___________________________________________________________________ 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, 1101 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 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 6 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, 1101 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, 1101 chemical shifts. - peakcheck: read peaks n15no_candid *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N ILE 19 123.919 124.781 0.862 5 HN ILE 19 8.030 8.966 0.940 6 HB3 ASP- 36 2.581 2.635 0.058 2 HA THR 39 3.426 4.734 1.314 2 HA VAL 40 4.752 3.430 1.326 2 HA LEU 43 3.738 3.700 0.038 2 HB3 LEU 43 2.109 1.788 0.626 2 HA LYS+ 44 3.985 3.511 0.481 2 HB2 LYS+ 44 2.021 2.144 0.241 2 HA GLU- 45 3.810 3.844 0.057 3 HA ILE 48 3.688 3.406 0.290 2 HB3 ASN 57 2.782 2.895 0.119 4 HA1 GLY 58 2.644 2.495 0.436 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 HA VAL 73 4.367 4.168 0.199 2 HG LEU 74 1.127 0.826 0.421 5 HB3 GLU- 75 2.094 2.018 0.078 3 HB3 ASN 76 2.987 2.833 0.156 3 HB3 SER 77 3.977 3.863 0.114 1 HB3 LYS+ 81 2.494 1.663 0.831 1 HA VAL 87 3.864 4.146 0.282 1 HA ASN 89 4.056 4.763 0.846 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 HB VAL 99 1.682 2.161 0.479 1 HA ILE 100 4.462 4.573 0.221 2 HB ILE 101 0.854 2.060 1.206 1 HN MET 118 8.237 8.058 0.179 8 HA MET 118 4.750 4.422 0.328 1 HB3 MET 118 1.902 1.996 0.094 1 N ASN 119 119.351 120.156 0.805 3 HN ASN 119 8.189 8.257 0.068 4 HN SER 124 7.757 9.070 1.313 1 38 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 30 1 -0.199 HA VAL 73 32 1 -0.421 HG LEU 74 45 1 -0.033 HA VAL 65 51 1 1.206 HB ILE 101 61 1 0.707 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 94 162 2 0.936 HN ILE 19 162 3 0.862 N ILE 19 163 2 0.936 HN ILE 19 163 3 0.862 N ILE 19 164 1 0.940 HN ILE 19 164 2 0.936 HN ILE 19 164 3 0.862 N ILE 19 176 1 -0.290 HA ILE 48 178 1 0.122 HA MET 97 183 1 -0.115 HA HIS+ 98 220 1 -0.199 HA VAL 73 268 1 1.313 HN SER 124 382 1 1.302 HA THR 39 383 1 -1.326 HA VAL 40 392 1 0.420 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.269 HG LEU 74 396 1 -0.306 HG LEU 74 405 1 -0.076 HB3 GLU- 75 406 1 -0.301 HG LEU 74 411 1 -0.044 HB3 GLU- 75 507 1 -0.068 HA VAL 94 510 1 0.040 HB VAL 94 536 1 0.479 HB VAL 99 555 1 0.326 HA ASN 89 585 1 0.779 HA ASN 89 589 1 0.645 HA ASN 89 594 1 -0.038 HA LEU 43 595 1 -1.318 HA VAL 40 649 1 -0.179 HN MET 118 649 2 -0.177 HN MET 118 665 1 0.083 HA SER 69 707 1 -0.831 HB3 LYS+ 81 716 1 0.057 HA GLU- 45 746 1 -0.030 HA VAL 65 770 1 0.724 HA ASN 89 772 1 0.846 HA ASN 89 776 1 0.241 HB2 LYS+ 44 777 1 -0.467 HA LYS+ 44 780 1 -0.626 HB3 LEU 43 808 1 1.314 HA THR 39 839 1 0.049 HB3 ASP- 36 871 1 0.282 HA VAL 87 942 1 0.098 HB3 ASN 57 953 1 -0.274 HA ILE 48 955 1 0.034 HA GLU- 45 960 1 0.112 HB3 ASN 57 964 1 0.119 HB3 ASN 57 999 1 -0.156 HB3 ASN 76 1000 1 -0.114 HB3 SER 77 1061 1 -0.436 HA1 GLY 58 1062 1 0.138 HA1 GLY 58 1067 1 0.113 HB3 ASN 57 1130 1 0.626 HA ASN 89 1140 1 -0.154 HB3 ASN 76 1141 1 -0.154 HB3 ASN 76 1157 1 -0.040 HA ILE 68 1161 1 0.086 HA SER 69 1170 1 -0.481 HA LYS+ 44 1171 1 -0.038 HA LEU 43 1197 2 -0.179 HN MET 118 1198 1 -0.328 HA MET 118 1198 2 -0.179 HN MET 118 1199 2 -0.179 HN MET 118 1200 1 0.094 HB3 MET 118 1200 2 -0.179 HN MET 118 1201 2 -0.179 HN MET 118 1202 2 -0.179 HN MET 118 1203 1 0.066 HN ASN 119 1203 2 0.068 HN ASN 119 1203 3 0.805 N ASN 119 1204 2 0.068 HN ASN 119 1204 3 0.805 N ASN 119 1205 2 0.068 HN ASN 119 1205 3 0.805 N ASN 119 1210 2 0.936 HN ILE 19 1210 3 0.862 N ILE 19 88 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, 1101 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, 1101 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, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3275 peaks set. - candid:loadlists: peaks select none 0 of 3275 peaks, 0 of 3275 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3275 peaks deleted. - candid:loadlists: peaks select "! *, *" 3275 of 3275 peaks, 3275 of 3275 assignments selected. - candid: peaks select " ** list=1" 1897 of 3275 peaks, 4664 of 8287 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.90E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 864 upper limits added, 16/0 at lower/upper bound, average 3.62 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 864 upper limits, 3567 assignments. - candid: caltab Distance constraints: -2.99 A: 121 14.0% 3.00-3.99 A: 529 61.2% 4.00-4.99 A: 211 24.4% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 864 100.0% - candid: peaks select " ** list=2" 241 of 3275 peaks, 417 of 8287 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.06E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 73 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, 73 upper limits, 248 assignments. - candid: caltab Distance constraints: -2.99 A: 9 12.3% 3.00-3.99 A: 62 84.9% 4.00-4.99 A: 2 2.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 73 100.0% - candid: peaks select " ** list=3" 1137 of 3275 peaks, 3206 of 8287 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" 733 upper limits added, 1/29 at lower/upper bound, average 3.98 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 733 upper limits, 2785 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.3% 3.00-3.99 A: 391 53.3% 4.00-4.99 A: 287 39.2% 5.00-5.99 A: 38 5.2% 6.00- A: 0 0.0% All: 733 100.0% - candid: distance delete 2785 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 864 upper limits, 3567 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 73 upper limits, 248 assignments. - candid: distance unique 15 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 733 upper limits, 2785 assignments. - candid: distance unique 59 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 382 of 1596 distance constraints, 1777 of 6402 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 382 constraints: 2 unchanged, 380 combined, 0 deleted. - candid: distance select "*, *" 1596 of 1596 distance constraints, 8312 of 8312 assignments selected. - candid: distance multiple 363 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1233 upper limits, 7252 assignments. - candid: caltab Distance constraints: -2.99 A: 160 13.0% 3.00-3.99 A: 792 64.2% 4.00-4.99 A: 269 21.8% 5.00-5.99 A: 12 1.0% 6.00- A: 0 0.0% All: 1233 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, 1233 upper limits, 7252 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 104 s, f = 540.168. Structure annealed in 106 s, f = 570.515. Structure annealed in 105 s, f = 697.941. Structure annealed in 105 s, f = 623.988. Structure annealed in 102 s, f = 578.835. Structure annealed in 101 s, f = 463.381. Structure annealed in 103 s, f = 661.835. Structure annealed in 102 s, f = 632.104. Structure annealed in 103 s, f = 671.228. Structure annealed in 104 s, f = 550.615. Structure annealed in 101 s, f = 534.717. Structure annealed in 106 s, f = 682.663. Structure annealed in 103 s, f = 622.358. Structure annealed in 100 s, f = 712.170. Structure annealed in 101 s, f = 582.797. Structure annealed in 104 s, f = 668.789. Structure annealed in 99 s, f = 444.996. Structure annealed in 100 s, f = 557.223. Structure annealed in 100 s, f = 534.267. Structure annealed in 105 s, f = 628.844. Structure annealed in 104 s, f = 723.758. Structure annealed in 99 s, f = 568.801. Structure annealed in 102 s, f = 578.809. Structure annealed in 102 s, f = 664.837. Structure annealed in 103 s, f = 655.072. Structure annealed in 104 s, f = 682.212. Structure annealed in 102 s, f = 533.853. Structure annealed in 101 s, f = 547.086. Structure annealed in 99 s, f = 581.243. Structure annealed in 105 s, f = 652.502. Structure annealed in 105 s, f = 599.727. Structure annealed in 103 s, f = 592.847. Structure annealed in 98 s, f = 557.860. Structure annealed in 102 s, f = 636.244. Structure annealed in 99 s, f = 587.211. Structure annealed in 100 s, f = 570.240. Structure annealed in 102 s, f = 660.074. Structure annealed in 104 s, f = 545.515. Structure annealed in 102 s, f = 601.578. Structure annealed in 105 s, f = 800.242. Structure annealed in 104 s, f = 716.915. Structure annealed in 105 s, f = 754.054. Structure annealed in 102 s, f = 757.139. Structure annealed in 102 s, f = 636.922. Structure annealed in 101 s, f = 586.517. Structure annealed in 99 s, f = 559.619. Structure annealed in 103 s, f = 504.339. Structure annealed in 101 s, f = 513.916. Structure annealed in 103 s, f = 467.199. Structure annealed in 103 s, f = 530.802. Structure annealed in 100 s, f = 504.424. Structure annealed in 100 s, f = 451.367. Structure annealed in 104 s, f = 573.686. Structure annealed in 101 s, f = 589.090. Structure annealed in 100 s, f = 717.854. Structure annealed in 104 s, f = 563.527. Structure annealed in 106 s, f = 786.502. Structure annealed in 105 s, f = 552.602. Structure annealed in 99 s, f = 574.952. Structure annealed in 104 s, f = 517.005. Structure annealed in 117 s, f = 608.908. Structure annealed in 122 s, f = 661.064. Structure annealed in 117 s, f = 660.845. Structure annealed in 120 s, f = 678.791. Structure annealed in 121 s, f = 620.028. Structure annealed in 119 s, f = 624.818. Structure annealed in 115 s, f = 505.702. Structure annealed in 115 s, f = 561.023. Structure annealed in 119 s, f = 704.749. Structure annealed in 121 s, f = 532.053. Structure annealed in 119 s, f = 583.791. Structure annealed in 121 s, f = 636.509. Structure annealed in 119 s, f = 527.296. Structure annealed in 118 s, f = 511.244. Structure annealed in 118 s, f = 656.482. Structure annealed in 123 s, f = 597.154. Structure annealed in 117 s, f = 595.836. Structure annealed in 116 s, f = 555.633. Structure annealed in 122 s, f = 631.836. Structure annealed in 118 s, f = 673.888. Structure annealed in 123 s, f = 575.481. Structure annealed in 117 s, f = 518.692. Structure annealed in 121 s, f = 694.090. Structure annealed in 118 s, f = 630.711. Structure annealed in 117 s, f = 604.712. Structure annealed in 116 s, f = 607.903. Structure annealed in 118 s, f = 530.919. Structure annealed in 124 s, f = 559.997. Structure annealed in 122 s, f = 625.820. Structure annealed in 116 s, f = 713.112. Structure annealed in 119 s, f = 577.335. Structure annealed in 123 s, f = 617.416. Structure annealed in 119 s, f = 554.823. Structure annealed in 113 s, f = 454.891. Structure annealed in 118 s, f = 650.661. Structure annealed in 120 s, f = 685.420. Structure annealed in 116 s, f = 657.890. Structure annealed in 120 s, f = 650.969. Structure annealed in 123 s, f = 594.409. Structure annealed in 115 s, f = 527.854. 