16 79.0 2.34 67 52.0 0.45 53 768.4 32.13 17 90.37 19 81.7 1.49 72 56.5 0.66 45 628.3 42.54 18 91.67 14 69.2 1.93 67 52.9 0.61 50 831.9 35.48 19 92.21 12 73.8 1.84 69 59.6 0.63 51 868.7 42.55 20 94.15 16 72.7 2.11 66 51.0 0.78 50 856.5 36.44 Ave 84.51 13 71.1 1.77 62 50.3 0.61 49 765.3 42.51 +/- 7.00 3 5.0 0.33 8 4.6 0.09 4 71.1 6.23 Min 64.64 7 60.2 1.24 42 40.0 0.45 41 628.3 28.73 Max 94.15 19 81.7 2.47 73 59.6 0.78 59 920.8 52.69 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, 950 upper limits, 4958 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 414 with multiple volume contributions : 636 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 905 with assignment : 992 with unique assignment : 506 with multiple assignment : 486 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 : 992 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 3.4 HB3 GLU- 18 3.7 HA PRO 31 2.8 HG2 LYS+ 32 3.0 QB ALA 33 5.7 HG3 GLU- 45 2.7 HG2 GLU- 56 2.6 QG2 VAL 62 6.2 HN LYS+ 66 4.0 QD1 ILE 68 3.8 HB3 SER 69 3.0 QB ALA 70 2.8 QD1 LEU 74 4.0 HG3 ARG+ 84 5.1 HB2 PRO 86 5.0 HG3 PRO 86 3.3 HG LEU 90 4.2 QD1 LEU 90 3.7 QG2 VAL 94 4.0 HA THR 95 2.7 HA MET 97 2.6 QG1 VAL 99 2.9 QD1 ILE 100 6.0 QG2 ILE 101 7.0 QD1 ILE 101 4.9 HB2 PRO 104 3.6 HA THR 106 2.7 QG2 THR 106 3.8 HG3 LYS+ 108 5.9 HA LYS+ 113 2.6 HA ASP- 115 2.7 HB2 ASP- 115 3.2 HB3 ASN 119 2.6 HA VAL 125 2.8 QG2 VAL 125 4.0 HG3 MET 126 3.9 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 : 43 with multiple volume contributions : 35 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 55 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 254 with one assignment possibility : 37 with multiple assignment possibilities : 723 with given assignment possibilities : 0 with unique volume contribution : 391 with multiple volume contributions : 369 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 334 with assignment : 801 with unique assignment : 492 with multiple assignment : 309 with reference assignment : 621 with identical reference assignment : 407 with compatible reference assignment : 166 with incompatible reference assignment : 23 with additional reference assignment : 25 with additional assignment : 205 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HN GLU- 45 2.9 HB3 GLU- 50 3.4 HN SER 69 3.6 HN LYS+ 113 3.3 HA ASP- 115 2.8 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2912 of 4936 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.29E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 304 of 4936 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.35E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1720 of 4936 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.33E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4936 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2785 of 4654 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.46E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 797 upper limits added, 1/233 at lower/upper bound, average 4.93 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 797 upper limits, 1623 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 59 7.4% 4.00-4.99 A: 301 37.8% 5.00-5.99 A: 433 54.3% 6.00- A: 0 0.0% All: 797 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 289 of 4654 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.78E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 68 upper limits added, 0/27 at lower/upper bound, average 5.12 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 68 upper limits, 115 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 2.9% 4.00-4.99 A: 22 32.4% 5.00-5.99 A: 44 64.7% 6.00- A: 0 0.0% All: 68 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1580 of 4654 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" 638 upper limits added, 0/26 at lower/upper bound, average 4.33 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 638 upper limits, 1067 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 166 26.0% 4.00-4.99 A: 399 62.5% 5.00-5.99 A: 70 11.0% 6.00- A: 0 0.0% All: 638 100.0% - candid: distance delete 1067 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 797 upper limits, 1623 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 68 upper limits, 115 assignments. - candid: distance unique 61 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 638 upper limits, 1067 assignments. - candid: distance unique 152 duplicate distance constraints deleted. - candid: distance multiple 442 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 848 upper limits, 1892 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.2% 3.00-3.99 A: 137 16.2% 4.00-4.99 A: 383 45.2% 5.00-5.99 A: 326 38.4% 6.00- A: 0 0.0% All: 848 100.0% - 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, 848 upper limits, 1892 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 49 s, f = 164.004. Structure annealed in 49 s, f = 159.360. Structure annealed in 49 s, f = 155.940. Structure annealed in 50 s, f = 141.341. Structure annealed in 49 s, f = 141.102. Structure annealed in 49 s, f = 195.797. Structure annealed in 47 s, f = 143.902. Structure annealed in 52 s, f = 190.101. Structure annealed in 47 s, f = 134.390. Structure annealed in 47 s, f = 116.779. Structure annealed in 48 s, f = 161.348. Structure annealed in 49 s, f = 151.123. Structure annealed in 49 s, f = 170.216. Structure annealed in 50 s, f = 172.316. Structure annealed in 49 s, f = 162.748. Structure annealed in 50 s, f = 174.868. Structure annealed in 48 s, f = 142.706. Structure annealed in 48 s, f = 147.795. Structure annealed in 49 s, f = 152.540. Structure annealed in 49 s, f = 182.118. Structure annealed in 48 s, f = 157.934. Structure annealed in 50 s, f = 207.308. Structure annealed in 48 s, f = 143.154. Structure annealed in 48 s, f = 128.966. Structure annealed in 48 s, f = 119.669. Structure annealed in 48 s, f = 133.789. Structure annealed in 48 s, f = 152.610. Structure annealed in 47 s, f = 123.316. Structure annealed in 48 s, f = 131.813. Structure annealed in 48 s, f = 179.334. Structure annealed in 50 s, f = 166.240. Structure annealed in 47 s, f = 151.514. Structure annealed in 50 s, f = 184.964. Structure annealed in 49 s, f = 143.605. Structure annealed in 50 s, f = 140.951. Structure annealed in 50 s, f = 196.494. Structure annealed in 50 s, f = 190.720. Structure annealed in 48 s, f = 153.022. Structure annealed in 50 s, f = 138.614. Structure annealed in 48 s, f = 142.100. Structure annealed in 49 s, f = 146.784. Structure annealed in 48 s, f = 217.361. Structure annealed in 49 s, f = 104.726. Structure annealed in 51 s, f = 120.412. Structure annealed in 50 s, f = 150.773. Structure annealed in 49 s, f = 136.756. Structure annealed in 49 s, f = 134.029. Structure annealed in 50 s, f = 168.012. Structure annealed in 48 s, f = 137.384. Structure annealed in 49 s, f = 145.340. Structure annealed in 48 s, f = 158.687. Structure annealed in 48 s, f = 197.374. Structure annealed in 48 s, f = 114.105. Structure annealed in 50 s, f = 172.391. Structure annealed in 48 s, f = 131.056. Structure annealed in 48 s, f = 136.643. Structure annealed in 48 s, f = 119.294. Structure annealed in 51 s, f = 174.135. Structure annealed in 49 s, f = 161.407. Structure annealed in 48 s, f = 179.499. Structure annealed in 48 s, f = 142.025. Structure annealed in 49 s, f = 126.973. Structure annealed in 50 s, f = 148.816. Structure annealed in 48 s, f = 175.283. Structure annealed in 48 s, f = 280.993. Structure annealed in 48 s, f = 141.580. Structure annealed in 48 s, f = 126.804. Structure annealed in 49 s, f = 181.829. Structure annealed in 48 s, f = 133.394. Structure annealed in 49 s, f = 122.125. Structure annealed in 49 s, f = 161.568. Structure annealed in 48 s, f = 134.038. Structure annealed in 49 s, f = 133.759. Structure annealed in 48 s, f = 138.938. Structure annealed in 48 s, f = 137.242. Structure annealed in 48 s, f = 187.331. Structure annealed in 48 s, f = 136.288. Structure annealed in 47 s, f = 150.765. Structure annealed in 48 s, f = 179.571. Structure annealed in 48 s, f = 106.453. Structure annealed in 49 s, f = 160.943. Structure annealed in 48 s, f = 134.836. Structure annealed in 49 s, f = 173.848. Structure annealed in 48 s, f = 139.134. Structure annealed in 49 s, f = 151.452. Structure annealed in 48 s, f = 131.602. Structure annealed in 49 s, f = 211.100. Structure annealed in 49 s, f = 195.334. Structure annealed in 49 s, f = 197.005. Structure annealed in 48 s, f = 195.970. Structure annealed in 49 s, f = 145.444. Structure annealed in 48 s, f = 135.209. Structure annealed in 49 s, f = 156.104. Structure annealed in 49 s, f = 117.574. Structure annealed in 48 s, f = 132.037. Structure annealed in 48 s, f = 161.268. Structure annealed in 48 s, f = 164.450. Structure annealed in 48 s, f = 145.711. Structure annealed in 48 s, f = 137.049. Structure annealed in 49 s, f = 122.421. 100 structures finished in 1222 s (12 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 1 104.73 44 70.7 1.52 97 60.5 0.67 54 933.8 41.25 2 106.45 49 80.6 2.02 76 56.9 0.55 58 887.3 43.38 3 114.11 52 78.1 1.75 78 59.7 0.53 51 965.1 51.89 4 116.78 56 86.3 1.79 86 60.3 0.75 56 890.0 48.23 5 117.57 53 80.6 1.91 78 60.6 0.62 63 994.5 44.79 6 118.91 48 83.1 1.86 80 57.6 0.65 48 899.4 57.76 7 119.67 53 86.8 1.72 88 60.8 0.72 59 911.6 59.79 8 120.41 55 87.0 2.00 105 70.4 0.91 54 800.6 51.69 9 122.12 57 88.0 1.72 92 66.9 0.74 50 821.2 39.45 10 122.42 50 81.3 2.04 92 57.4 0.69 54 912.7 47.98 11 123.32 46 82.9 1.95 73 58.3 0.97 53 999.4 60.34 12 126.80 49 84.6 2.42 95 67.6 0.75 49 943.1 49.31 13 126.97 55 86.0 1.95 107 69.6 0.76 44 834.1 44.73 14 128.97 48 84.1 1.86 106 68.9 0.64 64 1093.5 48.07 15 131.06 52 88.3 1.99 100 68.4 0.84 53 990.4 57.42 16 131.60 54 82.9 1.84 93 65.8 0.77 56 1099.0 63.53 17 131.81 63 96.5 1.96 73 60.2 0.67 57 919.1 49.16 18 132.04 40 77.2 1.75 115 77.0 0.74 52 1031.3 53.74 19 133.39 48 81.7 1.83 103 67.9 1.10 49 1024.7 71.92 20 133.76 57 88.5 1.93 110 69.3 0.89 60 944.7 38.52 Ave 123.14 51 83.8 1.89 92 64.2 0.75 54 944.8 51.15 +/- 8.30 5 5.2 0.18 13 5.5 0.14 5 79.8 8.39 Min 104.73 40 70.7 1.52 73 56.9 0.53 44 800.6 38.52 Max 133.76 63 96.5 2.42 115 77.0 1.10 64 1099.0 71.92 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, 848 upper limits, 1892 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 452 with multiple volume contributions : 598 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 908 with assignment : 989 with unique assignment : 534 with multiple assignment : 455 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 : 989 Atoms with eliminated volume contribution > 2.5: HA GLU- 18 2.9 HB3 GLU- 18 3.2 HA PRO 31 3.7 HG2 LYS+ 32 3.3 QB ALA 33 4.9 HA LYS+ 44 2.6 HG3 GLU- 45 2.7 HG2 GLU- 56 2.7 QG2 VAL 62 5.5 HN LYS+ 66 4.0 QD1 ILE 68 3.7 HB3 SER 69 3.0 QB ALA 70 2.8 QD1 LEU 74 4.0 HG3 ARG+ 84 4.3 HB2 PRO 86 4.9 HG3 PRO 86 3.3 HA SER 88 3.1 HG LEU 90 5.9 QD1 LEU 90 3.3 QG2 VAL 94 4.0 HA THR 95 3.1 HA MET 97 3.2 HB3 MET 97 2.9 HB VAL 99 3.0 QG1 VAL 99 2.9 QG2 ILE 100 3.1 QD1 ILE 100 6.0 QG2 ILE 101 5.8 QD1 ILE 101 4.9 HB2 PRO 104 3.2 QG2 THR 106 4.0 HG3 LYS+ 108 5.0 HB2 LYS+ 113 3.1 HB2 ASP- 115 2.9 HN LYS+ 117 2.7 QG2 VAL 125 4.0 HB3 MET 126 4.7 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 : 49 with multiple volume contributions : 29 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 61 with multiple assignment : 23 with reference assignment : 27 with identical reference assignment : 25 with compatible reference assignment : 2 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 254 with one assignment possibility : 37 with multiple assignment possibilities : 723 with given assignment possibilities : 0 with unique volume contribution : 409 with multiple volume contributions : 351 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 335 with assignment : 800 with unique assignment : 507 with multiple assignment : 293 with reference assignment : 621 with identical reference assignment : 405 with compatible reference assignment : 166 with incompatible reference assignment : 24 with additional reference assignment : 26 with additional assignment : 205 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HB3 GLU- 50 3.1 HN SER 69 2.7 HA PRO 116 2.7 HN LYS+ 117 2.5 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2711 of 4582 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.63E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 284 of 4582 