___________________________________________________________________ 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N ILE 19 123.919 124.781 0.862 6 HN ILE 19 8.030 8.966 0.940 7 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 HB2 GLU- 75 1.941 1.891 0.050 1 HB3 GLU- 75 2.094 2.016 0.078 1 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 39 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 74 395 1 -0.050 HB2 GLU- 75 396 1 -0.306 HG LEU 74 406 1 -0.301 HG LEU 74 507 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 1229 2 0.936 HN ILE 19 1229 3 0.862 N ILE 19 89 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 4678 of 8314 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.93E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 867 upper limits added, 16/0 at lower/upper bound, average 3.63 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 867 upper limits, 3584 assignments. - candid: caltab Distance constraints: -2.99 A: 118 13.6% 3.00-3.99 A: 535 61.7% 4.00-4.99 A: 211 24.3% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 867 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 418 of 8314 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, 249 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" 1138 of 3276 peaks, 3218 of 8314 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, 1/31 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, 2796 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.3% 3.00-3.99 A: 391 53.3% 4.00-4.99 A: 286 39.0% 5.00-5.99 A: 39 5.3% 6.00- A: 0 0.0% All: 733 100.0% - candid: distance delete 2796 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 867 upper limits, 3584 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 73 upper limits, 249 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, 2796 assignments. - candid: distance unique 59 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 386 of 1599 distance constraints, 1805 of 6418 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 386 constraints: 2 unchanged, 384 combined, 0 deleted. - candid: distance select "*, *" 1599 of 1599 distance constraints, 8349 of 8349 assignments selected. - candid: distance multiple 363 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1236 upper limits, 7293 assignments. - candid: caltab Distance constraints: -2.99 A: 162 13.1% 3.00-3.99 A: 789 63.8% 4.00-4.99 A: 272 22.0% 5.00-5.99 A: 13 1.1% 6.00- A: 0 0.0% All: 1236 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, 1236 upper limits, 7293 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 111 s, f = 663.060. Structure annealed in 120 s, f = 708.331. Structure annealed in 115 s, f = 641.436. Structure annealed in 116 s, f = 603.222. Structure annealed in 121 s, f = 661.993. Structure annealed in 118 s, f = 627.858. Structure annealed in 118 s, f = 569.845. Structure annealed in 123 s, f = 480.568. Structure annealed in 116 s, f = 662.836. Structure annealed in 120 s, f = 558.677. Structure annealed in 121 s, f = 629.695. Structure annealed in 120 s, f = 626.037. Structure annealed in 116 s, f = 546.970. Structure annealed in 118 s, f = 538.057. Structure annealed in 121 s, f = 649.157. Structure annealed in 119 s, f = 532.397. Structure annealed in 115 s, f = 622.680. Structure annealed in 122 s, f = 610.148. Structure annealed in 119 s, f = 537.693. Structure annealed in 120 s, f = 648.385. Structure annealed in 121 s, f = 568.802. Structure annealed in 126 s, f = 647.077. Structure annealed in 119 s, f = 594.700. Structure annealed in 121 s, f = 557.403. Structure annealed in 120 s, f = 592.481. Structure annealed in 119 s, f = 510.340. Structure annealed in 117 s, f = 523.640. Structure annealed in 127 s, f = 642.332. Structure annealed in 122 s, f = 564.294. Structure annealed in 122 s, f = 592.084. Structure annealed in 120 s, f = 794.534. Structure annealed in 122 s, f = 599.886. Structure annealed in 117 s, f = 483.358. Structure annealed in 119 s, f = 584.070. Structure annealed in 118 s, f = 567.080. Structure annealed in 126 s, f = 606.358. Structure annealed in 120 s, f = 616.559. Structure annealed in 120 s, f = 716.126. Structure annealed in 124 s, f = 537.864. Structure annealed in 122 s, f = 605.634. Structure annealed in 104 s, f = 623.549. Structure annealed in 104 s, f = 592.181. Structure annealed in 109 s, f = 687.753. Structure annealed in 105 s, f = 564.254. Structure annealed in 117 s, f = 770.239. Structure annealed in 118 s, f = 610.388. Structure annealed in 113 s, f = 565.436. Structure annealed in 115 s, f = 619.306. Structure annealed in 113 s, f = 593.853. Structure annealed in 118 s, f = 574.369. Structure annealed in 113 s, f = 469.416. Structure annealed in 114 s, f = 730.756. Structure annealed in 121 s, f = 717.845. Structure annealed in 115 s, f = 750.543. Structure annealed in 109 s, f = 532.663. Structure annealed in 115 s, f = 491.589. Structure annealed in 112 s, f = 521.873. Structure annealed in 117 s, f = 576.640. Structure annealed in 117 s, f = 525.785. Structure annealed in 114 s, f = 613.442. Structure annealed in 113 s, f = 563.089. Structure annealed in 108 s, f = 535.401. Structure annealed in 117 s, f = 640.674. Structure annealed in 112 s, f = 537.274. Structure annealed in 119 s, f = 634.946. Structure annealed in 116 s, f = 576.412. Structure annealed in 116 s, f = 642.532. Structure annealed in 115 s, f = 546.778. Structure annealed in 117 s, f = 752.636. Structure annealed in 112 s, f = 439.850. Structure annealed in 116 s, f = 528.530. Structure annealed in 118 s, f = 558.487. Structure annealed in 115 s, f = 599.636. Structure annealed in 116 s, f = 521.939. Structure annealed in 114 s, f = 581.251. Structure annealed in 116 s, f = 568.879. Structure annealed in 118 s, f = 778.408. Structure annealed in 116 s, f = 553.066. Structure annealed in 117 s, f = 633.616. Structure annealed in 112 s, f = 570.427. Structure annealed in 114 s, f = 615.148. Structure annealed in 109 s, f = 632.386. Structure annealed in 115 s, f = 456.815. Structure annealed in 118 s, f = 680.633. Structure annealed in 117 s, f = 739.608. Structure annealed in 115 s, f = 573.058. Structure annealed in 115 s, f = 486.841. Structure annealed in 114 s, f = 684.495. Structure annealed in 113 s, f = 597.670. Structure annealed in 116 s, f = 607.125. Structure annealed in 116 s, f = 922.034. Structure annealed in 118 s, f = 641.278. Structure annealed in 116 s, f = 742.170. Structure annealed in 116 s, f = 522.143. Structure annealed in 112 s, f = 470.192. Structure annealed in 115 s, f = 653.354. Structure annealed in 113 s, f = 460.882. Structure annealed in 117 s, f = 537.012. Structure annealed in 115 s, f = 792.320. Structure annealed in 116 s, f = 749.583. 100 structures finished in 5775 s (57 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 1 439.85 27 260.6 3.10 285 154.0 0.93 81 1852.2 91.50 2 456.82 34 284.3 2.87 352 182.6 1.05 75 1505.2 59.82 3 460.88 29 244.4 2.89 357 186.1 1.30 70 1534.1106.09 4 469.42 34 276.7 2.89 331 180.1 1.04 63 1501.5 82.46 5 470.19 29 286.0 2.62 328 178.4 0.98 67 1372.8 70.83 6 480.57 30 296.1 3.16 307 172.4 0.93 82 1638.4 59.42 7 483.36 28 251.0 2.86 324 176.0 1.35 74 1949.9 87.31 8 486.84 31 259.8 3.62 326 185.7 1.07 75 1634.0 58.33 9 491.59 31 259.7 4.12 351 188.9 1.11 70 1788.4 73.69 10 510.34 32 292.3 2.76 320 174.9 1.13 67 1659.2117.73 11 521.87 33 273.8 2.93 368 192.8 1.19 79 1952.0 70.30 12 521.94 39 289.6 3.62 278 151.1 0.86 79 2118.8 87.56 13 522.14 40 293.8 4.40 335 179.4 1.01 63 1485.3 75.97 14 523.64 34 281.2 2.72 337 183.3 1.21 65 1695.7117.13 15 525.78 40 296.5 2.97 338 182.6 0.86 73 1897.2 98.05 16 528.53 36 302.2 2.61 349 189.0 0.98 77 1825.0114.11 17 532.40 34 277.1 4.11 375 194.2 1.04 76 1971.2 73.33 18 532.64 36 265.1 3.05 406 220.2 1.38 74 1532.1 65.72 19 535.40 42 299.7 2.81 366 190.3 1.06 78 1702.6 77.19 20 537.01 38 299.2 3.39 352 199.4 1.20 66 1579.7 74.34 Ave 501.56 34 279.5 3.17 339 183.1 1.08 73 1709.8 83.04 +/- 30.02 4 17.1 0.52 29 14.4 0.15 6 196.1 18.52 Min 439.85 27 244.4 2.61 278 151.1 0.86 63 1372.8 58.33 Max 537.01 42 302.2 4.40 406 220.2 1.38 82 2118.8117.73 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, 1236 upper limits, 7293 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 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 : 36 with multiple assignment possibilities : 1020 with given assignment possibilities : 0 with unique volume contribution : 178 with multiple volume