100 structures finished in 3942 s (39 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 1 445.00 29 259.5 2.79 295 160.2 0.97 76 1714.3 91.48 2 451.37 29 257.1 3.19 290 162.8 0.90 67 1646.7 99.39 3 454.89 38 268.1 2.71 260 141.3 0.98 72 1724.3 69.44 4 463.38 36 281.9 3.09 263 144.2 0.84 76 1750.7 94.60 5 467.20 34 266.6 3.23 312 173.2 1.21 68 1615.9 80.78 6 504.34 35 279.2 2.74 350 178.7 1.00 73 1726.7 83.99 7 504.43 40 298.0 2.40 309 166.5 0.89 75 1750.9 88.29 8 505.70 36 271.7 3.31 353 192.5 1.06 74 1732.9101.25 9 511.24 38 283.9 2.56 345 185.5 1.00 77 1779.7 67.66 10 513.92 40 297.1 3.11 325 184.9 1.06 67 1587.6 78.86 11 517.00 30 282.0 3.02 326 177.1 1.15 71 1817.7104.47 12 518.69 27 258.1 3.91 380 217.8 1.13 69 1692.8123.49 13 527.29 36 283.6 3.24 362 188.7 0.91 75 1804.5 71.49 14 527.85 30 299.0 3.28 376 187.8 0.99 79 1934.7 94.42 15 530.80 30 289.8 3.40 368 196.4 1.21 72 1794.7 98.39 16 530.92 41 283.4 3.24 416 216.7 1.29 63 1366.7 64.30 17 532.05 44 314.3 2.72 341 182.8 1.05 69 1530.5 63.59 18 533.85 43 286.1 2.93 347 186.4 1.05 78 1931.4 66.04 19 534.27 36 282.6 3.04 382 199.9 1.00 79 1873.3 75.06 20 534.72 40 294.8 2.97 351 187.9 1.00 69 1781.1 92.38 Ave 505.45 36 281.8 3.04 338 181.6 1.03 72 1727.9 85.47 +/- 30.21 5 14.7 0.33 39 19.4 0.11 4 130.4 15.69 Min 445.00 27 257.1 2.40 260 141.3 0.84 63 1366.7 63.59 Max 534.72 44 314.3 3.91 416 217.8 1.29 79 1934.7123.49 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, 1233 upper limits, 7252 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, 1101 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, 1101 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, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3275 peaks set. - candid:loadlists: peaks select none 0 of 3275 peaks, 0 of 3275 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3275 peaks deleted. - candid:loadlists: peaks select "! *, *" 3275 of 3275 peaks, 3275 of 3275 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 : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 187 with multiple volume contributions : 869 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 813 with assignment : 1084 with unique assignment : 308 with multiple assignment : 776 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 : 1084 Atoms with eliminated volume contribution > 2.5: QB ALA 33 3.3 HA LYS+ 44 2.9 HA1 GLY 58 6.2 HB VAL 62 2.5 QG2 VAL 62 2.6 HN LYS+ 66 2.6 HB3 SER 69 3.0 HA VAL 73 3.9 HG LEU 74 8.1 HG3 ARG+ 84 5.0 HB2 PRO 86 2.6 HG3 PRO 86 2.9 HB2 SER 88 2.8 HA ASN 89 8.8 QG2 VAL 94 4.0 QD1 ILE 100 4.0 QG2 ILE 101 7.2 QD1 ILE 101 4.9 QB ALA 103 3.0 HG3 LYS+ 108 3.8 QG2 VAL 125 3.0 HB3 MET 126 3.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 25 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 37 with multiple assignment : 49 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 5 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1137 with diagonal assignment : 121 without assignment possibility : 242 with one assignment possibility : 34 with multiple assignment possibilities : 740 with given assignment possibilities : 0 with unique volume contribution : 172 with multiple volume contributions : 602 eliminated by violation filter : 0 Peaks: selected : 1137 without assignment : 280 with assignment : 857 with unique assignment : 270 with multiple assignment : 587 with reference assignment : 620 with identical reference assignment : 226 with compatible reference assignment : 345 with incompatible reference assignment : 38 with additional reference assignment : 11 with additional assignment : 248 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.8 HB ILE 48 3.5 HN SER 69 2.5 HN SER 77 2.6 HA ASN 89 3.0 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3275 peaks, 4746 of 8129 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.09E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3275 peaks, 406 of 8129 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.91E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1137 of 3275 peaks, 2977 of 8129 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.99E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 8129 peaks deleted. - candid: peaks select ** 3275 of 3275 peaks, 3275 of 3275 assignments selected. - candid: peaks select " ** list=1" 1897 of 3275 peaks, 4513 of 7742 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.16E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 876 upper limits added, 2/437 at lower/upper bound, average 5.15 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 876 upper limits, 3428 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 26 3.0% 4.00-4.99 A: 219 25.0% 5.00-5.99 A: 627 71.6% 6.00- A: 0 0.0% All: 876 100.0% - candid: peaks select " ** list=2" 241 of 3275 peaks, 408 of 7742 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.63E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 73 upper limits added, 0/37 at lower/upper bound, average 5.23 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 73 upper limits, 239 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 1 1.4% 4.00-4.99 A: 19 26.0% 5.00-5.99 A: 53 72.6% 6.00- A: 0 0.0% All: 73 100.0% - candid: peaks select " ** list=3" 1137 of 3275 peaks, 2821 of 7742 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 712 upper limits added, 0/53 at lower/upper bound, average 4.52 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 712 upper limits, 2379 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 109 15.3% 4.00-4.99 A: 451 63.3% 5.00-5.99 A: 150 21.1% 6.00- A: 0 0.0% All: 712 100.0% - candid: distance delete 2379 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 876 upper limits, 3428 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 73 upper limits, 239 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 712 upper limits, 2379 assignments. - candid: distance unique 80 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 333 of 1557 distance constraints, 1668 of 5846 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 333 constraints: 1 unchanged, 332 combined, 0 deleted. - candid: distance select "*, *" 1557 of 1557 distance constraints, 7509 of 7509 assignments selected. - candid: distance multiple 542 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1015 upper limits, 6128 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 101 10.0% 4.00-4.99 A: 591 58.2% 5.00-5.99 A: 319 31.4% 6.00- A: 0 0.0% All: 1015 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, 1015 upper limits, 6128 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 83 s, f = 121.455. Structure annealed in 82 s, f = 92.7581. Structure annealed in 84 s, f = 113.013. Structure annealed in 79 s, f = 78.7220. Structure annealed in 79 s, f = 51.2805. Structure annealed in 82 s, f = 99.3488. Structure annealed in 82 s, f = 119.664. Structure annealed in 80 s, f = 124.022. Structure annealed in 77 s, f = 71.1699. Structure annealed in 83 s, f = 106.524. Structure annealed in 85 s, f = 71.7847. Structure annealed in 79 s, f = 71.2117. Structure annealed in 84 s, f = 175.791. Structure annealed in 80 s, f = 86.1803. Structure annealed in 80 s, f = 89.9653. Structure annealed in 82 s, f = 85.1364. Structure annealed in 78 s, f = 70.1077. Structure annealed in 79 s, f = 125.365. Structure annealed in 84 s, f = 131.827. Structure annealed in 85 s, f = 124.269. Structure annealed in 84 s, f = 107.259. Structure annealed in 77 s, f = 85.0799. Structure annealed in 80 s, f = 94.1600. Structure annealed in 81 s, f = 114.492. Structure annealed in 83 s, f = 126.744. Structure annealed in 87 s, f = 68.9457. Structure annealed in 83 s, f = 72.6140. Structure annealed in 80 s, f = 107.342. Structure annealed in 83 s, f = 93.3521. Structure annealed in 80 s, f = 101.906. Structure annealed in 80 s, f = 75.2137. Structure annealed in 82 s, f = 147.941. Structure annealed in 81 s, f = 79.8781. Structure annealed in 83 s, f = 106.433. Structure annealed in 84 s, f = 115.278. Structure annealed in 80 s, f = 94.8850. Structure annealed in 83 s, f = 87.3431. Structure annealed in 85 s, f = 80.0110. Structure annealed