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.25E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1587 of 4582 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.31E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4582 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2554 of 4316 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 752 upper limits added, 1/27 at lower/upper bound, average 4.33 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 752 upper limits, 1347 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.5% 3.00-3.99 A: 212 28.2% 4.00-4.99 A: 390 51.9% 5.00-5.99 A: 131 17.4% 6.00- A: 0 0.0% All: 752 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 277 of 4316 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.32 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 64 upper limits, 99 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 28.1% 4.00-4.99 A: 42 65.6% 5.00-5.99 A: 4 6.3% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1485 of 4316 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 624 upper limits added, 0/24 at lower/upper bound, average 4.29 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 624 upper limits, 958 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 174 27.9% 4.00-4.99 A: 387 62.0% 5.00-5.99 A: 59 9.5% 6.00- A: 0 0.0% All: 624 100.0% - candid: distance delete 958 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 752 upper limits, 1347 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 64 upper limits, 99 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 624 upper limits, 958 assignments. - candid: distance unique 155 duplicate distance constraints deleted. - candid: distance multiple 411 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 816 upper limits, 1527 assignments. - candid: caltab Distance constraints: -2.99 A: 9 1.1% 3.00-3.99 A: 227 27.8% 4.00-4.99 A: 456 55.9% 5.00-5.99 A: 124 15.2% 6.00- A: 0 0.0% All: 816 100.0% - 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, 816 upper limits, 1527 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 44 s, f = 97.5011. Structure annealed in 45 s, f = 71.9965. Structure annealed in 45 s, f = 112.119. Structure annealed in 45 s, f = 71.6903. Structure annealed in 45 s, f = 125.991. Structure annealed in 46 s, f = 107.214. Structure annealed in 45 s, f = 77.3537. Structure annealed in 45 s, f = 93.9150. Structure annealed in 45 s, f = 88.1875. Structure annealed in 46 s, f = 87.7248. Structure annealed in 45 s, f = 149.904. Structure annealed in 45 s, f = 128.047. Structure annealed in 46 s, f = 113.757. Structure annealed in 46 s, f = 91.1626. Structure annealed in 46 s, f = 102.293. Structure annealed in 46 s, f = 119.341. Structure annealed in 44 s, f = 69.1997. Structure annealed in 44 s, f = 84.7995. Structure annealed in 45 s, f = 85.8433. Structure annealed in 44 s, f = 94.7430. Structure annealed in 45 s, f = 79.8000. Structure annealed in 46 s, f = 107.751. Structure annealed in 46 s, f = 111.807. Structure annealed in 45 s, f = 86.6275. Structure annealed in 45 s, f = 107.448. Structure annealed in 46 s, f = 134.738. Structure annealed in 45 s, f = 111.265. Structure annealed in 46 s, f = 135.433. Structure annealed in 45 s, f = 92.9934. Structure annealed in 44 s, f = 97.1647. Structure annealed in 45 s, f = 117.958. Structure annealed in 45 s, f = 81.5366. Structure annealed in 46 s, f = 86.8534. Structure annealed in 44 s, f = 96.0115. Structure annealed in 45 s, f = 84.2303. Structure annealed in 45 s, f = 85.4290. Structure annealed in 45 s, f = 115.523. Structure annealed in 45 s, f = 88.6063. Structure annealed in 45 s, f = 129.611. Structure annealed in 45 s, f = 89.6621. Structure annealed in 45 s, f = 102.844. Structure annealed in 46 s, f = 85.2539. Structure annealed in 45 s, f = 111.881. Structure annealed in 44 s, f = 104.252. Structure annealed in 46 s, f = 100.255. Structure annealed in 46 s, f = 93.1575. Structure annealed in 44 s, f = 87.0216. Structure annealed in 45 s, f = 118.914. Structure annealed in 46 s, f = 135.359. Structure annealed in 44 s, f = 92.8446. Structure annealed in 45 s, f = 93.9356. Structure annealed in 45 s, f = 112.787. Structure annealed in 45 s, f = 71.9142. Structure annealed in 45 s, f = 94.2771. Structure annealed in 44 s, f = 91.4950. Structure annealed in 45 s, f = 121.753. Structure annealed in 46 s, f = 106.202. Structure annealed in 45 s, f = 103.647. Structure annealed in 45 s, f = 121.278. Structure annealed in 44 s, f = 91.5526. Structure annealed in 46 s, f = 99.8172. Structure annealed in 45 s, f = 66.0165. Structure annealed in 44 s, f = 119.447. Structure annealed in 46 s, f = 83.7522. Structure annealed in 44 s, f = 87.6483. Structure annealed in 44 s, f = 94.4965. Structure annealed in 45 s, f = 87.7262. Structure annealed in 45 s, f = 179.103. Structure annealed in 44 s, f = 84.3799. Structure annealed in 45 s, f = 75.9261. Structure annealed in 46 s, f = 123.179. Structure annealed in 45 s, f = 131.928. Structure annealed in 46 s, f = 85.0642. Structure annealed in 46 s, f = 107.127. Structure annealed in 45 s, f = 102.583. Structure annealed in 46 s, f = 73.2414. Structure annealed in 45 s, f = 102.491. Structure annealed in 45 s, f = 118.763. Structure annealed in 46 s, f = 142.500. Structure annealed in 45 s, f = 105.538. Structure annealed in 45 s, f = 67.8482. Structure annealed in 45 s, f = 131.413. Structure annealed in 45 s, f = 80.3119. Structure annealed in 46 s, f = 91.3884. Structure annealed in 45 s, f = 75.8067. Structure annealed in 45 s, f = 116.155. Structure annealed in 44 s, f = 103.065. Structure annealed in 44 s, f = 96.7050. Structure annealed in 45 s, f = 104.021. Structure annealed in 46 s, f = 141.779. Structure annealed in 45 s, f = 80.3206. Structure annealed in 44 s, f = 111.611. Structure annealed in 45 s, f = 68.3762. Structure annealed in 45 s, f = 115.075. Structure annealed in 44 s, f = 82.6214. Structure annealed in 44 s, f = 98.5317. Structure annealed in 45 s, f = 93.3819. Structure annealed in 45 s, f = 95.1700. Structure annealed in 44 s, f = 114.991. Structure annealed in 46 s, f = 128.254. 