contributions : 878 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 816 with assignment : 1081 with unique assignment : 300 with multiple assignment : 781 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 : 1081 Atoms with eliminated volume contribution > 2.5: QB ALA 33 4.4 HA LYS+ 44 2.7 HB3 LYS+ 55 2.6 HA1 GLY 58 4.3 HA PRO 59 3.0 QG2 VAL 62 3.6 HA ILE 68 2.8 HB3 SER 69 3.0 HA VAL 73 4.7 HG LEU 74 9.1 HG3 ARG+ 84 4.1 HG3 PRO 86 3.2 HB2 SER 88 2.7 HA ASN 89 11.0 QG2 VAL 94 3.0 QD1 ILE 100 4.0 QG2 ILE 101 7.2 QD1 ILE 101 5.0 QB ALA 103 3.0 HG3 LYS+ 108 4.0 QG2 VAL 125 3.0 HB3 MET 126 4.6 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 : 22 with multiple volume contributions : 56 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 34 with multiple assignment : 52 with reference assignment : 27 with identical reference assignment : 21 with compatible reference assignment : 6 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 33 with multiple assignment possibilities : 742 with given assignment possibilities : 0 with unique volume contribution : 167 with multiple volume contributions : 608 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 278 with assignment : 860 with unique assignment : 265 with multiple assignment : 595 with reference assignment : 617 with identical reference assignment : 222 with compatible reference assignment : 343 with incompatible reference assignment : 39 with additional reference assignment : 13 with additional assignment : 256 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.7 HN SER 69 2.5 HA ASN 89 3.1 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 4811 of 8237 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.31E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 406 of 8237 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.06E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 3020 of 8237 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.21E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 8237 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 4667 of 7901 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.47E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 884 upper limits added, 2/531 at lower/upper bound, average 5.25 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 884 upper limits, 3590 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 20 2.3% 4.00-4.99 A: 167 18.9% 5.00-5.99 A: 693 78.4% 6.00- A: 0 0.0% All: 884 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 399 of 7901 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.22E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/7 at lower/upper bound, average 4.79 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 71 upper limits, 228 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.5% 4.00-4.99 A: 37 52.1% 5.00-5.99 A: 28 39.4% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 2835 of 7901 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.86E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 712 upper limits added, 0/53 at lower/upper bound, average 4.51 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 712 upper limits, 2392 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 110 15.4% 4.00-4.99 A: 455 63.9% 5.00-5.99 A: 145 20.4% 6.00- A: 0 0.0% All: 712 100.0% - candid: distance delete 2392 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 884 upper limits, 3590 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 71 upper limits, 228 assignments. - candid: distance unique 25 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 712 upper limits, 2392 assignments. - candid: distance unique 82 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 339 of 1560 distance constraints, 1710 of 5970 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 339 constraints: 3 unchanged, 336 combined, 0 deleted. - candid: distance select "*, *" 1560 of 1560 distance constraints, 7662 of 7662 assignments selected. - candid: distance multiple 546 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1014 upper limits, 6240 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 102 10.1% 4.00-4.99 A: 584 57.6% 5.00-5.99 A: 324 32.0% 6.00- A: 0 0.0% All: 1014 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, 1014 upper limits, 6240 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 79 s, f = 80.4225. Structure annealed in 83 s, f = 110.402. Structure annealed in 81 s, f = 114.675. Structure annealed in 79 s, f = 92.8740. Structure annealed in 82 s, f = 124.684. Structure annealed in 81 s, f = 85.7345. Structure annealed in 81 s, f = 93.6341. Structure annealed in 80 s, f = 83.5969. Structure annealed in 81 s, f = 67.5526. Structure annealed in 81 s, f = 125.643. Structure annealed in 82 s, f = 126.578. Structure annealed in 84 s, f = 89.1609. Structure annealed in 81 s, f = 98.3054. Structure annealed in 77 s, f = 75.1919. Structure annealed in 81 s, f = 73.6835. Structure annealed in 77 s, f = 109.232. Structure annealed in 78 s, f = 164.469. Structure annealed in 74 s, f = 105.205. Structure annealed in 75 s, f = 130.882. Structure annealed in 78 s, f = 84.9568. Structure annealed in 80 s, f = 116.890. Structure annealed in 79 s, f = 92.3374. Structure annealed in 81 s, f = 130.285. Structure annealed in 78 s, f = 126.284. Structure annealed in 79 s, f = 120.561. Structure annealed in 76 s, f = 104.380. Structure annealed in 84 s, f = 144.717. Structure annealed in 78 s, f = 113.791. Structure annealed in 77 s, f = 79.2084. Structure annealed in 79 s, f = 86.4807. Structure annealed in 77 s, f = 70.9053. Structure annealed in 80 s, f = 74.1480. Structure annealed in 78 s, f = 82.9835. Structure annealed in 78 s, f = 68.2413. Structure annealed in 80 s, f = 71.9479. Structure annealed in 78 s, f = 103.968. Structure annealed in 79 s, f = 95.1793. Structure annealed in 80 s, f = 95.0452. Structure annealed in 81 s, f = 109.693. Structure annealed in 78 s, f = 93.7106. Structure annealed in 76 s, f = 107.477. Structure annealed in 80 s, f = 115.244. Structure annealed in 78 s, f = 90.4391. Structure annealed in 79 s, f = 67.8706. Structure annealed in 78 s, f = 112.076. Structure annealed in 80 s, f = 77.7769. Structure annealed in 78 s, f = 83.6708. Structure annealed in 80 s, f = 61.8649. Structure annealed in 80 s, f = 87.6404. Structure annealed in 77 s, f = 85.2323. Structure annealed in 78 s, f = 72.2658. Structure annealed in 80 s, f = 93.9956. Structure annealed in 78 s, f = 91.9659. Structure annealed in 81 s, f = 83.3031. Structure annealed in 81 s, f = 137.809. Structure annealed in 80 s, f = 92.4927. Structure annealed in 82 s, f = 94.4255. Structure annealed in 80 s, f = 142.894. Structure annealed in 79 s, f = 84.0704. Structure annealed in 83 s, f = 106.249. Structure annealed in 80 s, f = 80.4246. Structure annealed in 80 s, f = 84.4431. Structure annealed in 82 s, f = 117.882. Structure annealed in 77 s, f = 123.175. Structure annealed in 81 s, f = 88.4004. Structure annealed in 80 s, f = 88.3619. Structure annealed in 83 s, f = 110.079. Structure annealed in 79 s, f = 141.794. Structure annealed in 80 s, f = 100.537. Structure annealed in 82 s, f = 109.772. Structure annealed in 81 s, f = 77.4600. Structure annealed in 79 s, f = 70.5958. Structure annealed in 78 s, f = 102.933. Structure annealed in 82 s, f = 110.812. Structure annealed in 79 s, f = 79.7681. Structure annealed in 81 s, f = 92.7315. Structure annealed in 79 s, f = 92.3665. Structure annealed in 81 s, f = 107.971. Structure annealed in 81 s, f = 107.389. Structure annealed in 80 s, f = 175.452. Structure annealed in 80 s, f = 93.4006. Structure annealed in 78 s, f = 141.653. Structure annealed in 79 s, f = 136.526. Structure annealed in 78 s, f = 86.1014. Structure annealed in 76 s, f = 76.2078. Structure annealed in 75 s, f = 88.2820. Structure annealed in 77 s, f = 103.634. Structure annealed in 74 s, f = 90.7881. Structure annealed in 75 s, f = 109.793. Structure annealed in 79 s, f = 120.535. Structure annealed in 77 s, f = 86.7211. Structure annealed in 81 s, f = 107.720. Structure annealed in 82 s, f = 113.713. Structure annealed in 79 s, f = 114.209. Structure annealed in 79 s, f = 108.633. Structure annealed in 76 s, f = 77.3147. Structure annealed in 80 s, f = 106.384. Structure annealed in 79 s, f = 109.918. Structure annealed in 80 s, f = 98.3736. Structure annealed in 78 s, f = 81.4276. 