in 81 s, f = 84.2878. Structure annealed in 84 s, f = 104.098. Structure annealed in 81 s, f = 90.0261. Structure annealed in 84 s, f = 100.127. Structure annealed in 87 s, f = 85.7834. Structure annealed in 84 s, f = 79.4244. Structure annealed in 80 s, f = 93.7745. Structure annealed in 80 s, f = 94.4614. Structure annealed in 84 s, f = 69.5721. Structure annealed in 84 s, f = 104.086. Structure annealed in 82 s, f = 102.927. Structure annealed in 81 s, f = 105.462. Structure annealed in 78 s, f = 100.830. Structure annealed in 85 s, f = 101.200. Structure annealed in 86 s, f = 105.429. Structure annealed in 83 s, f = 110.960. Structure annealed in 86 s, f = 117.751. Structure annealed in 82 s, f = 133.080. Structure annealed in 81 s, f = 108.900. Structure annealed in 82 s, f = 104.422. Structure annealed in 81 s, f = 72.4819. Structure annealed in 84 s, f = 100.076. Structure annealed in 83 s, f = 93.6175. Structure annealed in 84 s, f = 87.2405. Structure annealed in 84 s, f = 113.784. Structure annealed in 83 s, f = 81.6249. Structure annealed in 80 s, f = 122.444. Structure annealed in 83 s, f = 94.7872. Structure annealed in 83 s, f = 128.093. Structure annealed in 81 s, f = 131.020. Structure annealed in 83 s, f = 141.338. Structure annealed in 82 s, f = 81.2629. Structure annealed in 83 s, f = 90.1649. Structure annealed in 81 s, f = 115.221. Structure annealed in 81 s, f = 61.8963. Structure annealed in 82 s, f = 118.862. Structure annealed in 80 s, f = 101.955. Structure annealed in 86 s, f = 158.079. Structure annealed in 80 s, f = 93.1837. Structure annealed in 81 s, f = 100.943. Structure annealed in 77 s, f = 106.246. Structure annealed in 80 s, f = 125.838. Structure annealed in 74 s, f = 106.782. Structure annealed in 75 s, f = 101.643. Structure annealed in 73 s, f = 96.5883. Structure annealed in 73 s, f = 114.571. Structure annealed in 81 s, f = 97.5657. Structure annealed in 77 s, f = 96.1682. Structure annealed in 81 s, f = 150.094. Structure annealed in 77 s, f = 184.518. Structure annealed in 79 s, f = 88.5862. Structure annealed in 77 s, f = 102.184. Structure annealed in 78 s, f = 106.870. Structure annealed in 80 s, f = 86.3814. Structure annealed in 77 s, f = 93.4364. Structure annealed in 79 s, f = 79.8361. Structure annealed in 80 s, f = 107.413. Structure annealed in 81 s, f = 116.399. Structure annealed in 79 s, f = 85.9165. Structure annealed in 80 s, f = 94.6561. Structure annealed in 80 s, f = 77.8692. Structure annealed in 80 s, f = 103.061. 100 structures finished in 3999 s (39 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 51.28 8 54.5 1.81 38 37.3 0.57 30 459.7 30.09 2 61.90 8 54.7 1.56 41 41.6 0.79 55 745.2 28.77 3 68.95 9 61.6 1.55 61 44.8 0.60 41 729.1 38.33 4 69.57 9 64.4 1.54 61 51.2 0.65 45 614.1 26.90 5 70.11 9 61.3 1.38 58 46.9 0.52 41 721.8 35.46 6 71.17 8 65.5 1.36 58 51.4 0.57 51 682.1 34.77 7 71.21 12 59.3 1.57 52 43.6 0.52 47 797.0 50.13 8 71.79 11 59.6 1.99 41 39.1 0.44 48 767.9 44.41 9 72.35 12 66.6 1.83 57 51.3 0.70 44 655.9 46.29 10 72.61 15 64.8 1.52 60 47.9 0.47 51 731.6 33.81 11 75.21 11 67.0 1.33 48 47.6 0.63 44 802.2 39.72 12 77.87 9 64.0 1.78 57 45.3 0.57 53 860.7 43.05 13 78.72 9 64.2 2.13 56 47.8 0.50 47 839.6 34.35 14 79.42 14 66.7 1.60 43 45.2 0.72 47 853.5 38.66 15 79.84 14 69.6 1.79 63 53.0 0.64 43 641.4 41.43 16 79.88 10 58.5 1.46 56 47.7 0.99 48 818.2 52.57 17 80.01 9 64.0 1.29 85 57.9 0.57 55 872.6 33.59 18 81.26 9 55.3 1.44 48 41.8 0.54 53 976.6 60.55 19 81.63 13 64.2 1.44 60 49.1 0.56 48 774.0 58.82 20 84.29 15 69.1 1.39 78 59.7 0.62 51 806.1 31.03 Ave 73.95 11 62.8 1.59 56 47.5 0.61 47 757.5 40.14 +/- 7.54 2 4.4 0.22 11 5.5 0.12 6 109.4 9.35 Min 51.28 8 54.5 1.29 38 37.3 0.44 30 459.7 26.90 Max 84.29 15 69.6 2.13 85 59.7 0.99 55 976.6 60.55 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, 1015 upper limits, 6128 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, 1101 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, 1101 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, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3275 peaks set. - candid:loadlists: peaks select none 0 of 3275 peaks, 0 of 3275 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3275 peaks deleted. - candid:loadlists: peaks select "! *, *" 3275 of 3275 peaks, 3275 of 3275 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 : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 373 with multiple volume contributions : 683 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 826 with assignment : 1071 with unique assignment : 488 with multiple assignment : 583 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 : 1071 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 4.0 QB ALA 33 4.5 HA LYS+ 44 3.5 HA1 GLY 58 6.2 QG2 VAL 62 4.5 HN LYS+ 66 3.9 HA ILE 68 2.9 HB3 SER 69 4.0 HA VAL 73 4.3 HG LEU 74 6.2 HB2 ARG+ 84 2.6 HG3 ARG+ 84 3.4 HB2 PRO 86 3.9 HA ASN 89 9.2 QG1 VAL 94 2.6 QG2 VAL 94 3.0 QD1 ILE 100 4.0 QG2 ILE 101 6.0 QD1 ILE 101 6.0 QB ALA 103 3.0 HB2 PRO 104 2.7 HA THR 106 3.0 HG3 LYS+ 108 3.4 QG2 VAL 125 3.0 HB3 MET 126 3.3 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 42 with multiple volume contributions : 36 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 54 with multiple assignment : 31 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 : 1137 with diagonal assignment : 121 without assignment possibility : 242 with one assignment possibility : 34 with multiple assignment possibilities : 740 with given assignment possibilities : 0 with unique volume contribution : 367 with multiple volume contributions : 407 eliminated by violation filter : 0 Peaks: selected : 1137 without assignment : 297 with assignment : 840 with unique assignment : 461 with multiple assignment : 379 with reference assignment : 620 with identical reference assignment : 365 with compatible reference assignment : 203 with incompatible reference assignment : 35 with additional reference assignment : 17 with additional assignment : 237 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.6 HN ARG+ 22 3.0 HN LEU 43 3.0 HB ILE 48 4.1 HA ASN 89 3.7 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3275 peaks, 3187 of 5281 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.37E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3275 peaks, 305 of 5281 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.51E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1789 of 5281 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.88E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 5281 peaks deleted. - candid: peaks select ** 3275 of 3275 peaks, 3275 of 3275 assignments selected. - candid: peaks select " ** list=1" 1897 of 3275 peaks, 3009 of 4981 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.17E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 839 upper limits added, 2/445 at lower/upper bound, average 5.19 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 839 upper limits, 1887 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 23 2.7% 4.00-4.99 A: 194 23.1% 5.00-5.99 A: 618 73.7% 6.00- A: 0 0.0% All: 839 100.0% - candid: peaks select " ** list=2" 241 of 3275 peaks, 300 of 4981 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.70E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/24 at lower/upper bound, average 5.10 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 69 upper limits, 127 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 2 2.9% 4.00-4.99 A: 23 33.3% 5.00-5.99 A: 44 63.8% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1672 of 4981 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.11E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 679 upper limits added, 0/57 at lower/upper bound, average 4.59 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 679 upper limits, 1197 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 90 13.3% 4.00-4.99 A: 424 62.4% 5.00-5.99 A: 163 24.0% 6.00- A: 0 0.0% All: 679 100.0% - candid: distance delete 1197 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 839 upper limits, 1887 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 69 upper limits, 127 assignments. - candid: distance unique 57 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 679 upper limits, 1197 assignments. - candid: distance unique 147 duplicate distance constraints deleted. - candid: distance multiple 497 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 886 upper limits, 2130 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.3% 3.00-3.99 A: 55 6.2% 4.00-4.99 A: 331 37.4% 5.00-5.99 A: 497 56.1% 6.00- A: 0 0.0% All: 886 100.0% - 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, 886 upper limits, 2130 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 51 s, f = 139.179. Structure annealed in 50 s, f = 141.003. Structure annealed in 51 s, f = 108.337. Structure annealed in 52 s, f = 135.760. Structure annealed in 52 s, f = 114.720. Structure annealed in 49 s, f = 142.380. Structure annealed in 51 s, f = 140.164. Structure annealed in 54 s, f = 131.105. Structure annealed in 50 s, f = 63.1119. Structure annealed in 50 s, f = 91.9215. Structure annealed in 50 s, f = 89.0702. Structure annealed in 54 s, f = 120.917. Structure annealed in 50 s, f = 131.115. Structure annealed in 51 s, f = 179.558. Structure annealed in 51 s, f = 145.315. Structure annealed in 51 s, f = 164.176. Structure annealed in 50 s, f = 119.165. Structure annealed in 50 s, f = 140.889. Structure annealed in 51 s, f = 110.392. Structure annealed in 51 s, f = 157.277. Structure annealed in 50 s, f = 142.573. Structure annealed in 52 s, f = 121.159. Structure annealed in 51 s, f = 68.3145. Structure annealed in 49 s, f = 120.159. Structure annealed in 51 s, f = 110.301. Structure annealed in 52 s, f = 124.807. Structure annealed in 51 s, f = 91.8169. Structure annealed in 52 s, f = 100.051. Structure annealed in 49 s, f = 121.775. Structure annealed in 52 s, f = 127.667. Structure annealed in 51 s, f = 169.070. Structure annealed in 50 s, f = 131.578. Structure annealed in 51 s, f = 144.703. Structure annealed in 49 s, f = 130.624. Structure annealed in 49 s, f = 145.886. Structure annealed in 50 s, f = 151.247. Structure annealed in 49 s, f = 122.034. Structure annealed in 53 s, f = 162.909. Structure annealed in 52 s, f = 101.869. Structure annealed in 51 s, f = 103.825. Structure annealed in 51 s, f = 154.563. Structure annealed in 51 s, f = 101.845. Structure annealed in 50 s, f = 163.182. Structure annealed in 50 s, f = 104.032. Structure annealed in 53 s, f = 92.5687. Structure annealed in 49 s, f = 83.0261. Structure annealed in 51 s, f = 132.906. Structure annealed in 50 s, f = 77.9992. Structure annealed in 50 s, f = 116.577. Structure annealed in 51 s, f = 126.831. Structure annealed in 52 s, f = 158.838. Structure annealed in 50 s, f = 90.9410. Structure annealed in 49 s, f = 104.286. Structure annealed in 51 s, f = 97.9120. Structure annealed in 51 s, f = 155.937. Structure annealed in 50 s, f = 95.8041. Structure annealed in 49 s, f = 78.8745. Structure annealed in 51 s, f = 81.5282. Structure annealed in 50 s, f = 98.0886. Structure annealed in 53 s, f = 120.805. Structure annealed in 52 s, f = 138.361. Structure annealed in 51 s, f = 110.468. Structure annealed in 50 s, f = 116.910. Structure annealed in 50 s, f = 109.991. Structure annealed in 51 s, f = 87.6245. Structure annealed in 53 s, f = 151.072. Structure annealed in 51 s, f = 92.2186. Structure annealed in 50 s, f = 137.793. Structure annealed in 50 s, f = 120.958. Structure annealed in 52 s, f = 132.059. Structure annealed in 49 s, f = 131.791. Structure annealed in 50 s, f = 123.554. Structure annealed in 52 s, f = 150.418. Structure annealed in 52 s, f = 161.247. Structure annealed in 50 s, f = 119.543. Structure annealed in 50 s, f = 161.748. Structure annealed in 52 s, f = 119.536. Structure annealed in 48 s, f = 114.864. Structure annealed in 51 s, f = 177.373. Structure annealed in 50 s, f = 131.525. Structure annealed in 51 s, f = 130.790. Structure annealed in 51 s, f = 111.101. Structure annealed in 50 s, f = 105.953. Structure annealed in 51 s, f = 78.6776. Structure annealed in 51 s, f = 122.045. Structure annealed in 49 s, f = 104.492. Structure annealed in 52 s, f = 121.488. Structure annealed in 52 s, f = 137.214. Structure annealed in 52 s, f = 144.009. Structure annealed in 52 s, f = 161.046. Structure annealed in 49 s, f = 114.829. Structure annealed in 52 s, f = 149.901. Structure annealed in 50 s, f = 87.7114. Structure annealed in 49 s, f = 61.0306. Structure annealed in 52 s, f = 158.503. Structure annealed in 52 s, f = 167.749. Structure annealed in 52 s, f = 125.239. Structure annealed in 53 s, f = 123.127. Structure annealed in 50 s, f = 122.735. Structure annealed in 48 s, f = 147.681. 100 structures finished in 2544 s (25 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 61.03 24 53.3 1.29 49 39.6 0.58 45 658.7 37.51 2 63.11 30 55.8 1.31 46 36.4 0.49 44 701.7 41.95 3 68.31 27 57.0 1.46 55 41.7 0.71 41 701.3 35.81 4 78.00 26 60.5 1.74 68 52.9 0.64 51 778.3 42.95 5 78.68 36 60.2 1.32 62 49.8 0.61 55 863.0 34.61 6 78.87 23 56.4 2.06 78 54.6 0.69 51 779.4 36.44 7 81.52 33 66.7 1.45 69 54.9 0.44 46 765.8 46.95 8 83.03 29 60.8 1.53 64 50.9 0.62 48 905.3 37.91 9 87.62 34 64.3 1.44 81 54.8 0.71 53 767.7 54.68 10 87.71 38 65.7 1.92 83 56.1 0.74 47 717.3 37.94 11 89.07 28 64.9 1.73 81 55.8 0.57 49 828.4 37.77 12 90.94 33 65.4 1.56 93 63.8 0.66 50 814.8 41.64 13 91.82 43 74.4 1.51 82 61.3 0.69 44 686.7 41.70 14 91.92 41 74.1 1.61 92 59.1 0.75 44 727.7 42.37 15 92.22 28 62.5 1.97 73 56.4 0.78 48 814.9 42.92 16 92.57 35 69.8 2.31 77 56.7 0.53 44 782.1 38.44 17 95.80 40 73.9 1.68 81 60.6 0.57 45 711.2 45.24 18 97.91 41 75.0 1.42 98 65.7 0.52 53 884.8 36.28 19 98.09 36 69.5 1.67 88 60.8 0.62 52 926.2 57.02 20 100.05 42 68.4 1.62 99 61.2 0.73 58 904.7 40.76 Ave 85.41 33 64.9 1.63 76 54.7 0.63 48 786.0 41.55 +/- 11.00 6 6.5 0.26 15 7.6 0.09 4 78.1 5.75 Min 61.03 23 53.3 1.29 46 36.4 0.44 41 658.7 34.61 Max 100.05 43 75.0 2.31 99 65.7 0.78 58 926.2 57.02 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, 886 upper limits, 2130 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, 1101 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, 1101 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, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3275 peaks set. - candid:loadlists: peaks select none 0 of 3275 peaks, 0 of 3275 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3275 peaks deleted. - candid:loadlists: peaks select "! *, *" 3275 of 3275 peaks, 3275 of 3275 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 : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 405 with multiple volume contributions : 651 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 838 with assignment : 1059 with unique assignment : 505 with multiple assignment : 554 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 : 1059 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 7.0 QB ALA 33 6.4 HA LYS+ 44 3.3 HB ILE 48 2.8 HA1 GLY 58 7.4 HA PRO 59 2.6 QG2 VAL 62 3.0 HN LYS+ 66 3.9 HA ILE 68 2.8 HB3 SER 69 4.0 HA VAL 73 4.2 HG LEU 74 3.6 QD1 LEU 74 3.0 QD2 LEU 74 3.0 HB2 ARG+ 84 2.8 HG3 ARG+ 84 3.2 HB2 PRO 86 4.2 HG3 PRO 86 3.1 HB3 SER 88 3.0 HA ASN 89 12.6 QG1 VAL 94 2.7 QG2 VAL 94 4.0 HA MET 97 4.0 QD1 ILE 100 4.0 QG2 ILE 101 5.0 QD1 ILE 101 6.0 QB ALA 103 3.1 HB2 PRO 104 3.4 HG3 LYS+ 108 3.4 QG2 VAL 125 3.0 HB3 MET 126 2.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 33 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 57 with multiple assignment : 28 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 : 1137 with diagonal assignment : 121 without assignment possibility : 242 with one assignment possibility : 34 with multiple assignment possibilities : 740 with given assignment possibilities : 0 with unique volume contribution : 378 with multiple volume contributions : 396 eliminated by violation filter : 0 Peaks: selected : 1137 without assignment : 294 with assignment : 843 with unique assignment : 468 with multiple assignment : 375 with reference assignment : 620 with identical reference assignment : 369 with compatible reference assignment : 199 with incompatible reference assignment : 37 with additional reference assignment : 15 with additional assignment : 238 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.8 HB ILE 48 3.9 HA ASN 89 4.0 HB VAL 99 2.9 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3275 peaks, 2884 of 4879 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.10E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3275 peaks, 292 of 4879 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.10E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1703 of 4879 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.43E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4879 peaks deleted. - candid: peaks select ** 3275 of 3275 peaks, 3275 of 3275 assignments selected. - candid: peaks select " ** list=1" 1897 of 3275 peaks, 2693 of 4570 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.71E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 802 upper limits added, 3/181 at lower/upper bound, average 4.80 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 802 upper limits, 1534 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.4% 3.00-3.99 A: 78 9.7% 4.00-4.99 A: 347 43.3% 5.00-5.99 A: 366 45.6% 6.00- A: 0 0.0% All: 802 100.0% - candid: peaks select " ** list=2" 241 of 3275 peaks, 290 of 4570 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.32E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 67 upper limits added, 0/0 at lower/upper bound, average 4.39 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 67 upper limits, 115 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 17.9% 4.00-4.99 A: 48 71.6% 5.00-5.99 A: 7 10.4% 6.00- A: 0 0.0% All: 67 100.0% - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1587 of 4570 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.70E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 665 upper limits added, 0/40 at lower/upper bound, average 4.44 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 665 upper limits, 1098 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 124 18.6% 4.00-4.99 A: 440 66.2% 5.00-5.99 A: 99 14.9% 6.00- A: 0 0.0% All: 665 100.0% - candid: distance delete 1098 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 802 upper limits, 1534 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 67 upper limits, 115 assignments. - candid: distance unique 67 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 665 