100 structures finished in 1130 s (11 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 66.02 69 59.0 1.88 33 36.3 0.61 43 714.1 31.56 2 67.85 78 60.7 1.35 43 40.1 0.56 49 738.0 34.57 3 68.38 77 59.7 1.93 33 38.6 0.63 41 683.7 38.16 4 69.20 67 54.8 1.23 64 45.9 0.50 47 798.8 46.21 5 71.69 74 57.3 1.80 47 38.8 0.59 48 818.3 52.16 6 71.91 68 56.9 1.36 37 36.8 0.49 42 780.5 49.06 7 72.00 84 60.5 1.43 41 40.1 0.55 38 763.8 43.95 8 73.24 71 52.6 1.57 52 42.1 0.64 53 890.2 52.41 9 75.81 79 61.8 2.20 55 44.4 0.50 53 772.9 53.39 10 75.93 87 63.9 1.99 57 46.3 0.58 49 750.9 36.45 11 77.35 91 68.2 1.89 49 43.9 0.50 49 732.5 37.86 12 79.80 76 59.3 1.83 63 50.2 0.79 41 735.4 47.93 13 80.25 84 62.8 1.72 55 43.2 0.47 54 908.0 53.19 14 80.32 80 62.6 2.19 68 51.1 0.69 45 684.0 32.27 15 81.54 72 60.2 1.51 71 53.9 0.92 49 849.9 44.18 16 82.62 76 58.9 1.33 49 45.1 0.60 56 954.7 54.91 17 83.75 76 63.1 1.48 55 47.7 0.68 43 786.6 35.70 18 84.23 77 61.4 1.86 57 45.6 0.53 47 845.3 59.67 19 84.38 88 66.6 2.66 69 51.6 0.53 46 713.8 49.30 20 84.80 81 64.1 1.75 56 48.5 0.53 48 795.6 59.07 Ave 76.55 78 60.7 1.75 53 44.5 0.59 47 785.8 45.60 +/- 6.03 7 3.6 0.35 11 4.9 0.11 5 72.1 8.67 Min 66.02 67 52.6 1.23 33 36.3 0.47 38 683.7 31.56 Max 84.80 91 68.2 2.66 71 53.9 0.92 56 954.7 59.67 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, 816 upper limits, 1527 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 535 with multiple volume contributions : 515 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 909 with assignment : 988 with unique assignment : 593 with multiple assignment : 395 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 : 988 Atoms with eliminated volume contribution > 2.5: HA GLU- 18 2.8 HB3 GLU- 18 4.5 HE3 LYS+ 20 2.8 HA2 GLY 30 3.0 HB3 PRO 31 2.5 HG2 LYS+ 32 2.9 QB ALA 33 5.9 HA LYS+ 44 2.8 HG2 GLU- 56 2.9 QG2 VAL 62 5.2 HN LYS+ 66 3.0 QD1 ILE 68 3.7 HB3 SER 69 3.0 QB ALA 70 2.5 HA VAL 73 3.3 QD1 LEU 74 6.0 HG3 ARG+ 84 3.7 HB2 PRO 86 5.8 HA SER 88 3.0 HG LEU 90 3.7 QD1 LEU 90 3.2 QG2 VAL 94 4.0 HA THR 95 2.7 HA MET 97 3.6 HB3 MET 97 4.2 HB VAL 99 3.0 QG1 VAL 99 2.9 QG2 ILE 100 3.0 QD1 ILE 100 6.0 QG2 ILE 101 6.5 QD1 ILE 101 4.0 HB2 PRO 104 3.8 HA THR 106 2.8 QG2 THR 106 3.9 HG3 LYS+ 108 5.3 HB2 LYS+ 113 2.7 HB2 ASP- 115 3.2 HN LYS+ 117 2.5 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 : 47 with multiple volume contributions : 31 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 59 with multiple assignment : 24 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 254 with one assignment possibility : 37 with multiple assignment possibilities : 723 with given assignment possibilities : 0 with unique volume contribution : 463 with multiple volume contributions : 297 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 345 with assignment : 790 with unique assignment : 554 with multiple assignment : 236 with reference assignment : 621 with identical reference assignment : 439 with compatible reference assignment : 131 with incompatible reference assignment : 23 with additional reference assignment : 28 with additional assignment : 197 Atoms with eliminated volume contribution > 2.5: HN ILE 19 2.6 HN SER 27 3.0 HB3 GLU- 50 3.7 HN SER 69 2.9 HB2 LEU 74 3.4 HA ASN 89 3.0 QB ALA 91 2.6 HA HIS+ 98 2.7 HN LYS+ 117 2.9 HN VAL 122 6.7 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2507 of 4235 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.02E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 280 of 4235 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.66E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1448 of 4235 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.93E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4235 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2387 of 4053 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.86E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 744 upper limits added, 1/37 at lower/upper bound, average 4.39 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 744 upper limits, 1172 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.3% 3.00-3.99 A: 191 25.7% 4.00-4.99 A: 394 53.0% 5.00-5.99 A: 142 19.1% 6.00- A: 0 0.0% All: 744 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 273 of 4053 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.80E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/1 at lower/upper bound, average 4.63 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 64 upper limits, 95 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 12.5% 4.00-4.99 A: 36 56.3% 5.00-5.99 A: 20 31.3% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1393 of 4053 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.67E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 618 upper limits added, 0/28 at lower/upper bound, average 4.41 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 618 upper limits, 860 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 122 19.7% 4.00-4.99 A: 418 67.6% 5.00-5.99 A: 76 12.3% 6.00- A: 0 0.0% All: 618 100.0% - candid: distance delete 860 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 744 upper limits, 1172 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 64 upper limits, 95 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 618 upper limits, 860 assignments. - candid: distance unique 172 duplicate distance constraints deleted. - candid: distance multiple 427 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 769 upper limits, 1255 assignments. - candid: caltab Distance constraints: -2.99 A: 8 1.0% 3.00-3.99 A: 164 21.3% 4.00-4.99 A: 454 59.0% 5.00-5.99 A: 143 18.6% 6.00- A: 0 0.0% All: 769 100.0% - 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, 769 upper limits, 1255 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 42 s, f = 55.1810. Structure annealed in 41 s, f = 61.6915. Structure annealed in 43 s, f = 61.1740. Structure annealed in 42 s, f = 47.9238. Structure annealed in 43 s, f = 147.943. Structure annealed in 43 s, f = 42.9395. Structure annealed in 42 s, f = 67.6929. Structure annealed in 42 s, f = 63.4511. Structure annealed in 41 s, f = 57.2514. Structure annealed in 42 s, f = 68.0104. Structure annealed in 42 s, f = 45.6097. Structure annealed in 42 s, f = 68.3819. Structure annealed in 42 s, f = 