100 structures finished in 3852 s (38 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 61.86 2 56.1 1.30 51 42.3 0.55 47 767.8 46.56 2 67.55 9 60.5 1.50 40 43.9 0.71 55 821.4 44.31 3 67.87 12 63.3 1.70 54 44.6 0.56 38 637.1 33.28 4 68.24 7 55.3 1.31 39 41.2 0.48 48 862.4 52.84 5 70.60 11 68.9 1.53 49 44.9 0.66 45 691.8 35.26 6 70.91 9 59.4 1.11 57 47.2 0.76 45 736.3 37.05 7 71.95 9 60.7 1.60 63 50.1 0.59 47 713.5 42.24 8 72.27 11 66.3 1.43 66 54.2 0.61 46 648.6 32.43 9 73.68 9 63.5 2.43 58 50.7 0.53 52 737.2 31.76 10 74.15 10 63.5 1.65 55 47.6 0.58 57 776.4 43.20 11 75.19 12 66.8 1.37 54 48.9 0.76 40 625.4 38.43 12 76.21 19 68.8 1.44 52 44.2 0.56 49 778.0 28.28 13 77.32 8 60.3 1.58 67 52.7 0.55 56 870.0 46.48 14 77.46 14 66.7 2.01 52 46.1 0.55 50 731.1 41.31 15 77.78 7 65.6 1.69 62 48.8 0.57 40 720.7 48.67 16 79.21 12 70.2 2.15 55 47.5 0.41 45 698.8 36.34 17 79.77 10 60.9 1.43 78 55.6 0.59 52 846.0 36.71 18 80.42 13 58.5 1.63 70 54.4 0.60 48 814.2 49.86 19 80.42 9 60.1 1.93 65 49.9 0.65 47 863.7 40.66 20 81.43 16 62.3 1.77 61 51.3 0.54 58 877.8 43.08 Ave 74.21 10 62.9 1.63 57 48.3 0.59 48 760.9 40.44 +/- 5.14 3 4.1 0.31 9 4.0 0.08 5 78.0 6.44 Min 61.86 2 55.3 1.11 39 41.2 0.41 38 625.4 28.28 Max 81.43 19 70.2 2.43 78 55.6 0.76 58 877.8 52.84 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, 1014 upper limits, 6240 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 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 : 36 with multiple assignment possibilities : 1020 with given assignment possibilities : 0 with unique volume contribution : 369 with multiple volume contributions : 687 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 825 with assignment : 1072 with unique assignment : 482 with multiple assignment : 590 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 : 1072 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.6 QD2 LEU 23 4.0 QB ALA 33 7.7 HA1 GLY 58 7.5 QG2 VAL 62 2.8 HN LYS+ 66 3.7 HA ILE 68 2.8 HB3 SER 69 4.0 QB ALA 70 2.6 HA VAL 73 2.5 HG LEU 74 6.0 QD1 LEU 74 3.0 HB2 ARG+ 84 3.1 HB2 PRO 86 3.8 HG3 PRO 86 2.6 HB2 SER 88 3.0 HA ASN 89 7.3 HB3 MET 97 2.8 HB2 HIS+ 98 2.5 QD1 ILE 100 5.0 QG2 ILE 101 5.0 QD1 ILE 101 4.9 QB ALA 103 3.3 HG3 LYS+ 108 3.9 QG2 VAL 125 3.0 HB3 MET 126 3.7 HG3 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 : 41 with multiple volume contributions : 37 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 53 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 33 with multiple assignment possibilities : 742 with given assignment possibilities : 0 with unique volume contribution : 363 with multiple volume contributions : 412 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 301 with assignment : 837 with unique assignment : 458 with multiple assignment : 379 with reference assignment : 617 with identical reference assignment : 366 with compatible reference assignment : 198 with incompatible reference assignment : 36 with additional reference assignment : 17 with additional assignment : 237 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.8 HB ILE 48 2.8 HA ASN 89 2.9 HB VAL 99 2.7 QG2 THR 106 3.3 HN LYS+ 113 3.0 HN CYS 121 2.7 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 3171 of 5254 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.56E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 302 of 5254 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1781 of 5254 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.96E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 5254 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 3023 of 5003 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.28E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 852 upper limits added, 2/452 at lower/upper bound, average 5.19 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 852 upper limits, 1914 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 24 2.8% 4.00-4.99 A: 194 22.8% 5.00-5.99 A: 630 73.9% 6.00- A: 0 0.0% All: 852 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 295 of 5003 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.96E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/1 at lower/upper bound, average 4.71 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 69 upper limits, 122 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 7 10.1% 4.00-4.99 A: 39 56.5% 5.00-5.99 A: 23 33.3% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1685 of 5003 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" 684 upper limits added, 0/59 at lower/upper bound, average 4.59 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 684 upper limits, 1214 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 89 13.0% 4.00-4.99 A: 428 62.6% 5.00-5.99 A: 165 24.1% 6.00- A: 0 0.0% All: 684 100.0% - candid: distance delete 1214 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 852 upper limits, 1914 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 69 upper limits, 122 assignments. - candid: distance unique 56 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 684 upper limits, 1214 assignments. - candid: distance unique 143 duplicate distance constraints deleted. - candid: distance multiple 496 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 910 upper limits, 2202 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.3% 3.00-3.99 A: 56 6.2% 4.00-4.99 A: 353 38.8% 5.00-5.99 A: 498 54.7% 6.00- A: 0 0.0% All: 910 100.0% - 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, 910 upper limits, 2202 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 50 s, f = 143.519. Structure annealed in 54 s, f = 138.794. Structure annealed in 52 s, f = 97.8951. Structure annealed in 51 s, f = 99.3755. Structure annealed in 52 s, f = 103.848. Structure annealed in 51 s, f = 127.540. Structure annealed in 51 s, f = 143.815. Structure annealed in 53 s, f = 179.917. Structure annealed in 50 s, f = 147.392. Structure annealed in 52 s, f = 130.177. Structure annealed in 50 s, f = 137.311. Structure annealed in 53 s, f = 243.696. Structure annealed in 51 s, f = 123.808. Structure annealed in 51 s, f = 137.764. Structure annealed in 53 s, f = 173.201. Structure annealed in 51 s, f = 180.810. Structure annealed in 50 s, f = 130.055. Structure annealed in 53 s, f = 177.729. Structure annealed in 51 s, f = 105.322. Structure annealed in 51 s, f = 80.6436. Structure annealed in 51 s, f = 152.320. Structure annealed in 53 s, f = 159.329. Structure annealed in 52 s, f = 148.544. Structure annealed in 51 s, f = 117.609. Structure annealed in 51 s, f = 77.3943. Structure annealed in 51 s, f = 143.275. Structure annealed in 51 s, f = 135.300. Structure annealed in 49 s, f = 167.373. Structure annealed in 54 s, f = 117.237. Structure annealed in 53 s, f = 117.120. Structure annealed in 51 s, f = 163.793. Structure annealed in 52 s, f = 153.815. Structure annealed in 50 s, f = 103.898. Structure annealed in 53 s, f = 131.640. Structure annealed in 52 s, f = 166.777. Structure annealed in 53 s, f = 153.286. Structure annealed in 51 s, f = 136.795. Structure annealed in 53 s, f = 111.608. Structure annealed in 52 s, f = 158.142. Structure annealed in 50 s, f = 162.674. Structure annealed in 51 s, f = 126.021. Structure annealed in 53 s, f = 167.377. Structure annealed in 53 s, f = 151.687. Structure annealed in 51 s, f = 162.272. Structure annealed in 54 s, f = 133.872. Structure annealed in 54 s, f = 147.705. Structure annealed in 51 s, f = 87.0847. Structure annealed in 51 s, f = 109.914. Structure annealed in 51 s, f = 186.211. Structure annealed in 51 s, f = 157.047. Structure annealed in 53 s, f = 165.877. Structure annealed in 52 s, f = 156.975. Structure annealed in 54 s, f = 182.082. Structure annealed in 53 s, f = 93.3229. Structure annealed in 52 s, f = 133.329. Structure annealed in 52 s, f = 97.0500. Structure annealed in 53 s, f = 119.250. Structure annealed in 53 s, f = 118.395. Structure annealed in 52 s, f = 178.495. Structure annealed in 54 s, f = 85.4557. Structure annealed in 50 s, f = 136.764. Structure annealed in 53 s, f = 104.476. Structure annealed in 52 s, f = 115.813. Structure annealed in 53 s, f = 164.955. Structure annealed in 50 s, f = 125.095. Structure annealed in 50 s, f = 127.221. Structure annealed in 50 s, f = 150.788. Structure annealed in 51 s, f = 143.727. Structure annealed in 52 s, f = 127.217. Structure annealed in 53 s, f = 109.348. Structure annealed in 52 s, f = 163.760. Structure annealed in 53 s, f = 175.563. Structure annealed in 50 s, f = 101.837. Structure annealed in 51 s, f = 139.320. Structure annealed in 51 s, f = 146.531. Structure annealed in 53 s, f = 169.792. Structure annealed in 51 s, f = 159.952. Structure annealed in 50 s, f = 140.176. Structure annealed in 51 s, f = 128.286. Structure annealed in 51 s, f = 173.913. Structure annealed in 50 s, f = 100.830. Structure annealed in 51 s, f = 127.912. Structure annealed in 52 s, f = 158.058. Structure annealed in 52 s, f = 130.603. Structure annealed in 51 s, f = 131.906. Structure annealed in 50 s, f = 118.311. Structure annealed in 51 s, f = 160.994. Structure annealed in 52 s, f = 162.917. Structure annealed in 52 s, f = 187.709. Structure annealed in 50 s, f = 104.448. Structure annealed in 50 s, f = 97.2542. Structure annealed in 52 s, f = 182.911. Structure annealed in 49 s, f = 122.836. Structure annealed in 52 s, f = 148.395. Structure annealed in 52 s, f = 157.333. Structure annealed in 51 s, f = 122.463. Structure annealed in 50 s, f = 121.493. Structure annealed in 53 s, f = 122.021. Structure annealed in 51 s, f = 110.522. Structure annealed in 52 s, f = 126.681. 