upper limits, 1098 assignments. - candid: distance unique 144 duplicate distance constraints deleted. - candid: distance multiple 472 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 851 upper limits, 1679 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.7% 3.00-3.99 A: 114 13.4% 4.00-4.99 A: 449 52.8% 5.00-5.99 A: 282 33.1% 6.00- A: 0 0.0% All: 851 100.0% - 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, 851 upper limits, 1679 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 47 s, f = 108.248. Structure annealed in 47 s, f = 74.9940. Structure annealed in 48 s, f = 97.3840. Structure annealed in 46 s, f = 50.1921. Structure annealed in 46 s, f = 136.580. Structure annealed in 48 s, f = 50.7045. Structure annealed in 44 s, f = 75.9326. Structure annealed in 47 s, f = 95.0300. Structure annealed in 48 s, f = 97.9824. Structure annealed in 47 s, f = 113.954. Structure annealed in 47 s, f = 56.9910. Structure annealed in 47 s, f = 79.9828. Structure annealed in 46 s, f = 81.7342. Structure annealed in 46 s, f = 67.9192. Structure annealed in 47 s, f = 99.2097. Structure annealed in 46 s, f = 76.7141. Structure annealed in 49 s, f = 87.3925. Structure annealed in 49 s, f = 95.0486. Structure annealed in 46 s, f = 62.3324. Structure annealed in 47 s, f = 80.6602. Structure annealed in 46 s, f = 87.7549. Structure annealed in 46 s, f = 122.185. Structure annealed in 45 s, f = 113.350. Structure annealed in 47 s, f = 100.648. Structure annealed in 45 s, f = 98.5827. Structure annealed in 45 s, f = 79.1607. Structure annealed in 44 s, f = 91.6382. Structure annealed in 44 s, f = 98.4114. Structure annealed in 45 s, f = 118.155. Structure annealed in 47 s, f = 87.4101. Structure annealed in 46 s, f = 116.015. Structure annealed in 47 s, f = 97.7412. Structure annealed in 46 s, f = 83.8467. Structure annealed in 45 s, f = 78.7279. Structure annealed in 47 s, f = 114.341. Structure annealed in 46 s, f = 79.8485. Structure annealed in 46 s, f = 101.901. Structure annealed in 47 s, f = 135.049. Structure annealed in 47 s, f = 57.3228. Structure annealed in 45 s, f = 66.7981. Structure annealed in 47 s, f = 100.367. Structure annealed in 46 s, f = 89.9459. Structure annealed in 47 s, f = 76.2557. Structure annealed in 47 s, f = 117.449. Structure annealed in 44 s, f = 64.6937. Structure annealed in 46 s, f = 120.803. Structure annealed in 46 s, f = 125.424. Structure annealed in 47 s, f = 116.970. Structure annealed in 45 s, f = 84.8853. Structure annealed in 45 s, f = 79.2970. Structure annealed in 46 s, f = 91.0747. Structure annealed in 45 s, f = 75.9465. Structure annealed in 47 s, f = 93.2773. Structure annealed in 45 s, f = 88.7899. Structure annealed in 46 s, f = 105.292. Structure annealed in 45 s, f = 85.8436. Structure annealed in 46 s, f = 101.376. Structure annealed in 46 s, f = 84.0082. Structure annealed in 46 s, f = 89.5652. Structure annealed in 47 s, f = 104.546. Structure annealed in 46 s, f = 48.0429. Structure annealed in 46 s, f = 107.209. Structure annealed in 47 s, f = 77.9599. Structure annealed in 46 s, f = 104.108. Structure annealed in 47 s, f = 101.269. Structure annealed in 47 s, f = 102.003. Structure annealed in 48 s, f = 112.100. Structure annealed in 49 s, f = 117.583. Structure annealed in 48 s, f = 89.7300. Structure annealed in 47 s, f = 67.1007. Structure annealed in 46 s, f = 63.1579. Structure annealed in 46 s, f = 52.5087. Structure annealed in 46 s, f = 91.1622. Structure annealed in 46 s, f = 92.3927. Structure annealed in 47 s, f = 115.773. Structure annealed in 46 s, f = 80.7568. Structure annealed in 47 s, f = 108.908. Structure annealed in 47 s, f = 136.544. Structure annealed in 46 s, f = 126.798. Structure annealed in 46 s, f = 68.8795. Structure annealed in 46 s, f = 118.883. Structure annealed in 46 s, f = 125.082. Structure annealed in 47 s, f = 95.3143. Structure annealed in 46 s, f = 104.070. Structure annealed in 46 s, f = 82.5060. Structure annealed in 47 s, f = 88.5362. Structure annealed in 46 s, f = 83.2357. Structure annealed in 47 s, f = 221.431. Structure annealed in 46 s, f = 58.8103. Structure annealed in 46 s, f = 68.8629. Structure annealed in 46 s, f = 140.970. Structure annealed in 45 s, f = 104.696. Structure annealed in 46 s, f = 76.2358. Structure annealed in 45 s, f = 46.8201. Structure annealed in 49 s, f = 80.5370. Structure annealed in 45 s, f = 129.014. Structure annealed in 46 s, f = 91.7753. Structure annealed in 47 s, f = 61.2576. Structure annealed in 45 s, f = 82.6054. Structure annealed in 47 s, f = 113.841. 100 structures finished in 2264 s (22 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 46.82 64 48.1 1.16 21 30.1 0.54 46 631.9 26.57 2 48.04 59 45.9 1.22 31 35.8 0.44 42 610.2 32.59 3 50.19 71 50.7 1.28 43 37.0 0.45 41 589.6 24.51 4 50.70 57 47.4 1.20 38 35.7 0.60 49 622.1 34.50 5 52.51 70 52.2 1.04 40 36.0 0.54 42 629.1 38.71 6 56.99 66 53.3 1.13 44 35.5 0.51 47 737.3 37.51 7 57.32 71 51.0 1.23 37 37.2 0.73 49 744.2 41.42 8 58.81 75 51.2 1.36 53 45.5 0.56 42 619.3 33.46 9 61.26 84 58.9 1.53 52 41.6 0.57 44 633.0 31.82 10 62.33 72 52.4 1.36 47 37.5 0.49 49 751.7 59.85 11 63.16 70 57.7 1.30 49 41.4 0.62 46 670.5 30.17 12 64.69 70 58.2 1.52 44 40.8 0.58 46 649.5 33.87 13 66.79 72 55.5 1.65 53 41.5 0.50 47 719.7 46.40 14 67.10 71 59.9 1.25 48 42.8 0.58 36 633.9 33.88 15 67.92 85 62.5 1.58 49 45.9 0.93 43 613.6 28.58 16 68.86 75 57.2 1.49 58 47.1 0.64 49 764.3 37.66 17 68.88 81 61.2 1.53 52 44.5 0.66 49 719.1 36.02 18 74.99 86 66.7 1.29 70 52.5 0.67 53 671.0 23.12 19 75.93 85 65.4 1.53 53 46.4 0.71 55 723.8 37.72 20 75.95 82 61.3 1.51 63 51.0 0.65 46 690.1 39.44 Ave 61.96 73 55.8 1.36 47 41.3 0.60 46 671.2 35.39 +/- 8.90 8 5.8 0.17 11 5.6 0.11 4 53.9 7.90 Min 46.82 57 45.9 1.04 21 30.1 0.44 36 589.6 23.12 Max 75.95 86 66.7 1.65 70 52.5 0.93 55 764.3 59.85 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, 851 upper limits, 1679 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, 1101 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, 1101 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, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3275 peaks set. - candid:loadlists: peaks select none 0 of 3275 peaks, 0 of 3275 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3275 peaks deleted. - candid:loadlists: peaks select "! *, *" 3275 of 3275 peaks, 3275 of 3275 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 : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 487 with multiple volume contributions : 569 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 832 with assignment : 1065 with unique assignment : 578 with multiple assignment : 487 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 : 1065 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.5 QD2 LEU 23 5.0 QB ALA 33 7.2 HB3 PRO 35 2.6 HA1 GLY 58 6.7 HA PRO 59 3.1 HN LYS+ 66 3.9 HA ILE 68 2.9 HB3 SER 69 3.9 HA VAL 73 3.9 HG LEU 74 3.3 QD1 LEU 74 3.0 QD2 LEU 74 3.0 HB2 PRO 86 3.6 HA ASN 89 12.5 QG2 VAL 94 3.0 HB3 MET 97 2.6 QG1 VAL 99 2.8 QD1 ILE 100 5.0 QG2 ILE 101 5.0 QD1 ILE 101 4.9 QB ALA 103 3.1 HB2 PRO 104 2.7 HG3 LYS+ 108 3.0 QG2 VAL 125 3.0 HB3 MET 126 4.1 HG3 MET 126 2.6 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 48 with multiple volume contributions : 30 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 60 with multiple assignment : 26 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1137 with diagonal assignment : 121 without assignment possibility : 242 with one assignment possibility : 34 with multiple assignment possibilities : 740 with given assignment possibilities : 0 with unique volume contribution : 445 with multiple volume contributions : 329 eliminated by violation filter : 0 Peaks: selected : 1137 without assignment : 298 with assignment : 839 with unique assignment : 531 with multiple assignment : 308 with reference assignment : 620 with identical reference assignment : 405 with compatible reference assignment : 161 with incompatible reference assignment : 37 with additional reference assignment : 17 with additional assignment : 236 Atoms with eliminated volume contribution > 2.5: HN LEU 17 3.0 HN LEU 43 3.0 HB ILE 48 2.8 HN SER 69 2.6 HA ASN 89 4.7 HN MET 97 2.7 HB VAL 99 2.9 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3275 peaks, 2658 of 4494 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.02E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3275 peaks, 279 of 4494 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.35E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1557 of 4494 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.56E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4494 peaks deleted. - candid: peaks select ** 3275 of 3275 peaks, 3275 of 3275 assignments selected. - candid: peaks select " ** list=1" 1897 of 3275 peaks, 2524 of 4271 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" 793 upper limits added, 2/194 at lower/upper bound, average 4.86 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 793 upper limits, 1356 assignments. - candid: caltab Distance constraints: -2.99 A: 9 1.1% 3.00-3.99 A: 67 8.4% 4.00-4.99 A: 328 41.4% 5.00-5.99 A: 389 49.1% 6.00- A: 0 0.0% All: 793 100.0% - candid: peaks select " ** list=2" 241 of 3275 peaks, 272 of 4271 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.44E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.45 