62.7970. Structure annealed in 42 s, f = 54.7114. Structure annealed in 42 s, f = 70.5013. Structure annealed in 41 s, f = 58.3149. Structure annealed in 41 s, f = 38.4626. Structure annealed in 41 s, f = 68.7589. Structure annealed in 42 s, f = 95.7267. Structure annealed in 42 s, f = 52.7851. Structure annealed in 41 s, f = 75.3304. Structure annealed in 42 s, f = 60.0494. Structure annealed in 42 s, f = 74.3570. Structure annealed in 42 s, f = 42.9413. Structure annealed in 42 s, f = 86.8476. Structure annealed in 42 s, f = 101.412. Structure annealed in 42 s, f = 79.0740. Structure annealed in 42 s, f = 50.4178. Structure annealed in 42 s, f = 34.0604. Structure annealed in 41 s, f = 42.6637. Structure annealed in 41 s, f = 66.3308. Structure annealed in 42 s, f = 51.0180. Structure annealed in 43 s, f = 69.7918. Structure annealed in 42 s, f = 56.0044. Structure annealed in 42 s, f = 85.1508. Structure annealed in 42 s, f = 53.8853. Structure annealed in 42 s, f = 49.6449. Structure annealed in 42 s, f = 69.8726. Structure annealed in 42 s, f = 35.5437. Structure annealed in 42 s, f = 38.0911. Structure annealed in 42 s, f = 39.1611. Structure annealed in 43 s, f = 132.581. Structure annealed in 42 s, f = 57.5391. Structure annealed in 42 s, f = 42.1472. Structure annealed in 42 s, f = 43.8230. Structure annealed in 41 s, f = 61.8315. Structure annealed in 41 s, f = 70.3840. Structure annealed in 43 s, f = 67.2858. Structure annealed in 43 s, f = 65.9948. Structure annealed in 42 s, f = 51.3353. Structure annealed in 42 s, f = 57.6217. Structure annealed in 42 s, f = 62.9074. Structure annealed in 42 s, f = 36.9124. Structure annealed in 42 s, f = 85.5674. Structure annealed in 42 s, f = 87.4522. Structure annealed in 42 s, f = 44.7097. Structure annealed in 43 s, f = 69.6326. Structure annealed in 42 s, f = 42.8740. Structure annealed in 42 s, f = 42.5714. Structure annealed in 42 s, f = 38.1636. Structure annealed in 42 s, f = 45.4649. Structure annealed in 42 s, f = 68.0820. Structure annealed in 42 s, f = 87.9382. Structure annealed in 42 s, f = 65.5022. Structure annealed in 42 s, f = 74.8301. Structure annealed in 41 s, f = 33.9948. Structure annealed in 41 s, f = 34.9165. Structure annealed in 42 s, f = 65.6936. Structure annealed in 42 s, f = 51.0804. Structure annealed in 42 s, f = 50.4968. Structure annealed in 42 s, f = 44.6976. Structure annealed in 42 s, f = 67.4197. Structure annealed in 42 s, f = 52.9410. Structure annealed in 41 s, f = 86.8647. Structure annealed in 41 s, f = 68.9735. Structure annealed in 42 s, f = 40.4120. Structure annealed in 41 s, f = 59.3904. Structure annealed in 43 s, f = 66.8777. Structure annealed in 41 s, f = 47.1388. Structure annealed in 42 s, f = 59.8412. Structure annealed in 41 s, f = 72.3601. Structure annealed in 41 s, f = 51.9057. Structure annealed in 43 s, f = 77.5114. Structure annealed in 42 s, f = 67.3561. Structure annealed in 42 s, f = 81.8411. Structure annealed in 42 s, f = 57.8437. Structure annealed in 42 s, f = 45.8904. Structure annealed in 41 s, f = 65.8870. Structure annealed in 41 s, f = 60.2892. Structure annealed in 42 s, f = 94.3832. Structure annealed in 42 s, f = 61.4524. Structure annealed in 42 s, f = 88.2501. Structure annealed in 42 s, f = 67.0969. Structure annealed in 43 s, f = 55.8592. Structure annealed in 42 s, f = 34.7427. Structure annealed in 42 s, f = 50.4523. Structure annealed in 42 s, f = 63.2059. Structure annealed in 41 s, f = 65.4829. Structure annealed in 41 s, f = 80.0158. Structure annealed in 42 s, f = 57.6467. 100 structures finished in 1052 s (10 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.99 106 34.1 0.98 21 26.2 0.53 47 633.5 32.02 2 34.06 90 34.6 1.26 10 23.2 0.53 33 520.6 27.23 3 34.74 95 34.6 1.22 17 25.3 0.42 41 570.0 31.26 4 34.92 94 35.0 1.01 17 22.9 0.42 37 564.7 30.79 5 35.54 103 34.3 1.61 28 22.6 0.51 42 634.9 25.80 6 36.91 99 36.4 1.13 19 23.2 0.40 35 583.1 35.43 7 38.09 100 35.1 1.20 26 28.7 0.51 40 605.7 35.82 8 38.16 100 35.5 1.28 32 29.3 0.48 37 557.5 35.87 9 38.46 112 39.1 1.25 34 29.3 0.42 32 503.4 36.67 10 39.16 109 38.5 1.04 18 27.8 0.43 42 606.1 36.03 11 40.41 93 34.2 1.05 19 25.4 0.52 33 621.8 41.21 12 42.15 93 36.6 0.98 25 31.1 0.55 51 706.8 36.17 13 42.57 110 40.6 1.02 33 31.7 0.47 44 647.8 27.28 14 42.66 101 39.6 1.02 25 29.5 0.46 48 677.9 32.42 15 42.87 110 40.0 1.32 36 29.7 0.45 40 599.7 33.72 16 42.94 104 36.5 1.23 22 25.9 0.52 33 630.3 46.24 17 42.94 115 41.5 1.51 30 28.9 0.44 41 566.7 31.24 18 43.82 103 37.9 1.05 26 26.8 0.38 42 705.8 37.83 19 44.70 117 42.3 1.40 38 34.2 0.46 41 623.2 32.97 20 44.71 115 43.7 1.04 25 30.2 0.39 49 664.5 34.14 Ave 39.69 103 37.5 1.18 25 27.6 0.46 40 611.2 34.01 +/- 3.64 8 2.9 0.18 7 3.1 0.05 5 53.8 4.65 Min 33.99 90 34.1 0.98 10 22.6 0.38 32 503.4 25.80 Max 44.71 117 43.7 1.61 38 34.2 0.55 51 706.8 46.24 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, 769 upper limits, 1255 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 609 with multiple volume contributions : 441 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 910 with assignment : 987 with unique assignment : 655 with multiple assignment : 332 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 : 987 Atoms with eliminated volume contribution > 2.5: HB3 GLU- 18 3.6 HB3 ARG+ 22 3.4 HA2 GLY 26 2.6 QD1 ILE 29 3.0 HA2 GLY 30 4.6 HG2 LYS+ 32 2.7 QB ALA 33 6.1 HA LYS+ 44 2.8 HG2 GLU- 56 2.9 QG2 VAL 62 5.2 HN LYS+ 66 2.9 QD1 ILE 68 3.2 HB3 SER 69 2.9 HA VAL 73 2.7 QD1 LEU 74 6.0 HG3 ARG+ 84 3.6 HB2 PRO 86 5.3 HA SER 88 3.3 HG LEU 90 5.5 QD1 LEU 90 3.2 QG2 VAL 94 4.9 HA MET 97 3.4 HB3 MET 97 4.4 HB VAL 99 2.7 QG1 VAL 99 2.9 QD1 ILE 100 6.0 QG2 ILE 101 7.0 QD1 ILE 101 4.0 HB2 PRO 104 3.2 HA THR 106 2.8 QG2 THR 106 3.7 HG3 LYS+ 108 5.8 HB2 LYS+ 113 2.6 HE3 LYS+ 113 2.7 HA ASP- 115 3.0 HB2 ASP- 115 3.2 QG2 VAL 125 4.0 HB3 MET 126 2.8 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 : 53 with multiple volume contributions : 25 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 63 with multiple assignment : 21 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 : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 254 with one assignment possibility : 37 with multiple assignment possibilities : 723 with given assignment possibilities : 0 with unique volume contribution : 511 with multiple volume contributions : 249 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 347 with assignment : 788 with unique assignment : 591 with multiple assignment : 197 with reference assignment : 621 with identical reference assignment : 461 with compatible reference assignment : 108 with incompatible reference assignment : 25 with additional reference assignment : 27 with additional assignment : 194 Atoms with eliminated volume contribution > 2.5: HN ILE 19 2.5 HN SER 27 2.9 HA2 GLY 30 3.4 HB3 GLU- 50 4.1 HA SER 88 3.0 HA ASN 89 2.5 QB ALA 91 2.5 HA HIS+ 98 2.7 HN LYS+ 113 3.3 HA ASP- 115 2.9 HN LYS+ 117 2.8 HN VAL 122 6.7 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2372 of 4025 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.71E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 273 of 4025 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.97E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1380 of 4025 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.39E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4025 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2290 of 3889 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.38E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 742 upper limits added, 1/73 at lower/upper bound, average 4.55 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 742 upper limits, 1073 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.3% 3.00-3.99 A: 154 20.8% 4.00-4.99 A: 380 51.2% 5.00-5.99 A: 198 26.7% 6.00- A: 0 0.0% All: 742 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 265 of 3889 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.40E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 63 upper limits added, 0/27 at lower/upper bound, average 5.18 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 63 upper limits, 86 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 1 1.6% 4.00-4.99 A: 17 27.0% 5.00-5.99 A: 45 71.4% 6.00- A: 0 0.0% All: 63 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1334 of 3889 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.83E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 618 upper limits added, 0/68 at lower/upper bound, average 4.77 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 618 upper limits, 801 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 47 7.6% 4.00-4.99 A: 349 56.5% 5.00-5.99 A: 221 35.8% 6.00- A: 0 0.0% All: 618 100.0% - candid: distance delete 801 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 742 upper limits, 1073 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 63 upper limits, 86 assignments. - candid: distance unique 67 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 618 upper limits, 801 assignments. - candid: distance unique 190 duplicate distance constraints deleted. - candid: distance multiple 463 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 703 upper limits, 1054 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 85 12.1% 4.00-4.99 A: 336 47.8% 5.00-5.99 A: 277 39.4% 6.00- A: 0 0.0% All: 703 100.0% - 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, 703 upper limits, 1054 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 41 s, f = 50.0345. Structure annealed in 40 s, f = 34.9325. Structure annealed in 40 s, f = 64.9157. Structure annealed in 41 s, f = 64.5568. Structure annealed in 40 s, f = 30.5474. Structure annealed in 40 s, f = 30.0119. Structure annealed in 41 s, f = 51.7470. Structure annealed in 39 s, f = 43.7199. Structure annealed in 40 s, f = 44.5637. Structure annealed in 40 s, f = 41.2332. Structure annealed in 40 s, f = 28.9845. Structure annealed in 39 s, f = 27.9869. Structure annealed in 40 s, f = 84.2269. Structure annealed in 41 s, f = 27.2093. Structure annealed in 39 s, f = 55.2247. Structure annealed in 40 s, f = 71.7541. Structure annealed in 40 s, f = 86.6884. Structure annealed in 40 s, f = 25.3366. Structure annealed in 40 s, f = 23.7279. Structure annealed in 40 s, f = 57.6284. Structure annealed in 39 s, f = 63.0496. Structure annealed in 40 s, f = 65.6479. Structure annealed in 41 s, f = 50.8582. Structure annealed in 42 s, f = 85.7179. Structure annealed in 39 s, f = 27.4072. Structure annealed in 40 s, f = 56.1127. Structure annealed in 40 s, f = 48.1430. Structure annealed in 41 s, f = 33.6263. Structure annealed in 41 s, f = 70.8516. Structure annealed in 41 s, f = 55.5486. Structure annealed in 40 s, f = 60.0446. Structure annealed in 40 s, f = 60.3599. Structure annealed in 40 s, f = 47.0736. Structure annealed in 40 s, f = 39.3133. Structure annealed in 40 s, f = 46.7784. Structure annealed in 40 s, f = 40.6246. Structure annealed in 41 s, f = 42.4766. Structure annealed in 39 s, f = 32.7439. Structure annealed in 40 s, f = 57.0783. Structure annealed in 40 s, f = 18.4911. Structure annealed in 40 s, f = 30.7356. Structure annealed in 40 s, f = 23.8937. Structure annealed in 40 s, f = 44.7294. Structure annealed in 40 s, f = 35.7528. Structure annealed in 40 s, f = 56.2732. Structure annealed in 39 s, f = 52.3502. Structure annealed in 40 s, f = 44.2218. Structure annealed in 39 s, f = 47.9971. Structure annealed in 39 s, f = 27.2826. Structure annealed in 40 s, f = 38.9100. Structure annealed in 40 s, f = 21.2339. Structure annealed in 40 s, f = 57.5539. Structure annealed in 40 s, f = 31.5926. Structure annealed in 41 s, f = 55.5596. Structure annealed in 40 s, f = 30.4701. Structure annealed in 39 s, f = 38.1988. Structure annealed in 40 s, f = 97.9371. Structure annealed in 39 s, f = 31.1339. Structure annealed in 40 s, f = 63.6163. Structure annealed in 40 s, f = 54.0381. Structure annealed in 41 s, f = 50.3572. Structure annealed in 40 s, f = 76.0570. Structure annealed in 41 s, f = 89.8314. Structure annealed in 40 s, f = 47.2074. Structure annealed in 40 s, f = 54.2460. Structure annealed in 41 s, f = 38.0095. Structure annealed in 40 s, f = 24.0469. Structure annealed in 40 s, f = 74.3093. Structure annealed in 41 s, f = 38.9739. Structure annealed in 41 s, f = 57.7038. Structure annealed in 40 s, f = 50.4054. Structure annealed in 41 s, f = 49.2773. Structure annealed