100 structures finished in 2548 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 77.39 31 68.1 1.36 63 46.7 0.70 51 804.9 36.39 2 80.64 36 67.0 1.56 71 52.6 0.68 49 792.8 33.38 3 85.46 41 69.5 1.67 58 46.9 0.54 56 884.2 42.96 4 87.08 45 75.9 2.47 66 51.4 0.59 47 709.3 33.19 5 93.32 43 74.2 1.56 77 55.7 0.62 57 932.2 40.80 6 97.05 45 74.6 1.77 78 59.0 0.60 61 974.3 42.27 7 97.25 41 76.6 1.55 88 61.9 0.84 58 894.8 41.30 8 97.90 37 67.5 1.61 81 61.5 0.62 58 998.0 58.84 9 99.38 41 78.0 1.76 90 62.3 0.67 47 744.3 41.63 10 100.83 44 74.8 1.76 102 67.9 0.61 62 843.0 35.62 11 101.84 41 75.2 2.10 82 59.2 0.53 48 803.2 48.17 12 103.85 47 76.4 1.60 83 58.0 0.67 51 909.9 34.51 13 103.90 41 73.5 1.43 97 65.2 0.78 64 1004.1 36.95 14 104.45 38 71.5 2.07 96 61.5 0.68 57 941.0 52.65 15 104.48 43 76.5 1.55 109 68.1 0.67 57 853.8 39.04 16 105.32 45 79.1 1.72 89 58.8 0.54 62 983.2 31.65 17 109.35 47 80.3 1.72 114 74.2 0.75 53 799.4 38.56 18 109.91 39 72.5 1.54 96 60.9 0.63 56 1117.6 46.52 19 110.52 54 83.7 1.41 90 60.2 0.69 55 918.0 34.34 20 111.60 39 75.4 1.87 79 58.7 0.55 54 999.8 53.24 Ave 99.08 42 74.5 1.70 85 59.5 0.65 55 895.4 41.10 +/- 9.61 5 4.2 0.26 14 6.6 0.08 5 99.8 7.28 Min 77.39 31 67.0 1.36 58 46.7 0.53 47 709.3 31.65 Max 111.60 54 83.7 2.47 114 74.2 0.84 64 1117.6 58.84 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, 910 upper limits, 2202 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 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 : 36 with multiple assignment possibilities : 1020 with given assignment possibilities : 0 with unique volume contribution : 430 with multiple volume contributions : 626 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 840 with assignment : 1057 with unique assignment : 526 with multiple assignment : 531 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: HG LEU 17 2.6 QD2 LEU 23 7.0 QB ALA 33 4.9 HA LYS+ 44 3.5 HA VAL 47 2.6 HA ILE 48 2.7 HB ILE 48 3.0 HA1 GLY 58 6.0 QG2 VAL 62 4.4 HN LYS+ 66 2.9 HA ILE 68 2.8 HB3 SER 69 4.0 HG LEU 74 6.4 HB2 ARG+ 84 2.9 HG3 ARG+ 84 3.2 HB2 PRO 86 4.6 HB2 SER 88 4.2 HA ASN 89 10.1 HA MET 97 4.4 HB3 MET 97 2.6 HG3 MET 97 2.5 QD1 ILE 100 5.0 QG2 ILE 101 5.0 QD1 ILE 101 4.9 QB ALA 103 3.1 HB2 PRO 104 3.1 HA THR 106 3.0 QG2 THR 106 4.8 HG3 LYS+ 108 3.8 QG2 VAL 125 4.0 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 : 42 with multiple volume contributions : 36 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 54 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 33 with multiple assignment possibilities : 742 with given assignment possibilities : 0 with unique volume contribution : 376 with multiple volume contributions : 399 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 300 with assignment : 838 with unique assignment : 468 with multiple assignment : 370 with reference assignment : 617 with identical reference assignment : 362 with compatible reference assignment : 201 with incompatible reference assignment : 36 with additional reference assignment : 18 with additional assignment : 239 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.7 HA ILE 48 2.6 HB ILE 48 3.4 HA ASN 89 3.4 HB VAL 99 2.8 QG2 THR 106 3.7 HN LYS+ 113 3.0 HN CYS 121 3.0 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2868 of 4856 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.69E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 286 of 4856 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1702 of 4856 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.44E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4856 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2689 of 4571 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.80E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 790 upper limits added, 3/121 at lower/upper bound, average 4.65 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 790 upper limits, 1518 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.4% 3.00-3.99 A: 123 15.6% 4.00-4.99 A: 387 49.0% 5.00-5.99 A: 269 34.1% 6.00- A: 0 0.0% All: 790 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 281 of 4571 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 66 upper limits added, 0/0 at lower/upper bound, average 4.27 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 66 upper limits, 105 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 19 28.8% 4.00-4.99 A: 46 69.7% 5.00-5.99 A: 1 1.5% 6.00- A: 0 0.0% All: 66 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1601 of 4571 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.74E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 669 upper limits added, 0/41 at lower/upper bound, average 4.46 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 669 upper limits, 1115 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 121 18.1% 4.00-4.99 A: 439 65.6% 5.00-5.99 A: 107 16.0% 6.00- A: 0 0.0% All: 669 100.0% - candid: distance delete 1115 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 790 upper limits, 1518 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 66 upper limits, 105 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 669 upper limits, 1115 assignments. - candid: distance unique 149 duplicate distance constraints deleted. - candid: distance multiple 454 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 857 upper limits, 1709 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.7% 3.00-3.99 A: 132 15.4% 4.00-4.99 A: 491 57.3% 5.00-5.99 A: 228 26.6% 6.00- A: 0 0.0% All: 857 100.0% - 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, 857 upper limits, 1709 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 45 s, f = 130.507. Structure annealed in 48 s, f = 119.026. Structure annealed in 46 s, f = 85.0844. Structure annealed in 47 s, f = 130.969. Structure annealed in 47 s, f = 103.455. Structure annealed in 45 s, f = 88.4648. Structure annealed in 47 s, f = 137.994. Structure annealed in 45 s, f = 67.0979. Structure annealed in 49 s, f = 66.4858. Structure annealed in 47 s, f = 97.1044. Structure annealed in 47 s, f = 131.558. Structure annealed in 46 s, f = 93.0177. Structure annealed in 47 s, f = 175.406. Structure annealed in 47 s, f = 89.1974. Structure annealed in 46 s, f = 115.173. Structure annealed in 47 s, f = 122.208. Structure annealed in 47 s, f = 153.415. Structure annealed in 48 s, f = 113.211. Structure annealed in 48 s, f = 86.2337. Structure annealed in 47 s, f = 132.205. Structure annealed in 47 s, f = 81.3135. Structure annealed in 48 s, f = 128.372. Structure annealed in 47 s, f = 101.754. Structure annealed in 47 s, f = 120.698. Structure annealed in 45 s, f = 155.853. Structure annealed in 47 s, f = 64.6437. Structure annealed in 52 s, f = 97.6144. Structure annealed in 47 s, f = 87.0380. Structure annealed in 45 s, f = 116.769. Structure annealed in 46 s, f = 155.913. Structure annealed in 47 s, f = 106.250. Structure annealed in 46 s, f = 76.0240. Structure annealed in 48 s, f = 120.843. Structure annealed in 45 s, f = 120.743. Structure annealed in 44 s, f = 117.490. Structure annealed in 48 s, f = 129.671. Structure annealed in 47 s, f = 110.934. Structure annealed in 46 s, f = 85.6389. Structure annealed in 45 s, f = 71.9659. Structure annealed in 48 s, f = 118.331. Structure annealed in 47 s, f = 68.4359. Structure annealed in 45 s, f = 127.211. Structure annealed in 47 s, f = 87.4278. Structure annealed in 48 s, f = 116.939. Structure