___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. Sequence file "at3g01050.seq" read, 110 residues. cyana> - CANDID: candid peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 calcula tion=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_candid Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - peakcheck: read peaks n15no_candid *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 ASP- 36 2.581 2.635 0.058 2 HA THR 39 3.426 4.734 1.314 2 HA VAL 40 4.752 3.430 1.326 2 HA LEU 43 3.738 3.700 0.038 2 HB3 LEU 43 2.109 1.788 0.626 2 HA LYS+ 44 3.985 3.511 0.481 2 HB2 LYS+ 44 2.021 2.144 0.241 2 HA GLU- 45 3.810 3.844 0.057 3 HA ILE 48 3.688 3.406 0.290 2 HB3 ASN 57 2.782 2.895 0.119 4 HA1 GLY 58 2.644 2.495 0.436 2 HA VAL 65 4.271 4.241 0.033 3 HA ILE 68 4.997 4.957 0.040 1 HA SER 69 4.881 4.966 0.086 2 HA VAL 73 4.367 4.168 0.199 2 HG LEU 74 1.127 0.826 0.421 5 HB3 GLU- 75 2.094 2.034 0.078 4 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 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 4 HN ASN 119 8.189 8.257 0.068 5 HN SER 124 7.757 9.070 1.313 1 34 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 -0.034 HB3 GLU- 75 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 94 176 1 -0.290 HA ILE 48 178 1 0.122 HA MET 97 183 1 -0.115 HA HIS+ 98 220 1 -0.199 HA VAL 73 268 1 1.313 HN SER 124 382 1 1.302 HA THR 39 383 1 -1.326 HA VAL 40 392 1 0.420 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.269 HG LEU 74 396 1 -0.306 HG LEU 74 405 1 -0.076 HB3 GLU- 75 406 1 -0.301 HG LEU 74 411 1 -0.044 HB3 GLU- 75 507 1 -0.068 HA VAL 94 510 1 0.040 HB VAL 94 536 1 0.479 HB VAL 99 555 1 0.326 HA ASN 89 585 1 0.779 HA ASN 89 589 1 0.645 HA ASN 89 594 1 -0.038 HA LEU 43 595 1 -1.318 HA VAL 40 649 1 -0.179 HN MET 118 649 2 -0.177 HN MET 118 665 1 0.083 HA SER 69 707 1 -0.831 HB3 LYS+ 81 716 1 0.057 HA GLU- 45 746 1 -0.030 HA VAL 65 770 1 0.724 HA ASN 89 772 1 0.846 HA ASN 89 776 1 0.241 HB2 LYS+ 44 777 1 -0.467 HA LYS+ 44 780 1 -0.626 HB3 LEU 43 808 1 1.314 HA THR 39 839 1 0.049 HB3 ASP- 36 871 1 0.282 HA VAL 87 942 1 0.098 HB3 ASN 57 953 1 -0.274 HA ILE 48 955 1 0.034 HA GLU- 45 960 1 0.112 HB3 ASN 57 964 1 0.119 HB3 ASN 57 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 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 1206 2 0.068 HN ASN 119 1206 3 0.805 N ASN 119 78 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 4667 of 8180 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.90E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 865 upper limits added, 16/0 at lower/upper bound, average 3.62 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 865 upper limits, 3571 assignments. - candid: caltab Distance constraints: -2.99 A: 121 14.0% 3.00-3.99 A: 530 61.3% 4.00-4.99 A: 211 24.4% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 865 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 417 of 8180 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.06E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 73 upper limits added, 0/0 at lower/upper bound, average 3.44 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 73 upper limits, 248 assignments. - candid: caltab Distance constraints: -2.99 A: 9 12.3% 3.00-3.99 A: 62 84.9% 4.00-4.99 A: 2 2.