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 64 upper limits, 94 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 11 17.2% 4.00-4.99 A: 44 68.8% 5.00-5.99 A: 9 14.1% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1475 of 4271 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.17E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 660 upper limits added, 0/55 at lower/upper bound, average 4.61 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 660 upper limits, 981 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 81 12.3% 4.00-4.99 A: 419 63.5% 5.00-5.99 A: 158 23.9% 6.00- A: 0 0.0% All: 660 100.0% - candid: distance delete 981 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 793 upper limits, 1356 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 64 upper limits, 94 assignments. - candid: distance unique 79 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 660 upper limits, 981 assignments. - candid: distance unique 171 duplicate distance constraints deleted. - candid: distance multiple 479 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 788 upper limits, 1364 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 72 9.1% 4.00-4.99 A: 393 49.9% 5.00-5.99 A: 319 40.5% 6.00- A: 0 0.0% All: 788 100.0% - 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, 788 upper limits, 1364 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 43 s, f = 68.0231. Structure annealed in 45 s, f = 41.6287. Structure annealed in 45 s, f = 98.3721. Structure annealed in 42 s, f = 89.5816. Structure annealed in 44 s, f = 86.4569. Structure annealed in 44 s, f = 106.150. Structure annealed in 42 s, f = 34.9546. Structure annealed in 44 s, f = 91.1498. Structure annealed in 44 s, f = 122.769. Structure annealed in 43 s, f = 88.7089. Structure annealed in 43 s, f = 76.8605. Structure annealed in 43 s, f = 80.9424. Structure annealed in 43 s, f = 66.6995. Structure annealed in 44 s, f = 64.1276. Structure annealed in 44 s, f = 113.712. Structure annealed in 44 s, f = 93.4805. Structure annealed in 44 s, f = 51.2868. Structure annealed in 42 s, f = 60.6121. Structure annealed in 43 s, f = 65.3094. Structure annealed in 43 s, f = 42.4453. Structure annealed in 44 s, f = 84.3375. Structure annealed in 42 s, f = 62.4617. Structure annealed in 43 s, f = 71.1832. Structure annealed in 43 s, f = 63.6735. Structure annealed in 44 s, f = 47.0128. Structure annealed in 44 s, f = 61.0143. Structure annealed in 43 s, f = 59.8342. Structure annealed in 42 s, f = 62.8216. Structure annealed in 43 s, f = 88.8006. Structure annealed in 44 s, f = 55.8768. Structure annealed in 44 s, f = 104.953. Structure annealed in 42 s, f = 55.9775. Structure annealed in 43 s, f = 85.5961. Structure annealed in 44 s, f = 93.7302. Structure annealed in 43 s, f = 39.2611. Structure annealed in 44 s, f = 99.9117. Structure annealed in 43 s, f = 88.4559. Structure annealed in 43 s, f = 58.9769. Structure annealed in 44 s, f = 90.2026. Structure annealed in 42 s, f = 59.2650. Structure annealed in 41 s, f = 55.2068. Structure annealed in 42 s, f = 80.3899. Structure annealed in 42 s, f = 90.7268. Structure annealed in 42 s, f = 88.8855. Structure annealed in 43 s, f = 124.996. Structure annealed in 44 s, f = 68.3472. Structure annealed in 43 s, f = 94.2754. Structure annealed in 41 s, f = 59.7719. Structure annealed in 44 s, f = 85.1388. Structure annealed in 42 s, f = 74.2104. Structure annealed in 43 s, f = 96.2088. Structure annealed in 44 s, f = 57.5350. Structure annealed in 43 s, f = 48.3023. Structure annealed in 44 s, f = 69.0963. Structure annealed in 42 s, f = 37.5936. Structure annealed in 42 s, f = 64.4236. Structure annealed in 45 s, f = 114.872. Structure annealed in 43 s, f = 56.6883. Structure annealed in 44 s, f = 68.6314. Structure annealed in 42 s, f = 76.7289. Structure annealed in 42 s, f = 54.0100. Structure annealed in 42 s, f = 92.4762. Structure annealed in 43 s, f = 87.3920. Structure annealed in 43 s, f = 57.0281. Structure annealed in 43 s, f = 51.1128. Structure annealed in 43 s, f = 116.478. Structure annealed in 41 s, f = 89.1603. Structure annealed in 42 s, f = 77.7831. Structure annealed in 44 s, f = 90.9974. Structure annealed in 41 s, f = 57.6866. Structure annealed in 43 s, f = 73.9575. Structure annealed in 44 s, f = 115.078. Structure annealed in 42 s, f = 30.3783. Structure annealed in 42 s, f = 92.8914. Structure annealed in 43 s, f = 89.9390. Structure annealed in 44 s, f = 66.7417. Structure annealed in 43 s, f = 69.8257. Structure annealed in 43 s, f = 66.5572. Structure annealed in 42 s, f = 78.9415. Structure annealed in 43 s, f = 102.250. Structure annealed in 43 s, f = 83.8097. Structure annealed in 44 s, f = 61.7984. Structure annealed in 43 s, f = 61.5631. Structure annealed in 43 s, f = 57.8430. Structure annealed in 43 s, f = 87.8201. Structure annealed in 43 s, f = 116.301. Structure annealed in 43 s, f = 72.4172. Structure annealed in 45 s, f = 70.6243. Structure annealed in 45 s, f = 29.3616. Structure annealed in 43 s, f = 49.6576. Structure annealed in 44 s, f = 59.4914. Structure annealed in 44 s, f = 57.1957. Structure annealed in 45 s, f = 71.7763. Structure annealed in 41 s, f = 67.9318. Structure annealed in 44 s, f = 100.889. Structure annealed in 44 s, f = 131.210. Structure annealed in 43 s, f = 113.595. Structure annealed in 43 s, f = 87.5599. Structure annealed in 43 s, f = 52.2024. Structure annealed in 44 s, f = 100.214. 100 structures finished in 2103 s (21 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 29.36 99 32.8 0.95 19 24.3 0.55 35 480.2 32.36 2 30.38 90 30.9 1.13 26 22.5 0.41 37 575.5 34.25 3 34.95 106 35.6 1.26 19 28.3 0.51 34 541.0 30.54 4 37.59 104 39.5 1.12 33 31.5 0.49 32 506.4 24.16 5 39.26 89 33.2 1.64 23 25.9 0.48 32 578.7 34.30 6 41.63 111 42.4 1.52 32 30.9 0.54 37 494.9 41.39 7 42.45 98 37.3 1.38 43 38.3 0.50 41 561.2 34.68 8 47.01 103 41.1 1.09 36 35.0 0.41 42 657.3 39.59 9 48.30 105 40.8 1.30 40 35.5 0.63 42 601.3 31.22 10 49.66 109 44.5 1.23 36 30.8 0.53 29 534.1 59.75 11 51.11 108 42.1 1.70 46 36.6 0.53 47 688.4 35.91 12 51.29 105 42.8 1.70 38 35.1 0.58 44 652.5 41.82 13 52.20 122 43.7 1.39 28 29.7 0.60 33 630.2 49.72 14 54.01 120 48.0 1.76 49 41.7 0.78 47 637.5 23.83 15 55.21 104 38.0 1.58 46 42.9 0.56 47 770.0 42.00 16 55.88 98 40.9 1.52 39 33.2 0.50 47 769.4 44.59 17 55.98 114 45.2 2.10 43 42.8 0.63 43 607.9 37.83 18 56.69 106 44.5 1.74 44 38.9 0.55 43 652.7 37.48 19 57.03 114 47.9 1.70 48 43.7 0.60 48 672.6 29.54 20 57.20 110 43.4 1.57 28 32.5 0.45 40 751.1 47.68 Ave 47.36 106 40.7 1.47 36 34.0 0.54 40 618.1 37.63 +/- 8.87 8 4.7 0.28 9 6.1 0.08 6 84.5 8.46 Min 29.36 89 30.9 0.95 19 22.5 0.41 29 480.2 23.83 Max 57.20 122 48.0 2.10 49 43.7 0.78 48 770.0 59.75 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, 788 upper limits, 1364 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, 1101 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, 1101 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, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3275 peaks set. - candid:loadlists: peaks select none 0 of 3275 peaks, 0 of 3275 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3275 peaks deleted. - candid:loadlists: peaks select "! *, *" 3275 of 3275 peaks, 3275 of 3275 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 : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 549 with multiple volume contributions : 507 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 840 with assignment : 1057 with unique assignment : 625 with multiple assignment : 432 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 : 1057 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.9 QB ALA 33 7.3 HA ILE 48 2.5 HB ILE 48 2.9 HA1 GLY 58 5.7 HA PRO 59 2.9 QG2 VAL 62 2.7 HN LYS+ 66 3.9 HA ILE 68 2.9 QD1 ILE 68 2.6 HB3 SER 69 3.9 HA VAL 73 3.9 HG LEU 74 3.7 QD1 LEU 74 3.0 QD2 LEU 74 3.0 HB2 PRO 86 3.6 HB2 SER 88 3.9 HA ASN 89 11.8 QG2 VAL 94 2.9 QG1 VAL 99 2.8 QD1 ILE 100 5.0 QG2 ILE 101 5.0 QD1 ILE 101 4.9 QB ALA 103 3.1 HB2 PRO 104 2.9 HG3 LYS+ 108 2.9 QG2 VAL 125 3.0 HB3 MET 126 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 53 with multiple volume contributions : 25 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 65 with multiple assignment : 20 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 : 1137 with diagonal assignment : 121 without assignment possibility : 242 with one assignment possibility : 34 with multiple assignment possibilities : 740 with given assignment possibilities : 0 with unique volume contribution : 491 with multiple volume contributions : 283 eliminated by violation filter : 0 Peaks: selected : 1137 without assignment : 298 with assignment : 839 with unique assignment : 578 with multiple assignment : 261 with reference assignment : 620 with identical reference assignment : 433 with compatible reference assignment : 133 with incompatible reference assignment : 39 with additional reference assignment : 15 with additional assignment : 234 Atoms with eliminated volume contribution > 2.5: HN LEU 17 3.1 HB ILE 48 2.9 HN SER 69 2.7 HA ASN 89 5.7 HN MET 97 2.7 HB VAL 99 2.9 HN LYS+ 113 3.9 - candid: peaks select " ** list=1" 1897 of 3275 peaks, 2535 of 4291 