annealed in 46 s, f = 123.402. Structure annealed in 47 s, f = 174.147. Structure annealed in 47 s, f = 160.997. Structure annealed in 46 s, f = 94.1549. Structure annealed in 46 s, f = 122.007. Structure annealed in 46 s, f = 120.747. Structure annealed in 47 s, f = 83.0025. Structure annealed in 46 s, f = 114.073. Structure annealed in 46 s, f = 154.074. Structure annealed in 45 s, f = 135.376. Structure annealed in 45 s, f = 115.773. Structure annealed in 46 s, f = 80.6895. Structure annealed in 45 s, f = 118.639. Structure annealed in 48 s, f = 188.711. Structure annealed in 47 s, f = 137.244. Structure annealed in 49 s, f = 88.8622. Structure annealed in 45 s, f = 67.0574. Structure annealed in 47 s, f = 153.805. Structure annealed in 48 s, f = 158.336. Structure annealed in 47 s, f = 112.076. Structure annealed in 47 s, f = 81.1965. Structure annealed in 47 s, f = 158.814. Structure annealed in 46 s, f = 181.029. Structure annealed in 48 s, f = 117.035. Structure annealed in 47 s, f = 127.739. Structure annealed in 47 s, f = 97.3586. Structure annealed in 47 s, f = 77.0503. Structure annealed in 47 s, f = 74.5507. Structure annealed in 47 s, f = 144.469. Structure annealed in 47 s, f = 89.5600. Structure annealed in 46 s, f = 86.7137. Structure annealed in 46 s, f = 120.632. Structure annealed in 48 s, f = 110.482. Structure annealed in 48 s, f = 168.534. Structure annealed in 48 s, f = 75.2777. Structure annealed in 46 s, f = 84.9280. Structure annealed in 48 s, f = 122.614. Structure annealed in 46 s, f = 63.4746. Structure annealed in 49 s, f = 144.954. Structure annealed in 44 s, f = 77.8121. Structure annealed in 46 s, f = 77.1089. Structure annealed in 48 s, f = 98.5467. Structure annealed in 47 s, f = 119.745. Structure annealed in 46 s, f = 72.2206. Structure annealed in 46 s, f = 84.8140. Structure annealed in 48 s, f = 76.7723. Structure annealed in 48 s, f = 108.899. Structure annealed in 49 s, f = 105.046. Structure annealed in 47 s, f = 165.651. Structure annealed in 49 s, f = 149.683. Structure annealed in 47 s, f = 131.512. Structure annealed in 47 s, f = 110.961. Structure annealed in 47 s, f = 117.083. Structure annealed in 46 s, f = 121.826. Structure annealed in 47 s, f = 105.420. Structure annealed in 46 s, f = 77.9832. 100 structures finished in 2296 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 63.47 81 59.2 1.21 34 39.9 0.55 46 729.4 31.94 2 64.64 81 60.1 1.20 64 46.2 0.50 47 672.8 30.50 3 66.49 88 61.5 1.33 56 42.8 0.63 44 708.3 42.17 4 67.06 83 60.1 1.29 77 52.5 0.54 45 621.0 34.28 5 67.10 83 62.6 1.13 52 46.2 0.74 42 654.5 37.96 6 68.44 82 59.8 1.45 63 50.1 0.75 48 662.4 30.54 7 71.97 84 62.2 1.61 63 49.3 0.47 42 695.3 52.45 8 72.22 86 67.9 1.62 54 41.1 0.51 39 650.0 36.35 9 74.55 83 65.8 2.04 79 53.0 0.55 39 627.7 40.96 10 75.28 89 66.2 1.36 63 48.6 0.70 43 720.4 42.20 11 76.02 89 66.0 1.61 56 47.6 0.62 45 739.7 49.41 12 76.77 80 63.4 1.70 76 55.1 0.48 45 723.5 40.19 13 77.05 83 64.5 1.42 62 50.7 0.54 57 826.5 37.21 14 77.11 79 59.0 1.57 64 48.7 0.51 55 876.2 45.91 15 77.81 84 63.2 1.73 80 56.2 0.75 47 704.0 35.01 16 77.98 81 57.0 1.45 80 55.9 0.84 55 870.5 45.37 17 80.69 90 67.0 1.51 72 50.7 0.56 53 827.5 43.10 18 81.20 93 72.6 1.47 72 51.4 0.46 47 737.9 40.53 19 81.31 81 61.7 1.23 88 55.6 1.01 43 776.4 37.39 20 83.00 98 73.2 1.59 65 52.0 0.67 50 717.5 36.62 Ave 74.01 85 63.6 1.47 66 49.7 0.62 47 727.1 39.51 +/- 5.84 5 4.2 0.21 12 4.6 0.14 5 73.1 5.78 Min 63.47 79 57.0 1.13 34 39.9 0.46 39 621.0 30.50 Max 83.00 98 73.2 2.04 88 56.2 1.01 57 876.2 52.45 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, 857 upper limits, 1709 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 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 : 36 with multiple assignment possibilities : 1020 with given assignment possibilities : 0 with unique volume contribution : 505 with multiple volume contributions : 551 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 845 with assignment : 1052 with unique assignment : 587 with multiple assignment : 465 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 : 1052 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.9 QB ALA 33 8.2 QG1 VAL 40 2.7 HA LYS+ 44 3.5 HA VAL 47 2.6 HA ILE 48 2.9 HB ILE 48 3.0 HA1 GLY 58 5.7 QG2 VAL 62 3.6 HN LYS+ 66 3.9 HA ILE 68 2.8 QD1 ILE 68 3.4 HB3 SER 69 3.9 HG LEU 74 6.0 QD1 LEU 74 3.0 HB2 ARG+ 84 2.7 HG3 ARG+ 84 2.9 HB2 PRO 86 4.1 HB2 SER 88 3.1 HA ASN 89 8.5 HG3 MET 97 2.6 QG1 VAL 99 2.8 QD1 ILE 100 5.0 QG2 ILE 101 5.0 QD1 ILE 101 4.7 QB ALA 103 5.3 HB2 PRO 104 3.1 HA THR 106 2.5 QG2 THR 106 3.4 HG3 LYS+ 108 3.8 HG3 MET 118 2.5 QG2 VAL 125 4.0 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 : 58 with multiple assignment : 27 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: HN VAL 47 2.6 Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 33 with multiple assignment possibilities : 742 with given assignment possibilities : 0 with unique volume contribution : 449 with multiple volume contributions : 326 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 300 with assignment : 838 with unique assignment : 538 with multiple assignment : 300 with reference assignment : 617 with identical reference assignment : 409 with compatible reference assignment : 155 with incompatible reference assignment : 36 with additional reference assignment : 17 with additional assignment : 238 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.7 HA ILE 48 2.5 HB ILE 48 3.3 HN SER 69 3.8 HA ASN 89 2.9 HB VAL 99 2.9 QG2 THR 106 3.5 HN LYS+ 113 3.0 HN CYS 121 3.0 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2619 of 4460 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.80E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 284 of 4460 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.56E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1557 of 4460 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.84E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4460 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2470 of 4237 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.71E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 782 upper limits added, 2/111 at lower/upper bound, average 4.63 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 782 upper limits, 1291 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.3% 3.00-3.99 A: 131 16.8% 4.00-4.99 A: 393 50.3% 5.00-5.99 A: 248 31.7% 6.00- A: 0 0.0% All: 782 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 274 of 4237 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.21E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.32 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 64 upper limits, 96 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 18 28.1% 4.00-4.99 A: 42 65.6% 5.00-5.99 A: 4 6.3% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1493 of 4237 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" 663 upper limits added, 0/53 at lower/upper bound, average 4.59 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 663 upper limits, 1001 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 85 12.8% 4.00-4.99 A: 421 63.5% 5.00-5.99 A: 155 23.4% 6.00- A: 0 0.0% All: 663 100.0% - candid: distance delete 1001 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 782 upper limits, 1291 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 64 upper limits, 96 assignments. - candid: distance unique 82 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 663 upper limits, 1001 assignments. - candid: distance unique 169 duplicate distance constraints deleted. - candid: distance multiple 459 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 799 upper limits, 1366 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 99 12.4% 4.00-4.99 A: 454 56.8% 5.00-5.99 A: 241 30.2% 6.00- A: 0 0.0% All: 799 100.0% - 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, 799 upper limits, 1366 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 44 s, f = 111.848. Structure annealed in 43 s, f = 73.0508. Structure annealed in 43 s, f = 107.803. Structure annealed in 44 s, f = 93.6351. Structure annealed in 43 s, f = 89.8713. Structure annealed in 43 s, f = 80.8706. Structure annealed in 45 s, f = 138.726. Structure annealed in 44 s, f = 144.601. Structure annealed in 44 s, f = 147.866. Structure annealed in 44 s, f = 104.966. Structure annealed in 42 s, f = 100.214. Structure annealed in 42 s, f = 96.0468. Structure annealed in 43 s, f = 