in 40 s, f = 62.0804. Structure annealed in 40 s, f = 51.5498. Structure annealed in 40 s, f = 58.1221. Structure annealed in 40 s, f = 59.1263. Structure annealed in 40 s, f = 70.6177. Structure annealed in 40 s, f = 31.2677. Structure annealed in 40 s, f = 56.5898. Structure annealed in 39 s, f = 62.4642. Structure annealed in 39 s, f = 26.3994. Structure annealed in 40 s, f = 47.1513. Structure annealed in 40 s, f = 65.3577. Structure annealed in 39 s, f = 41.4629. Structure annealed in 40 s, f = 33.0354. Structure annealed in 41 s, f = 29.6098. Structure annealed in 40 s, f = 33.2913. Structure annealed in 41 s, f = 91.8523. Structure annealed in 40 s, f = 44.5222. Structure annealed in 40 s, f = 25.9289. Structure annealed in 40 s, f = 22.0804. Structure annealed in 40 s, f = 42.6701. Structure annealed in 40 s, f = 48.5657. Structure annealed in 40 s, f = 49.3644. Structure annealed in 40 s, f = 25.1203. Structure annealed in 40 s, f = 60.5612. Structure annealed in 40 s, f = 48.1936. Structure annealed in 40 s, f = 62.1705. Structure annealed in 40 s, f = 49.2131. Structure annealed in 41 s, f = 52.8379. 100 structures finished in 1006 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 18.49 63 18.7 0.99 9 13.9 0.38 28 433.3 23.52 2 21.23 73 22.9 0.93 9 17.5 0.29 26 425.6 24.40 3 22.08 78 22.8 0.92 9 17.8 0.43 28 450.7 28.28 4 23.73 73 23.9 0.99 12 18.5 0.48 38 487.3 25.11 5 23.89 77 25.7 0.99 17 17.7 0.33 31 463.8 30.22 6 24.05 63 20.7 0.97 13 17.6 0.40 30 494.0 32.30 7 25.12 73 23.9 0.99 6 18.5 0.47 35 513.5 26.79 8 25.34 71 24.1 0.92 17 19.3 0.51 32 496.7 29.11 9 25.93 68 24.1 1.40 20 19.5 0.54 22 382.2 34.87 10 26.40 77 27.0 1.04 18 19.0 0.54 31 453.2 24.59 11 27.21 67 23.8 0.92 15 20.2 0.43 33 515.7 31.08 12 27.28 73 26.1 1.17 18 21.9 0.47 33 477.6 27.59 13 27.41 62 24.5 1.37 17 20.3 0.38 24 427.2 25.35 14 27.99 81 28.3 1.28 12 17.2 0.33 33 516.3 29.08 15 28.98 60 23.2 1.24 17 19.3 0.41 37 561.1 32.30 16 29.61 74 25.1 1.71 15 19.2 0.46 32 505.6 28.11 17 30.01 73 25.7 1.15 18 22.5 0.54 27 486.9 31.26 18 30.47 70 27.4 1.07 27 25.0 0.61 36 479.5 30.89 19 30.55 74 27.5 1.74 21 21.3 0.39 36 500.7 23.88 20 30.74 72 28.4 1.24 15 21.1 0.45 31 506.4 28.51 Ave 26.33 71 24.7 1.15 15 19.4 0.44 31 478.9 28.36 +/- 3.30 6 2.4 0.24 5 2.3 0.08 4 40.0 3.13 Min 18.49 60 18.7 0.92 6 13.9 0.29 22 382.2 23.52 Max 30.74 81 28.4 1.74 27 25.0 0.61 38 561.1 34.87 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, 703 upper limits, 1054 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, 1105 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, 1105 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, 1105 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. Peak list "n15no_candid.peaks" read, 1135 peaks, 631 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 155 without assignment possibility : 692 with one assignment possibility : 49 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 1013 with multiple volume contributions : 0 eliminated by violation filter : 37 Peaks: selected : 1897 without assignment : 953 with assignment : 944 with unique assignment : 944 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 : 944 Atoms with eliminated volume contribution > 2.5: HB3 GLU- 18 3.6 HE3 LYS+ 20 2.6 HB3 ARG+ 22 2.5 QD2 LEU 23 2.5 HA2 GLY 26 2.7 QD1 ILE 29 2.6 QB ALA 33 5.0 HA LYS+ 44 3.9 QD1 ILE 48 2.6 HB3 GLU- 50 2.6 HG2 GLU- 56 2.6 QG2 VAL 62 5.2 HN LYS+ 66 3.6 QD1 ILE 68 3.5 HB3 SER 69 2.8 QB ALA 70 2.8 QD1 LEU 74 5.9 HB2 PRO 86 5.6 HA SER 88 3.8 HG LEU 90 3.8 QD1 LEU 90 2.7 QG1 VAL 94 2.9 QG2 VAL 94 4.1 HA THR 95 4.7 HA MET 97 3.4 HB3 MET 97 4.1 HB VAL 99 2.5 QG1 VAL 99 2.8 QD1 ILE 100 5.9 QG2 ILE 101 7.7 QD1 ILE 101 3.8 HB2 PRO 104 3.9 HA THR 106 2.5 HG3 LYS+ 108 5.6 HA VAL 125 2.7 QG2 VAL 125 3.0 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 : 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: Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 254 with one assignment possibility : 37 with multiple assignment possibilities : 723 with given assignment possibilities : 0 with unique volume contribution : 736 with multiple volume contributions : 0 eliminated by violation filter : 24 Peaks: selected : 1135 without assignment : 365 with assignment : 770 with unique assignment : 770 with multiple assignment : 0 with reference assignment : 621 with identical reference assignment : 548 with compatible reference assignment : 0 with incompatible reference assignment : 40 with additional reference assignment : 33 with additional assignment : 182 Atoms with eliminated volume contribution > 2.5: HN ILE 19 3.0 HA2 GLY 30 2.7 HB3 GLU- 50 2.9 HN SER 69 2.7 HN ASN 76 2.7 HA SER 88 3.2 HA HIS+ 98 2.5 HN LYS+ 113 3.3 HN LYS+ 117 2.8 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.67E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.63E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.54E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3273 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 851 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 2.67E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 696 upper limits added, 1/86 at lower/upper bound, average 4.61 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 696 upper limits, 696 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 123 17.7% 4.00-4.99 A: 352 50.6% 5.00-5.99 A: 214 30.7% 6.00- A: 0 0.0% All: 696 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 70 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.84E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 56 upper limits added, 0/12 at lower/upper bound, average 4.94 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 56 upper limits, 56 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 4 7.1% 4.00-4.99 A: 23 41.1% 5.00-5.99 A: 29 51.8% 6.00- A: 0 0.0% All: 56 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1135 peaks, 721 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1135 peaks, 621 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.78E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 600 upper limits added, 0/64 at lower/upper bound, average 4.76 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 600 upper limits, 600 