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 73 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 3096 of 8180 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.22E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 721 upper limits added, 1/17 at lower/upper bound, average 3.95 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 721 upper limits, 2669 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.4% 3.00-3.99 A: 390 54.1% 4.00-4.99 A: 288 39.9% 5.00-5.99 A: 26 3.6% 6.00- A: 0 0.0% All: 721 100.0% - candid: distance delete 2669 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 865 upper limits, 3571 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 73 upper limits, 248 assignments. - candid: distance unique 15 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 721 upper limits, 2669 assignments. - candid: distance unique 57 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 376 of 1587 distance constraints, 1710 of 6297 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 376 constraints: 0 unchanged, 376 combined, 0 deleted. - candid: distance select "*, *" 1587 of 1587 distance constraints, 8128 of 8128 assignments selected. - candid: distance multiple 360 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1227 upper limits, 7092 assignments. - candid: caltab Distance constraints: -2.99 A: 162 13.2% 3.00-3.99 A: 789 64.3% 4.00-4.99 A: 266 21.7% 5.00-5.99 A: 10 0.8% 6.00- A: 0 0.0% All: 1227 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, 1227 upper limits, 7092 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 103 s, f = 566.294. Structure annealed in 98 s, f = 513.586. Structure annealed in 102 s, f = 764.696. Structure annealed in 101 s, f = 551.331. Structure annealed in 103 s, f = 611.030. Structure annealed in 101 s, f = 598.890. Structure annealed in 103 s, f = 506.174. Structure annealed in 105 s, f = 552.522. Structure annealed in 100 s, f = 544.637. Structure annealed in 100 s, f = 514.543. Structure annealed in 100 s, f = 598.613. Structure annealed in 102 s, f = 540.746. Structure annealed in 104 s, f = 516.869. Structure annealed in 100 s, f = 601.632. Structure annealed in 105 s, f = 560.544. Structure annealed in 101 s, f = 681.808. Structure annealed in 99 s, f = 573.291. Structure annealed in 101 s, f = 569.043. Structure annealed in 102 s, f = 577.784. Structure annealed in 101 s, f = 525.118. Structure annealed in 101 s, f = 755.463. Structure annealed in 102 s, f = 530.454. Structure annealed in 97 s, f = 624.280. Structure annealed in 98 s, f = 658.612. Structure annealed in 100 s, f = 568.547. Structure annealed in 101 s, f = 518.332. Structure annealed in 102 s, f = 570.752. Structure annealed in 100 s, f = 598.688. Structure annealed in 98 s, f = 534.299. Structure annealed in 99 s, f = 463.734. Structure annealed in 100 s, f = 513.041. Structure annealed in 98 s, f = 667.527. Structure annealed in 103 s, f = 662.890. Structure annealed in 102 s, f = 573.979. Structure annealed in 102 s, f = 700.751. Structure annealed in 103 s, f = 603.499. Structure annealed in 101 s, f = 512.363. Structure annealed in 101 s, f = 733.357. Structure annealed in 102 s, f = 617.331. Structure annealed in 101 s, f = 664.871. Structure annealed in 99 s, f = 527.233. Structure annealed in 99 s, f = 499.105. Structure annealed in 103 s, f = 669.996. Structure annealed in 103 s, f = 607.234. Structure annealed in 98 s, f = 593.127. Structure annealed in 99 s, f = 572.973. Structure annealed in 98 s, f = 613.701. Structure annealed in 100 s, f = 628.618. Structure annealed in 104 s, f = 750.082. Structure annealed in 98 s, f = 602.448. Structure annealed in 99 s, f = 554.969. Structure annealed in 100 s, f = 558.287. Structure annealed in 103 s, f = 663.525. Structure annealed in 101 s, f = 530.815. Structure annealed in 102 s, f = 