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.59E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3275 peaks, 270 of 4291 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.84E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1486 of 4291 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.84E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4291 peaks deleted. - candid: peaks select ** 3275 of 3275 peaks, 3275 of 3275 assignments selected. - candid: peaks select " ** list=1" 1897 of 3275 peaks, 2418 of 4095 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.31E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 780 upper limits added, 1/275 at lower/upper bound, average 4.98 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 780 upper limits, 1237 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 51 6.5% 4.00-4.99 A: 279 35.8% 5.00-5.99 A: 446 57.2% 6.00- A: 0 0.0% All: 780 100.0% - candid: peaks select " ** list=2" 241 of 3275 peaks, 263 of 4095 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.52E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.50 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 64 upper limits, 85 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 14.1% 4.00-4.99 A: 44 68.8% 5.00-5.99 A: 11 17.2% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1414 of 4095 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.11E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 656 upper limits added, 0/163 at lower/upper bound, average 5.02 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 656 upper limits, 916 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 3.5% 4.00-4.99 A: 255 38.9% 5.00-5.99 A: 378 57.6% 6.00- A: 0 0.0% All: 656 100.0% - candid: distance delete 916 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 780 upper limits, 1237 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 64 upper limits, 85 assignments. - candid: distance unique 87 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 656 upper limits, 916 assignments. - candid: distance unique 187 duplicate distance constraints deleted. - candid: distance multiple 494 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 732 upper limits, 1195 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 32 4.4% 4.00-4.99 A: 259 35.4% 5.00-5.99 A: 438 59.8% 6.00- A: 0 0.0% All: 732 100.0% - 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, 732 upper limits, 1195 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 = 64.0751. Structure annealed in 41 s, f = 54.3127. Structure annealed in 41 s, f = 78.4191. Structure annealed in 41 s, f = 49.0780. Structure annealed in 40 s, f = 51.3619. Structure annealed in 41 s, f = 57.1791. Structure annealed in 43 s, f = 47.6561. Structure annealed in 43 s, f = 66.5674. Structure annealed in 41 s, f = 28.2060. Structure annealed in 41 s, f = 44.5545. Structure annealed in 41 s, f = 113.010. Structure annealed in 40 s, f = 57.4110. Structure annealed in 42 s, f = 64.5774. Structure annealed in 43 s, f = 40.1343. Structure annealed in 41 s, f = 42.6591. Structure annealed in 42 s, f = 55.3242. Structure annealed in 41 s, f = 51.4706. Structure annealed in 40 s, f = 49.0597. Structure annealed in 42 s, f = 43.5522. Structure annealed in 41 s, f = 37.5997. Structure annealed in 43 s, f = 64.5265. Structure annealed in 40 s, f = 32.0070. Structure annealed in 43 s, f = 42.2553. Structure annealed in 40 s, f = 25.8278. Structure annealed in 41 s, f = 69.9165. Structure annealed in 40 s, f = 34.0825. Structure annealed in 39 s, f = 56.6650. Structure annealed in 42 s, f = 82.2387. Structure annealed in 41 s, f = 67.4285. Structure annealed in 39 s, f = 33.6240. Structure annealed in 41 s, f = 71.2324. Structure annealed in 40 s, f = 34.4351. Structure annealed in 43 s, f = 58.4204. Structure annealed in 39 s, f = 43.9667. Structure annealed in 42 s, f = 65.6161. Structure annealed in 41 s, f = 70.7059. Structure annealed in 40 s, f = 70.1393. Structure annealed in 40 s, f = 32.2426. Structure annealed in 42 s, f = 65.7707. Structure annealed in 42 s, f = 75.1043. Structure annealed in 40 s, f = 51.9389. Structure annealed in 39 s, f = 44.9285. Structure annealed in 42 s, f = 67.3543. Structure annealed in 42 s, f = 52.8275. Structure annealed in 42 s, f = 53.6583. Structure annealed in 41 s, f = 54.1392. Structure annealed in 42 s, f = 42.4649. Structure annealed in 41 s, f = 68.3944. Structure annealed in 42 s, f = 54.8180. Structure annealed in 40 s, f = 99.7103. Structure annealed in 40 s, f = 63.9675. Structure annealed in 42 s, f = 74.4331. Structure annealed in 40 s, f = 69.3639. Structure annealed in 40 s, f = 59.2179. Structure annealed in 40 s, f = 58.2251. Structure annealed in 41 s, f = 65.3547. Structure annealed in 41 s, f = 57.1785. Structure annealed in 40 s, f = 26.1174. Structure annealed in 40 s, f = 54.5933. Structure annealed in 42 s, f = 37.1095. Structure annealed in 41 s, f = 53.2610. Structure annealed in 41 s, f = 66.7546. Structure annealed in 41 s, f = 61.1222. Structure annealed in 40 s, f = 66.8668. Structure annealed in 41 s, f = 56.2578. Structure annealed in 40 s, f = 49.5157. Structure annealed in 40 s, f = 48.1897. Structure annealed in 42 s, f = 45.0887. Structure annealed in 41 s, f = 35.8008. Structure annealed in 42 s, f = 41.7909. Structure annealed in 41 s, f = 39.3837. Structure annealed in 40 s, f = 56.2270. Structure annealed in 41 s, f = 93.8741. Structure annealed in 41 s, f = 76.7610. Structure annealed in 43 s, f = 52.4613. Structure annealed in 41 s, f = 60.3148. Structure annealed in 42 s, f = 51.5035. Structure annealed in 40 s, f = 59.9069. Structure annealed in 43 s, f = 79.6432. Structure annealed in 40 s, f = 50.7799. Structure annealed in 41 s, f = 57.3134. Structure annealed in 40 s, f = 20.5480. Structure annealed in 40 s, f = 26.0591. Structure annealed in 41 s, f = 50.3823. Structure annealed in 41 s, f = 57.4385. Structure annealed in 41 s, f = 44.6781. Structure annealed in 41 s, f = 82.2852. Structure annealed in 40 s, f = 53.3071. Structure annealed in 40 s, f = 26.9473. Structure annealed in 40 s, f = 77.6956. Structure annealed in 41 s, f = 49.5412. Structure annealed in 41 s, f = 29.7924. Structure annealed in 41 s, f = 21.4495. Structure annealed in 40 s, f = 73.9937. Structure annealed in 40 s, f = 64.9301. Structure annealed in 41 s, f = 59.0440. Structure annealed in 41 s, f = 36.3691. Structure annealed in 40 s, f = 40.3493. Structure annealed in 40 s, f = 70.8050. Structure annealed in 40 s, f = 49.2863. 100 structures finished in 2006 s (20 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 20.55 63 21.7 1.19 9 16.6 0.60 34 416.2 21.28 2 21.45 61 23.2 1.01 17 18.9 0.43 25 348.3 26.19 3 25.83 77 25.7 1.19 16 22.1 0.54 31 433.5 30.25 4 26.06 66 22.7 1.07 21 22.2 0.56 33 476.8 30.74 5 26.12 70 26.0 1.61 30 26.1 0.41 36 420.0 25.05 6 26.95 61 22.4 1.19 19 22.4 0.51 34 471.5 36.97 7 28.21 80 26.9 1.04 27 27.5 0.40 35 471.2 22.89 8 29.79 75 25.1 1.54 21 23.6 0.58 27 431.8 37.03 9 32.01 85 31.3 1.60 24 26.9 0.41 35 482.1 20.93 10 32.24 72 28.7 1.52 21 25.2 0.47 35 503.8 26.89 11 33.62 81 28.8 1.86 24 25.0 0.53 26 402.4 34.35 12 34.08 81 30.0 1.13 27 30.5 0.62 31 526.1 25.92 13 34.44 71 27.8 1.38 28 27.0 0.67 25 446.8 43.90 14 35.80 73 27.9 1.35 28 25.1 0.59 31 525.0 36.15 15 36.37 61 26.2 1.41 29 23.6 0.78 29 505.5 33.77 16 37.11 79 32.1 1.87 27 29.6 0.60 44 518.8 22.28 17 37.60 77 30.0 1.09 26 29.8 0.49 38 571.7 38.57 18 39.38 76 29.6 1.26 19 20.2 0.66 35 590.9 54.73 19 40.13 91 34.2 1.30 32 32.0 0.65 46 597.1 33.88 20 40.35 86 35.1 1.14 32 30.1 0.58 33 541.2 32.03 Ave 31.90 74 27.8 1.34 24 25.2 0.55 33 484.0 31.69 +/- 5.87 9 3.7 0.25 6 4.0 0.10 5 63.8 8.20 Min 20.55 61 21.7 1.01 9 16.6 0.40 25 348.3 20.93 Max 40.35 91 35.1 1.87 32 32.0 0.78 46 597.1 54.73 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, 732 upper limits, 1195 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, 1101 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, 1101 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, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1141 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1137 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3275 peaks set. - candid:loadlists: peaks select none 0 of 3275 peaks, 0 of 3275 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3275 peaks deleted. - candid:loadlists: peaks select "! *, *" 3275 of 3275 peaks, 3275 of 3275 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 : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 1027 with multiple volume contributions : 0 eliminated by violation filter : 29 Peaks: selected : 1897 without assignment : 886 with assignment : 1011 with unique assignment : 1011 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 : 1011 Atoms with eliminated volume contribution > 2.5: QD1 LEU 23 2.6 QD2 LEU 23 6.2 QD1 ILE 29 2.6 QB ALA 33 6.4 HB3 PRO 35 2.7 HA LYS+ 44 4.8 HA VAL 47 2.5 HA ILE 48 2.9 HB ILE 48 2.9 HA1 GLY 58 4.6 QG2 VAL 62 3.6 HN LYS+ 66 3.8 HA ILE 68 2.9 QD1 ILE 68 3.4 HB3 SER 69 3.8 HA VAL 73 3.5 QD1 LEU 74 3.6 QD2 LEU 74 2.5 HG3 ARG+ 84 3.0 HB2 PRO 86 4.6 HB2 SER 88 3.6 HA ASN 89 13.0 QG2 VAL 94 3.4 HA MET 97 3.9 QG1 VAL 99 2.6 QD1 ILE 100 4.3 QG2 ILE 101 4.7 QD1 ILE 101 4.5 QB ALA 103 4.3 HG3 LYS+ 108 2.5 QG2 VAL 125 2.6 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 