90.7235. Structure annealed in 44 s, f = 91.2160. Structure annealed in 43 s, f = 69.3771. Structure annealed in 44 s, f = 85.3190. Structure annealed in 45 s, f = 90.9360. Structure annealed in 44 s, f = 51.9750. Structure annealed in 43 s, f = 62.9151. Structure annealed in 43 s, f = 69.8153. Structure annealed in 42 s, f = 118.563. Structure annealed in 44 s, f = 98.0518. Structure annealed in 42 s, f = 55.3755. Structure annealed in 45 s, f = 123.667. Structure annealed in 44 s, f = 111.888. Structure annealed in 44 s, f = 141.383. Structure annealed in 43 s, f = 108.851. Structure annealed in 43 s, f = 75.2686. Structure annealed in 43 s, f = 52.8374. Structure annealed in 44 s, f = 129.179. Structure annealed in 42 s, f = 103.760. Structure annealed in 42 s, f = 51.4763. Structure annealed in 43 s, f = 82.0192. Structure annealed in 44 s, f = 102.504. Structure annealed in 44 s, f = 82.4361. Structure annealed in 44 s, f = 100.473. Structure annealed in 44 s, f = 100.158. Structure annealed in 43 s, f = 52.4366. Structure annealed in 42 s, f = 115.153. Structure annealed in 44 s, f = 120.946. Structure annealed in 43 s, f = 118.147. Structure annealed in 43 s, f = 99.0054. Structure annealed in 44 s, f = 59.9643. Structure annealed in 43 s, f = 79.6909. Structure annealed in 43 s, f = 153.789. Structure annealed in 42 s, f = 105.116. Structure annealed in 43 s, f = 99.7106. Structure annealed in 43 s, f = 88.6405. Structure annealed in 43 s, f = 60.0476. Structure annealed in 43 s, f = 94.8701. Structure annealed in 43 s, f = 90.5128. Structure annealed in 44 s, f = 96.4689. Structure annealed in 41 s, f = 70.7903. Structure annealed in 42 s, f = 96.2683. Structure annealed in 45 s, f = 57.4307. Structure annealed in 43 s, f = 57.0700. Structure annealed in 44 s, f = 82.4890. Structure annealed in 43 s, f = 84.0268. Structure annealed in 42 s, f = 76.9516. Structure annealed in 43 s, f = 124.945. Structure annealed in 41 s, f = 100.727. Structure annealed in 43 s, f = 78.6963. Structure annealed in 45 s, f = 122.743. Structure annealed in 44 s, f = 91.9080. Structure annealed in 44 s, f = 46.9294. Structure annealed in 43 s, f = 118.012. Structure annealed in 44 s, f = 103.637. Structure annealed in 43 s, f = 62.6991. Structure annealed in 43 s, f = 119.959. Structure annealed in 44 s, f = 66.6792. Structure annealed in 45 s, f = 81.9748. Structure annealed in 45 s, f = 112.518. Structure annealed in 44 s, f = 58.6924. Structure annealed in 42 s, f = 95.9430. Structure annealed in 44 s, f = 64.9806. Structure annealed in 43 s, f = 53.3661. Structure annealed in 43 s, f = 115.258. Structure annealed in 42 s, f = 59.5632. Structure annealed in 43 s, f = 145.800. Structure annealed in 43 s, f = 138.238. Structure annealed in 42 s, f = 152.624. Structure annealed in 44 s, f = 89.5606. Structure annealed in 41 s, f = 120.673. Structure annealed in 44 s, f = 107.374. Structure annealed in 42 s, f = 72.5057. Structure annealed in 45 s, f = 52.6429. Structure annealed in 44 s, f = 77.1087. Structure annealed in 42 s, f = 72.9643. Structure annealed in 44 s, f = 61.4381. Structure annealed in 43 s, f = 108.639. Structure annealed in 42 s, f = 78.8818. Structure annealed in 43 s, f = 62.2832. Structure annealed in 43 s, f = 65.7562. Structure annealed in 44 s, f = 111.649. Structure annealed in 42 s, f = 50.7119. Structure annealed in 44 s, f = 149.615. Structure annealed in 42 s, f = 71.7083. Structure annealed in 44 s, f = 102.096. Structure annealed in 43 s, f = 88.2313. Structure annealed in 44 s, f = 95.9064. 100 structures finished in 2117 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 46.93 105 42.2 1.15 35 33.5 0.65 43 650.2 27.19 2 50.71 124 48.2 1.11 40 37.9 0.60 44 640.2 35.33 3 51.48 113 46.1 1.21 49 40.4 0.59 46 639.3 27.56 4 51.98 119 50.4 1.14 38 33.5 0.46 43 601.9 32.81 5 52.44 111 47.6 1.11 41 38.4 0.56 52 686.9 27.09 6 52.64 121 51.0 1.11 51 40.4 0.54 46 641.6 28.04 7 52.84 119 47.1 1.83 42 36.7 0.55 46 657.6 29.91 8 53.37 119 49.0 1.23 41 36.8 0.50 44 645.7 26.56 9 55.38 122 50.8 1.39 39 37.1 0.53 48 664.5 33.27 10 57.07 121 50.4 1.58 48 40.4 0.53 44 631.2 31.25 11 57.43 121 50.3 1.77 37 35.8 0.41 39 683.3 34.93 12 58.69 132 54.3 1.51 50 40.5 0.53 49 688.0 26.27 13 59.56 128 51.8 1.29 43 36.3 0.40 53 779.8 37.68 14 59.96 110 47.1 1.72 43 38.6 0.64 44 654.2 37.71 15 60.05 124 55.5 1.38 49 37.8 0.64 45 691.2 31.36 16 61.44 139 55.7 1.48 51 42.8 0.58 44 675.2 33.52 17 62.28 129 57.6 1.36 60 43.5 0.52 45 649.8 28.43 18 62.70 128 51.1 1.34 41 39.8 0.58 49 760.6 45.04 19 62.92 122 53.4 1.85 57 48.1 0.50 41 588.0 30.32 20 64.98 125 52.4 1.49 63 46.8 0.56 53 731.4 37.88 Ave 56.74 122 50.6 1.40 46 39.3 0.54 46 668.0 32.11 +/- 4.87 8 3.6 0.24 8 3.7 0.07 4 46.1 4.79 Min 46.93 105 42.2 1.11 35 33.5 0.40 39 588.0 26.27 Max 64.98 139 57.6 1.85 63 48.1 0.65 53 779.8 45.04 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, 799 upper limits, 1366 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 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 : 36 with multiple assignment possibilities : 1020 with given assignment possibilities : 0 with unique volume contribution : 562 with multiple volume contributions : 494 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 840 with assignment : 1057 with unique assignment : 633 with multiple assignment : 424 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 7.6 QG1 VAL 40 2.6 HA LYS+ 44 3.6 HA VAL 47 2.8 HA ILE 48 3.6 HB ILE 48 2.9 HA1 GLY 58 5.9 QG2 VAL 62 4.3 HN LYS+ 66 3.9 HA ILE 68 2.8 QD1 ILE 68 4.2 HB3 SER 69 3.9 HA VAL 73 2.7 HG LEU 74 5.1 HG3 ARG+ 84 2.8 HB2 PRO 86 4.8 HA ASN 89 9.2 QD1 ILE 100 4.0 QG2 ILE 101 5.0 QD1 ILE 101 4.8 QB ALA 103 5.1 HB2 PRO 104 2.7 QG2 THR 106 3.5 HG3 LYS+ 108 3.8 QG2 VAL 125 4.0 HB3 MET 126 3.2 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 : 156 with assignment : 85 with unique assignment : 60 with multiple assignment : 25 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: HN VAL 47 2.6 Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 33 with multiple assignment possibilities : 742 with given assignment possibilities : 0 with unique volume contribution : 501 with multiple volume contributions : 274 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 303 with assignment : 835 with unique assignment : 585 with multiple assignment : 250 with reference assignment : 617 with identical reference assignment : 434 with compatible reference assignment : 129 with incompatible reference assignment : 37 with additional reference assignment : 17 with additional assignment : 235 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.7 HA ILE 48 2.7 HB ILE 48 3.2 HN SER 69 3.7 HA ASN 89 3.1 HB VAL 99 2.9 HN LYS+ 113 3.0 HN CYS 121 2.8 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2509 of 4249 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.25E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 278 of 4249 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.08E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1462 of 4249 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.86E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4249 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2372 of 4050 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.17E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 778 upper limits added, 2/193 at lower/upper bound, average 4.87 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 778 upper limits, 1189 assignments. - candid: caltab Distance constraints: -2.99 A: 8 1.0% 3.00-3.99 A: 61 7.8% 4.00-4.99 A: 324 41.6% 5.00-5.99 A: 385 49.5% 6.00- A: 0 0.0% All: 778 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 272 of 4050 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.99E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/1 at lower/upper bound, average 4.70 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 65 upper limits, 95 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 7 10.8% 4.00-4.99 A: 37 56.9% 5.00-5.99 A: 21 32.3% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1406 of 4050 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.93E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 659 upper limits added, 0/156 at lower/upper bound, average 4.99 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 659 upper limits, 910 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 24 3.6% 4.00-4.99 A: 274 41.6% 5.00-5.99 A: 361 54.8% 6.00- A: 0 