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 47 7.8% 4.00-4.99 A: 345 57.5% 5.00-5.99 A: 207 34.5% 6.00- A: 0 0.0% All: 600 100.0% - candid: distance delete 600 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 696 upper limits, 696 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 56 upper limits, 56 assignments. - candid: distance unique 108 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 600 upper limits, 600 assignments. - candid: distance unique 224 duplicate distance constraints deleted. - candid: distance multiple 415 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 605 upper limits, 605 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 62 10.2% 4.00-4.99 A: 310 51.2% 5.00-5.99 A: 229 37.9% 6.00- A: 0 0.0% All: 605 100.0% - 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, 605 upper limits, 605 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 36 s, f = 70.8076. Structure annealed in 36 s, f = 65.1994. Structure annealed in 35 s, f = 14.0844. Structure annealed in 35 s, f = 34.0189. Structure annealed in 35 s, f = 17.9700. Structure annealed in 36 s, f = 35.6262. Structure annealed in 35 s, f = 44.9258. Structure annealed in 36 s, f = 46.2636. Structure annealed in 36 s, f = 74.0633. Structure annealed in 35 s, f = 17.1094. Structure annealed in 36 s, f = 72.7333. Structure annealed in 36 s, f = 17.5652. Structure annealed in 35 s, f = 42.4010. Structure annealed in 35 s, f = 16.5728. Structure annealed in 35 s, f = 32.3147. Structure annealed in 36 s, f = 46.8669. Structure annealed in 35 s, f = 18.8261. Structure annealed in 36 s, f = 17.5718. Structure annealed in 35 s, f = 25.3672. Structure annealed in 36 s, f = 63.7687. Structure annealed in 36 s, f = 43.9130. Structure annealed in 36 s, f = 62.3728. Structure annealed in 35 s, f = 22.1106. Structure annealed in 36 s, f = 40.9388. Structure annealed in 35 s, f = 37.6398. Structure annealed in 36 s, f = 20.0102. Structure annealed in 35 s, f = 49.5982. Structure annealed in 35 s, f = 26.6267. Structure annealed in 35 s, f = 26.3901. Structure annealed in 35 s, f = 21.9471. Structure annealed in 35 s, f = 49.2446. Structure annealed in 36 s, f = 57.7070. Structure annealed in 35 s, f = 57.9883. Structure annealed in 36 s, f = 26.1456. Structure annealed in 35 s, f = 64.1242. Structure annealed in 35 s, f = 26.9890. Structure annealed in 36 s, f = 18.3194. Structure annealed in 35 s, f = 42.7171. Structure annealed in 36 s, f = 39.5270. Structure annealed in 35 s, f = 42.2259. Structure annealed in 35 s, f = 41.1329. Structure annealed in 36 s, f = 37.1041. Structure annealed in 37 s, f = 35.2466. Structure annealed in 35 s, f = 21.9870. Structure annealed in 35 s, f = 13.9165. Structure annealed in 35 s, f = 16.6655. Structure annealed in 35 s, f = 34.6277. Structure annealed in 36 s, f = 50.1540. Structure annealed in 37 s, f = 44.2868. Structure annealed in 35 s, f = 35.4798. Structure annealed in 35 s, f = 26.4154. Structure annealed in 35 s, f = 71.6140. Structure annealed in 37 s, f = 45.8501. Structure annealed in 35 s, f = 33.2081. Structure annealed in 37 s, f = 16.0698. Structure annealed in 35 s, f = 44.3612. Structure annealed in 35 s, f = 42.7211. Structure annealed in 35 s, f = 72.3446. Structure annealed in 35 s, f = 55.2372. Structure annealed in 36 s, f = 35.0020. Structure annealed in 36 s, f = 50.3336. Structure annealed in 35 s, f = 20.5436. Structure annealed in 35 s, f = 46.7766. Structure annealed in 35 s, f = 43.4675. Structure annealed in 36 s, f = 22.9025. Structure annealed in 36 s, f = 53.0472. Structure annealed in 35 s, f = 42.4856. Structure annealed in 35 s, f = 15.2703. Structure annealed in 36 s, f = 65.7006. Structure annealed in 36 s, f = 34.8287. Structure annealed in 35 s, f = 33.6378. Structure annealed in 35 s, f = 20.6251. Structure annealed in 36 s, f = 52.9171. Structure annealed in 35 s, f = 13.6466. Structure annealed in 36 s, f = 52.3356. Structure annealed in 36 s, f = 32.0602. Structure annealed in 36 s, f = 61.5958. Structure annealed in 35 s, f = 54.0243. Structure annealed in 35 s, f = 40.6278. Structure annealed in 37 s, f = 23.2868. Structure annealed in 35 s, f = 65.4599. Structure annealed in 35 s, f = 16.5092. Structure annealed in 36 s, f = 41.6975. Structure annealed in 35 s, f = 17.5379. Structure annealed in 35 s, f = 15.8281. Structure annealed in 36 s, f = 16.7566. Structure annealed in 35 s, f = 14.1927. Structure annealed in 36 s, f = 58.5974. Structure annealed in 36 s, f = 41.7482. Structure annealed in 35 s, f = 40.5788. Structure annealed in 35 s, f = 21.4238. Structure annealed in 35 s, f = 52.3304. Structure annealed in 35 s, f = 31.7188. Structure annealed in 35 s, f = 25.7629. Structure annealed in 35 s, f = 42.1200. Structure annealed in 35 s, f = 43.7967. Structure annealed in 35 s, f = 43.0973. Structure annealed in 36 s, f = 34.6235. Structure annealed in 36 s, f = 43.9427. Structure annealed in 36 s, f = 28.5698. 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 13.65 49 15.5 1.15 7 10.5 0.37 17 319.9 23.09 2 13.92 44 13.8 1.15 4 9.3 0.33 26 357.9 24.56 3 14.08 48 14.2 1.15 5 12.2 0.29 16 346.9 24.13 4 14.19 51 16.2 1.15 6 12.3 0.34 22 337.5 21.24 5 15.27 42 13.9 1.15 6 11.2 0.43 21 369.8 23.31 6 15.83 58 18.2 1.15 7 14.3 0.38 20 320.9 25.73 7 16.07 56 17.8 1.15 7 11.9 0.26 27 381.2 23.25 8 16.51 51 17.3 1.15 6 15.6 0.32 24 354.7 22.01 9 16.57 54 18.1 1.20 6 11.9 0.40 18 313.3 24.04 10 16.67 48 16.7 1.16 5 12.6 0.28 22 347.3 26.45 11 16.76 52 17.0 1.15 6 11.4 0.36 19 338.2 26.89 12 17.11 50 16.7 1.17 13 14.4 0.44 20 330.0 23.24 13 17.54 60 19.1 1.15 6 14.9 0.45 22 339.7 25.27 14 17.57 65 20.1 1.15 6 15.5 0.54 25 348.5 23.41 15 17.57 61 20.1 1.16 18 17.7 0.48 19 299.5 23.17 16 17.97 57 18.6 1.16 16 14.5 0.40 22 374.8 24.79 17 18.32 53 15.8 1.15 10 16.2 0.51 28 408.4 29.74 18 18.83 54 18.4 1.39 13 15.5 0.44 22 346.9 25.20 19 20.01 60 19.5 1.55 7 12.2 0.28 29 423.1 28.11 20 20.54 62 20.7 1.16 12 18.9 0.48 23 378.9 24.66 Ave 16.75 54 17.4 1.19 8 13.6 0.39 22 351.9 24.61 +/- 1.87 6 2.0 0.10 4 2.4 0.08 3 30.0 1.99 Min 13.65 42 13.8 1.15 4 9.3 0.26 16 299.5 21.24 Max 20.54 65 20.7 1.55 18 18.9 0.54 29 423.1 29.74 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>