78 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 84 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 : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1137 with diagonal assignment : 121 without assignment possibility : 242 with one assignment possibility : 34 with multiple assignment possibilities : 740 with given assignment possibilities : 0 with unique volume contribution : 755 with multiple volume contributions : 0 eliminated by violation filter : 19 Peaks: selected : 1137 without assignment : 334 with assignment : 803 with unique assignment : 803 with multiple assignment : 0 with reference assignment : 620 with identical reference assignment : 536 with compatible reference assignment : 0 with incompatible reference assignment : 63 with additional reference assignment : 21 with additional assignment : 204 Atoms with eliminated volume contribution > 2.5: HN LEU 17 4.8 HN LYS+ 32 2.7 HN LEU 43 2.6 HA ILE 48 3.5 HB ILE 48 3.7 HN SER 69 3.1 HA ASN 89 5.7 QG2 THR 106 2.7 HN LYS+ 113 4.0 HN CYS 121 3.4 - candid: peaks select " ** list=1" 1897 of 3275 peaks, 1897 of 3275 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.10E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3275 peaks, 241 of 3275 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.72E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1137 of 3275 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.15E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3275 peaks deleted. - candid: peaks select ** 3275 of 3275 peaks, 3275 of 3275 assignments selected. - candid: peaks select " ** list=1" 1897 of 3275 peaks, 1897 of 3275 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 866 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.95E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 690 upper limits added, 1/211 at lower/upper bound, average 4.93 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 690 upper limits, 690 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 52 7.5% 4.00-4.99 A: 270 39.1% 5.00-5.99 A: 365 52.9% 6.00- A: 0 0.0% All: 690 100.0% - candid: peaks select " ** list=2" 241 of 3275 peaks, 241 of 3275 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 74 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.02E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 60 upper limits added, 0/2 at lower/upper bound, average 4.70 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 60 upper limits, 60 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 10.0% 4.00-4.99 A: 35 58.3% 5.00-5.99 A: 19 31.7% 6.00- A: 0 0.0% All: 60 100.0% - candid: peaks select " ** list=3" 1137 of 3275 peaks, 1137 of 3275 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1137 peaks, 747 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1137 peaks, 620 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.45E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 626 upper limits added, 0/182 at lower/upper bound, average 5.06 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 626 upper limits, 626 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 19 3.0% 4.00-4.99 A: 225 35.9% 5.00-5.99 A: 382 61.0% 6.00- A: 0 0.0% All: 626 100.0% - candid: distance delete 626 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 690 upper limits, 690 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 60 upper limits, 60 assignments. - candid: distance unique 129 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 626 upper limits, 626 assignments. - candid: distance unique 239 duplicate distance constraints deleted. - candid: distance multiple 437 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 571 upper limits, 571 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 26 4.6% 4.00-4.99 A: 213 37.3% 5.00-5.99 A: 330 57.8% 6.00- A: 0 0.0% All: 571 100.0% - 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, 571 upper limits, 571 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 34 s, f = 37.7529. Structure annealed in 35 s, f = 45.7567. Structure annealed in 35 s, f = 41.1318. Structure annealed in 35 s, f = 25.2549. Structure annealed in 35 s, f = 37.5795. Structure annealed in 34 s, f = 28.3037. Structure annealed in 34 s, f = 39.5441. Structure annealed in 34 s, f = 41.0473. Structure annealed in 35 s, f = 39.2253. Structure annealed in 36 s, f = 63.5365. Structure annealed in 34 s, f = 44.6439. Structure annealed in 34 s, f = 39.7422. Structure annealed in 35 s, f = 48.2772. Structure annealed in 35 s, f = 53.6918. Structure annealed in 35 s, f = 57.8330. Structure annealed in 36 s, f = 32.1692. Structure annealed in 35 s, f = 39.8117. Structure annealed in 35 s, f = 32.4842. Structure annealed in 35 s, f = 43.5394. Structure annealed in 34 s, f = 22.9416. Structure annealed in 35 s, f = 34.8267. Structure annealed in 34 s, f = 50.1567. Structure annealed in 36 s, f = 59.1918. Structure annealed in 34 s, f = 28.5196. Structure annealed in 35 s, f = 35.2671. Structure annealed in 35 s, f = 46.3685. Structure annealed in 34 s, f = 54.8513. Structure annealed in 34 s, f = 37.9333. Structure annealed in 34 s, f = 25.1853. Structure annealed in 35 s, f = 37.9919. Structure annealed in 35 s, f = 58.0935. Structure annealed in 34 s, f = 34.5447. Structure annealed in 35 s, f = 50.6180. Structure annealed in 35 s, f = 31.9601. Structure annealed in 35 s, f = 33.8885. Structure annealed in 35 s, f = 62.5216. Structure annealed in 35 s, f = 30.4390. Structure annealed in 34 s, f = 30.7372. Structure annealed in 34 s, f = 61.3903. Structure annealed in 34 s, f = 66.9359. Structure annealed in 36 s, f = 55.9275. Structure annealed in 35 s, f = 27.4435. Structure annealed in 36 s, f = 68.6317. Structure annealed in 35 s, f = 54.5995. Structure annealed in 34 s, f = 23.3860. Structure annealed in 35 s, f = 46.6839. Structure annealed in 35 s, f = 46.0592. Structure annealed in 35 s, f = 38.6354. Structure annealed in 35 s, f = 31.8324. Structure annealed in 35 s, f = 35.2038. Structure annealed in 34 s, f = 21.5157. Structure annealed in 35 s, f = 41.0901. Structure annealed in 34 s, f = 35.3287. Structure annealed in 36 s, f = 48.2784. Structure annealed in 34 s, f = 16.7706. Structure annealed in 34 s, f = 38.9572. Structure annealed in 35 s, f = 25.8909. Structure annealed in 35 s, f = 30.6635. Structure annealed in 36 s, f = 45.9324. Structure annealed in 34 s, f = 28.2757. Structure annealed in 35 s, f = 42.1432. Structure annealed in 35 s, f = 26.3790. Structure annealed in 34 s, f = 51.0485. Structure annealed in 36 s, f = 30.6876. Structure annealed in 34 s, f = 32.2736. Structure annealed in 34 s, f = 53.5347. Structure annealed in 34 s, f = 18.7513. Structure annealed in 33 s, f = 32.0446. Structure annealed in 34 s, f = 57.9697. Structure annealed in 34 s, f = 48.7831. Structure annealed in 34 s, f = 59.2352. Structure annealed in 34 s, f = 45.2681. Structure annealed in 34 s, f = 59.4916. Structure annealed in 35 s, f = 38.2078. Structure annealed in 36 s, f = 44.5844. Structure annealed in 35 s, f = 43.5631. Structure annealed in 34 s, f = 50.0980. Structure annealed in 34 s, f = 33.3856. Structure annealed in 34 s, f = 36.6453. Structure annealed in 36 s, f = 30.8331. Structure annealed in 35 s, f = 51.1963. Structure annealed in 34 s, f = 28.5816. Structure annealed in 35 s, f = 53.2025. Structure annealed in 35 s, f = 43.2963. Structure annealed in 36 s, f = 38.3742. Structure annealed in 36 s, f = 26.4358. Structure annealed in 35 s, f = 44.2130. Structure annealed in 36 s, f = 45.4547. Structure annealed in 35 s, f = 39.7868. Structure annealed in 35 s, f = 30.3923. Structure annealed in 34 s, f = 37.0795. Structure annealed in 36 s, f = 30.4900. Structure annealed in 35 s, f = 41.7480. Structure annealed in 34 s, f = 27.1391. Structure annealed in 33 s, f = 32.5514. Structure annealed in 33 s, f = 34.0184. Structure annealed in 35 s, f = 37.2175. Structure annealed in 35 s, f = 31.2087. Structure annealed in 35 s, f = 40.0712. Structure annealed in 35 s, f = 22.5609. 100 structures finished in 1691 s (16 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 16.77 45 16.2 1.32 12 14.9 0.31 22 321.9 25.36 2 18.75 38 14.4 1.94 14 13.9 0.67 14 238.5 32.72 3 21.52 54 18.9 1.48 17 18.1 0.65 27 350.1 28.66 4 22.56 42 18.5 1.41 18 15.6 0.46 19 299.9 32.39 5 22.94 41 16.9 1.08 21 18.7 0.46 18 337.7 39.08 6 23.39 57 18.6 1.66 20 21.4 0.56 23 350.5 35.01 7 25.19 63 22.6 1.53 20 20.6 0.42 22 331.8 37.79 8 25.26 53 19.7 1.67 19 21.7 0.58 25 371.3 34.00 9 25.89 66 23.7 1.84 15 21.2 0.70 30 391.6 34.46 10 26.38 57 19.7 1.41 19 21.7 0.44 25 427.1 42.05 11 26.44 51 20.5 1.32 25 20.4 0.54 33 423.1 28.78 12 27.14 51 19.4 1.26 17 16.1 0.42 15 365.2 51.88 13 27.44 50 18.6 1.23 20 20.6 0.52 22 440.7 49.34 14 28.28 61 21.5 1.31 17 20.1 0.53 30 499.7 41.07 15 28.30 63 21.3 1.49 9 15.9 0.29 21 453.4 44.44 16 28.52 64 22.8 2.01 13 22.1 0.65 31 453.0 36.12 17 28.58 45 17.0 1.19 14 18.2 0.57 22 446.7 43.70 18 30.39 67 25.3 1.08 23 22.8 0.56 23 401.6 39.89 19 30.44 40 18.2 1.36 16 15.5 0.52 21 459.7 40.60 20 30.49 67 25.8 1.86 24 24.0 0.67 21 386.8 34.80 Ave 25.73 54 20.0 1.47 18 19.2 0.53 23 387.5 37.61 +/- 3.69 9 2.9 0.27 4 2.9 0.11 5 62.9 6.60 Min 16.77 38 14.4 1.08 9 13.9 0.29 14 238.5 25.36 Max 30.49 67 25.8 2.01 25 24.0 0.70 33 499.7 51.88 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>