0.0% All: 659 100.0% - candid: distance delete 910 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 778 upper limits, 1189 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 65 upper limits, 95 assignments. - candid: distance unique 86 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 659 upper limits, 910 assignments. - candid: distance unique 191 duplicate distance constraints deleted. - candid: distance multiple 487 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 738 upper limits, 1165 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 32 4.3% 4.00-4.99 A: 279 37.8% 5.00-5.99 A: 423 57.3% 6.00- A: 0 0.0% All: 738 100.0% - 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, 738 upper limits, 1165 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 50.1143. Structure annealed in 41 s, f = 71.1821. Structure annealed in 41 s, f = 78.8903. Structure annealed in 40 s, f = 76.7897. Structure annealed in 42 s, f = 55.9072. Structure annealed in 40 s, f = 50.5746. Structure annealed in 41 s, f = 76.5612. Structure annealed in 41 s, f = 64.0470. Structure annealed in 42 s, f = 58.2311. Structure annealed in 40 s, f = 29.0860. Structure annealed in 40 s, f = 53.2873. Structure annealed in 42 s, f = 79.4161. Structure annealed in 40 s, f = 83.3948. Structure annealed in 41 s, f = 99.1858. Structure annealed in 42 s, f = 76.7512. Structure annealed in 40 s, f = 62.0490. Structure annealed in 41 s, f = 56.9651. Structure annealed in 42 s, f = 73.7494. Structure annealed in 42 s, f = 84.6316. Structure annealed in 41 s, f = 97.0638. Structure annealed in 41 s, f = 47.0176. Structure annealed in 40 s, f = 59.2789. Structure annealed in 41 s, f = 54.4320. Structure annealed in 40 s, f = 44.8536. Structure annealed in 39 s, f = 87.0696. Structure annealed in 40 s, f = 50.1080. Structure annealed in 39 s, f = 52.6036. Structure annealed in 40 s, f = 109.441. Structure annealed in 40 s, f = 63.8067. Structure annealed in 40 s, f = 41.5686. Structure annealed in 40 s, f = 70.2537. Structure annealed in 40 s, f = 47.6257. Structure annealed in 39 s, f = 76.2389. Structure annealed in 39 s, f = 76.9048. Structure annealed in 39 s, f = 48.1124. Structure annealed in 39 s, f = 60.0689. Structure annealed in 38 s, f = 43.2435. Structure annealed in 39 s, f = 81.0574. Structure annealed in 39 s, f = 38.4186. Structure annealed in 40 s, f = 61.1612. Structure annealed in 39 s, f = 51.2309. Structure annealed in 40 s, f = 65.0153. Structure annealed in 40 s, f = 73.7680. Structure annealed in 40 s, f = 120.401. Structure annealed in 40 s, f = 51.0124. Structure annealed in 40 s, f = 73.9347. Structure annealed in 40 s, f = 76.8359. Structure annealed in 40 s, f = 41.3165. Structure annealed in 39 s, f = 55.8773. Structure annealed in 40 s, f = 103.030. Structure annealed in 39 s, f = 66.1601. Structure annealed in 39 s, f = 62.1555. Structure annealed in 41 s, f = 83.0664. Structure annealed in 39 s, f = 74.2414. Structure annealed in 39 s, f = 49.7528. Structure annealed in 39 s, f = 62.3290. Structure annealed in 39 s, f = 62.8745. Structure annealed in 38 s, f = 63.3282. Structure annealed in 39 s, f = 52.8120. Structure annealed in 41 s, f = 81.0455. Structure annealed in 39 s, f = 93.2477. Structure annealed in 39 s, f = 114.509. Structure annealed in 39 s, f = 78.6123. Structure annealed in 40 s, f = 89.5062. Structure annealed in 39 s, f = 63.4481. Structure annealed in 39 s, f = 81.6846. Structure annealed in 39 s, f = 85.8190. Structure annealed in 40 s, f = 41.6472. Structure annealed in 38 s, f = 30.6419. Structure annealed in 39 s, f = 83.6376. Structure annealed in 39 s, f = 58.2005. Structure annealed in 40 s, f = 78.4768. Structure annealed in 39 s, f = 64.2904. Structure annealed in 39 s, f = 37.6058. Structure annealed in 40 s, f = 56.0647. Structure annealed in 39 s, f = 68.8485. Structure annealed in 39 s, f = 52.4397. Structure annealed in 40 s, f = 80.5322. Structure annealed in 39 s, f = 82.3436. Structure annealed in 40 s, f = 66.9377. Structure annealed in 39 s, f = 56.0449. Structure annealed in 39 s, f = 68.9430. Structure annealed in 41 s, f = 48.8205. Structure annealed in 39 s, f = 79.3623. Structure annealed in 40 s, f = 82.6626. Structure annealed in 40 s, f = 88.2383. Structure annealed in 39 s, f = 77.3873. Structure annealed in 40 s, f = 66.2298. Structure annealed in 40 s, f = 140.856. Structure annealed in 39 s, f = 59.6216. Structure annealed in 40 s, f = 59.4649. Structure annealed in 39 s, f = 117.280. Structure annealed in 39 s, f = 37.3307. Structure annealed in 39 s, f = 79.4727. Structure annealed in 39 s, f = 75.2383. Structure annealed in 39 s, f = 54.0114. Structure annealed in 39 s, f = 73.2175. Structure annealed in 39 s, f = 95.2560. Structure annealed in 39 s, f = 65.7885. Structure annealed in 39 s, f = 32.3450. 100 structures finished in 1247 s (12 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 29.09 72 27.4 1.58 20 24.4 0.39 34 462.6 21.63 2 30.64 65 24.9 0.80 26 28.1 0.69 43 557.9 31.85 3 32.34 90 32.4 0.89 23 26.1 0.42 42 565.6 23.37 4 37.33 82 31.7 1.38 26 27.6 0.53 39 549.4 33.21 5 37.61 94 34.0 1.38 37 34.8 0.44 31 488.0 31.84 6 38.42 69 30.2 1.48 36 33.7 0.53 33 497.2 25.42 7 41.32 93 35.4 1.12 37 35.7 0.51 41 564.9 25.06 8 41.57 88 33.9 1.35 34 33.8 0.42 33 538.5 35.48 9 41.65 92 35.3 1.59 44 35.7 0.39 38 558.1 25.69 10 43.24 111 41.4 1.24 46 36.4 0.50 42 588.5 33.11 11 44.85 85 36.8 1.60 45 37.6 0.57 45 590.8 23.49 12 47.02 91 37.3 1.62 40 29.0 0.67 39 605.5 37.41 13 47.63 91 36.1 1.51 44 35.0 0.55 44 631.2 42.89 14 48.11 102 37.7 1.17 42 36.4 0.44 45 713.8 45.19 15 48.82 91 36.7 1.26 56 44.4 0.59 37 580.2 41.61 16 49.75 79 36.1 1.74 44 34.1 0.48 43 659.4 38.95 17 50.11 92 37.8 1.69 41 39.4 0.57 41 647.6 38.65 18 50.11 86 36.3 1.62 28 29.9 0.48 38 672.2 42.53 19 50.56 98 40.9 1.59 42 36.0 0.58 38 606.3 44.00 20 51.01 106 43.7 1.00 54 44.2 0.60 50 684.3 25.53 Ave 43.06 89 35.3 1.38 38 34.1 0.52 40 588.1 33.35 +/- 6.77 11 4.4 0.27 9 5.2 0.08 5 64.9 7.64 Min 29.09 65 24.9 0.80 20 24.4 0.39 31 462.6 21.63 Max 51.01 111 43.7 1.74 56 44.4 0.69 50 713.8 45.19 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, 738 upper limits, 1165 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, 1104 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, 1104 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, 1104 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 1138 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. *** WARNING: Assignment of peak 1224 not found in chemical shift list. *** WARNING: Assignment of peak 1225 not found in chemical shift list. *** WARNING: Assignment of peak 1226 not found in chemical shift list. *** WARNING: Assignment of peak 1227 not found in chemical shift list. *** WARNING: Assignment of peak 1228 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 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 : 36 with multiple assignment possibilities : 1020 with given assignment possibilities : 0 with unique volume contribution : 1030 with multiple volume contributions : 0 eliminated by violation filter : 26 Peaks: selected : 1897 without assignment : 896 with assignment : 1001 with unique assignment : 1001 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 : 1001 Atoms with eliminated volume contribution > 2.5: QD2 LEU 17 3.7 HE3 LYS+ 20 3.7 QD2 LEU 23 5.2 QD1 ILE 29 2.8 QB ALA 33 5.3 HB3 LEU 43 2.6 HA LYS+ 44 4.9 HA VAL 47 2.9 QG1 VAL 47 2.5 HA ILE 48 4.9 HB ILE 48 2.7 HA1 GLY 58 5.3 QG2 VAL 62 4.4 HB3 LYS+ 63 2.6 HN LYS+ 66 3.8 HA ILE 68 2.8 HB3 SER 69 3.2 HA VAL 73 3.8 HG LEU 74 7.0 QD1 LEU 74 4.8 HG3 ARG+ 84 2.7 HB2 PRO 86 4.4 HB2 SER 88 3.2 HA ASN 89 9.8 QG2 VAL 94 2.7 HB3 MET 97 3.9 QD1 ILE 100 3.1 QG2 ILE 101 5.3 QD1 ILE 101 4.6 QB ALA 103 6.8 HB2 PRO 104 3.2 HG3 LYS+ 108 3.8 QG2 VAL 125 3.5 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 : 159 with assignment : 82 with unique assignment : 82 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 55 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 33 with multiple assignment possibilities : 742 with given assignment possibilities : 0 with unique volume contribution : 766 with multiple volume contributions : 0 eliminated by violation filter : 9 Peaks: selected : 1138 without assignment : 322 with assignment : 816 with unique assignment : 816 with multiple assignment : 0 with reference assignment : 617 with identical reference assignment : 533 with compatible reference assignment : 0 with incompatible reference assignment : 62 with additional reference assignment : 22 with additional assignment : 221 Atoms with eliminated volume contribution > 2.5: HN LEU 17 2.7 HA ILE 48 3.6 HB ILE 48 3.6 HN SER 69 3.3 HA ASN 89 3.8 QG2 THR 106 2.7 HN LYS+ 113 3.3 HN CYS 121 4.4 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 1897 of 3276 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.83E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 241 of 3276 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.35E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1138 of 3276 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.12E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3276 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 1897 of 3276 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 858 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 4.14E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 682 upper limits added, 2/157 at lower/upper bound, average 4.84 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 682 upper limits, 682 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 58 8.5% 4.00-4.99 A: 295 43.3% 5.00-5.99 A: 320 46.9% 6.00- A: 0 0.0% All: 682 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 241 of 3276 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 70 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.81E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 56 upper limits added, 0/11 at lower/upper bound, average 4.91 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 56 upper limits, 56 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 4 7.1% 4.00-4.99 A: 25 44.6% 5.00-5.99 A: 27 48.2% 6.00- A: 0 0.0% All: 56 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1138 of 3276 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1138 peaks, 747 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1138 peaks, 617 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.63E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 625 upper limits added, 0/125 at lower/upper bound, average 4.93 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 625 upper limits, 625 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 27 4.3% 4.00-4.99 A: 298 47.7% 5.00-5.99 A: 300 48.0% 6.00- A: 0 0.0% All: 625 100.0% - candid: distance delete 625 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 682 upper limits, 682 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 56 upper limits, 56 assignments. - candid: distance unique 123 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 625 upper limits, 625 assignments. - candid: distance unique 245 duplicate distance constraints deleted. - candid: distance multiple 422 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 573 upper limits, 573 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 34 5.9% 4.00-4.99 A: 242 42.2% 5.00-5.99 A: 293 51.1% 6.00- A: 0 0.0% All: 573 100.0% - 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, 573 upper limits, 573 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 33 s, f = 47.9580. Structure annealed in 34 s, f = 57.0724. Structure annealed in 33 s, f = 67.0520. Structure annealed in 34 s, f = 35.9195. Structure annealed in 34 s, f = 32.5097. Structure annealed in 34 s, f = 38.3030. Structure annealed in 34 s, f = 53.4791. Structure annealed in 34 s, f = 59.1037. Structure annealed in 33 s, f = 48.7399. Structure annealed in 33 s, f = 40.9968. Structure annealed in 34 s, f = 25.9622. Structure annealed in 34 s, f = 54.6894. Structure annealed in 35 s, f = 49.7632. Structure annealed in 33 s, f = 62.9203. Structure annealed in 33 s, f = 77.8582. Structure annealed in 33 s, f = 31.0923. Structure annealed in 34 s, f = 45.4668. Structure annealed in 33 s, f = 30.7482. Structure annealed in 33 s, f = 18.8136. Structure annealed in 33 s, f = 49.8543. Structure annealed in 33 s, f = 52.1633. Structure annealed in 33 s, f = 50.4757. Structure annealed in 33 s, f = 34.5606. Structure annealed in 33 s, f = 44.0715. Structure annealed in 34 s, f = 40.2925. Structure annealed in 33 s, f = 79.3295. Structure annealed in 34 s, f = 63.1319. Structure annealed in 33 s, f = 49.7669. Structure annealed in 34 s, f = 46.2076. Structure annealed in 34 s, f = 43.7537. Structure annealed in 34 s, f = 44.9440. Structure annealed in 34 s, f = 53.8588. Structure annealed in 33 s, f = 31.8597. Structure annealed in 33 s, f = 40.1890. Structure annealed in 33 s, f = 55.2357. Structure annealed in 33 s, f = 31.8886. Structure annealed in 33 s, f = 43.5438. Structure annealed in 33 s, f = 49.8219. Structure annealed in 33 s, f = 18.5132. Structure annealed in 34 s, f = 39.6324. Structure annealed in 33 s, f = 29.7737. Structure annealed in 33 s, f = 91.0869. Structure annealed in 33 s, f = 33.7733. Structure annealed in 33 s, f = 41.6222. Structure annealed in 33 s, f = 50.6552. Structure annealed in 34 s, f = 45.0579. Structure annealed in 33 s, f = 47.6153. Structure annealed in 34 s, f = 28.9185. Structure annealed in 34 s, f = 37.5655. Structure annealed in 33 s, f = 80.9083. Structure annealed in 34 s, f = 65.3127. Structure annealed in 35 s, f = 24.9667. Structure annealed in 33 s, f = 35.0319. Structure annealed in 33 s, f = 44.2044. Structure annealed in 33 s, f = 42.8641. Structure annealed in 34 s, f = 46.1884. Structure annealed in 34 s, f = 38.8336. Structure annealed in 33 s, f = 41.4325. Structure annealed in 33 s, f = 62.4667. Structure annealed in 33 s, f = 40.2032. Structure annealed in 33 s, f = 57.8860. Structure annealed in 34 s, f = 76.7534. Structure annealed in 33 s, f = 46.7554. Structure annealed in 33 s, f = 52.8883. Structure annealed in 34 s, f = 26.1023. Structure annealed in 33 s, f = 58.4382. Structure annealed in 34 s, f = 56.5172. Structure annealed in 33 s, f = 34.7714. Structure annealed in 33 s, f = 28.1140. Structure annealed in 34 s, f = 58.5800. Structure annealed in 34 s, f = 36.8557. Structure annealed in 33 s, f = 27.2479. Structure annealed in 33 s, f = 54.9394. Structure annealed in 34 s, f = 52.1993. Structure annealed in 34 s, f = 38.5149. Structure annealed in 33 s, f = 50.1221. Structure annealed in 33 s, f = 45.6235. Structure annealed in 33 s, f = 47.7316. Structure annealed in 34 s, f = 49.2257. Structure annealed in 33 s, f = 29.1985. Structure annealed in 33 s, f = 39.5129. Structure annealed in 33 s, f = 31.8351. Structure annealed in 33 s, f = 36.0631. Structure annealed in 33 s, f = 41.9301. Structure annealed in 34 s, f = 59.0042. Structure annealed in 34 s, f = 46.8147. Structure annealed in 33 s, f = 65.0454. Structure annealed in 33 s, f = 32.0924. Structure annealed in 32 s, f = 20.8219. Structure annealed in 33 s, f = 49.2568. Structure annealed in 34 s, f = 34.6994. Structure annealed in 33 s, f = 41.8638. Structure annealed in 34 s, f = 41.3624. Structure annealed in 34 s, f = 52.2253. Structure annealed in 34 s, f = 69.0814. Structure annealed in 34 s, f = 61.4547. Structure annealed in 34 s, f = 47.7761. Structure annealed in 33 s, f = 61.6824. Structure annealed in 33 s, f = 39.7506. Structure annealed in 34 s, f = 76.1169. 100 structures finished in 841 s (8 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.51 54 17.7 1.07 13 17.6 0.42 28 404.1 17.71 2 18.81 51 16.9 0.88 15 17.3 0.44 33 426.7 23.68 3 20.82 56 20.4 1.31 17 15.9 0.37 32 420.0 22.07 4 24.97 72 23.5 0.97 19 24.6 0.38 39 488.3 22.95 5 25.96 65 24.0 1.24 18 24.1 0.37 26 431.7 22.52 6 26.10 59 24.4 1.15 23 21.5 0.46 25 378.3 26.91 7 27.25 58 22.0 1.04 26 24.2 0.50 31 467.3 25.00 8 28.11 56 23.2 1.01 37 27.4 0.54 26 388.4 26.63 9 28.92 78 28.5 1.11 13 23.9 0.37 32 488.0 20.27 10 29.20 56 24.3 1.27 16 21.8 0.34 30 500.9 32.73 11 29.77 53 22.8 1.33 8 14.8 0.53 27 449.2 35.30 12 30.75 66 27.1 1.19 18 20.4 0.33 30 487.0 29.54 13 31.09 69 25.7 1.01 34 28.3 0.49 41 559.8 20.12 14 31.84 78 29.3 1.62 21 24.9 0.43 38 511.0 31.94 15 31.86 68 27.1 1.21 26 27.8 0.58 25 444.4 25.60 16 31.89 61 26.4 1.49 18 21.7 0.48 30 443.1 30.19 17 32.09 58 21.3 1.21 11 17.4 0.42 36 587.6 44.63 18 32.51 59 22.4 1.05 14 18.8 0.37 35 580.7 45.02 19 33.77 56 24.7 1.62 31 21.9 0.47 29 461.9 25.75 20 34.56 71 29.7 1.44 27 25.8 0.38 27 408.8 28.89 Ave 28.44 62 24.1 1.21 20 22.0 0.43 31 466.4 27.87 +/- 4.58 8 3.4 0.20 8 3.9 0.07 5 58.5 7.16 Min 18.51 51 16.9 0.88 8 14.8 0.33 25 378.3 17.71 Max 34.56 78 29.7 1.62 37 28.3 0.58 41 587.6 45.02 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>