581.566. Structure annealed in 103 s, f = 612.049. Structure annealed in 100 s, f = 757.512. Structure annealed in 101 s, f = 600.170. Structure annealed in 103 s, f = 615.278. Structure annealed in 104 s, f = 526.262. Structure annealed in 99 s, f = 495.465. Structure annealed in 98 s, f = 628.443. Structure annealed in 100 s, f = 639.667. Structure annealed in 100 s, f = 557.112. Structure annealed in 98 s, f = 645.416. Structure annealed in 97 s, f = 517.380. Structure annealed in 99 s, f = 518.023. Structure annealed in 102 s, f = 459.138. Structure annealed in 99 s, f = 491.955. Structure annealed in 98 s, f = 558.828. Structure annealed in 101 s, f = 490.319. Structure annealed in 97 s, f = 591.929. Structure annealed in 97 s, f = 778.683. Structure annealed in 98 s, f = 596.506. Structure annealed in 96 s, f = 506.323. Structure annealed in 95 s, f = 482.142. Structure annealed in 100 s, f = 660.437. Structure annealed in 99 s, f = 545.012. Structure annealed in 101 s, f = 625.549. Structure annealed in 97 s, f = 603.085. Structure annealed in 102 s, f = 591.944. Structure annealed in 102 s, f = 592.378. Structure annealed in 101 s, f = 565.067. Structure annealed in 98 s, f = 622.251. Structure annealed in 102 s, f = 527.551. Structure annealed in 98 s, f = 494.600. Structure annealed in 101 s, f = 506.441. Structure annealed in 99 s, f = 668.397. Structure annealed in 100 s, f = 515.464. Structure annealed in 98 s, f = 783.219. Structure annealed in 99 s, f = 610.465. Structure annealed in 103 s, f = 698.483. Structure annealed in 102 s, f = 741.830. Structure annealed in 100 s, f = 593.021. Structure annealed in 100 s, f = 550.854. Structure annealed in 103 s, f = 535.123. Structure annealed in 103 s, f = 581.680. Structure annealed in 99 s, f = 547.617. Structure annealed in 100 s, f = 581.573. Structure annealed in 97 s, f = 561.265. 100 structures finished in 2520 s (25 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 1 459.14 37 268.6 2.56 294 158.9 0.87 68 1562.4 93.22 2 463.73 30 259.6 3.96 295 169.8 1.32 70 1597.4 63.91 3 482.14 37 266.3 2.55 348 183.4 1.22 75 1745.8 96.11 4 490.32 32 268.4 3.66 319 167.9 0.88 79 1757.1 83.79 5 491.95 39 291.3 2.93 314 161.6 0.90 67 1596.8140.26 6 494.60 35 276.3 3.34 357 193.3 0.97 66 1630.9 94.01 7 495.46 30 291.3 3.51 355 188.9 1.14 73 1626.5 59.04 8 499.11 29 267.5 3.68 332 181.8 1.00 73 1720.1 76.19 9 506.16 31 294.0 2.73 322 182.3 1.06 82 1779.8 66.76 10 506.32 45 274.6 2.83 321 178.0 1.07 78 1751.7 83.78 11 506.44 42 295.5 3.30 353 185.3 1.14 71 1358.1 64.04 12 514.38 37 279.9 3.08 305 167.5 1.17 77 1830.9 69.83 13 513.03 40 282.3 4.23 305 160.6 0.82 81 1863.4 92.93 14 513.59 35 282.6 3.44 335 189.7 0.98 77 1758.1106.37 15 514.54 34 282.6 4.04 322 170.6 1.10 72 1676.0121.18 16 515.46 37 284.3 3.12 326 177.7 0.99 68 1549.1 91.43 17 516.87 35 284.6 3.02 358 191.7 1.16 70 1592.7 63.14 18 517.38 32 260.2 3.83 335 178.6 1.24 71 1799.1 86.11 19 518.02 41 278.6 3.21 354 189.9 1.00 69 1679.5101.98 20 518.33 40 290.2 4.16 328 177.8 1.10 69 1619.3 69.96 Ave 501.85 36 278.9 3.36 329 177.8 1.06 73 1674.7 86.20 +/- 17.06 4 10.7 0.50 20 10.5 0.13 5 115.8 20.45 Min 459.14 29 259.6 2.55 294 158.9 0.82 66 1358.1 59.04 Max 518.33 45 295.5 4.23 358 193.3 1.32 82 1863.4140.26 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, 1227 upper limits, 7092 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 182 with multiple volume contributions : 874 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 805 with assignment : 1092 with unique assignment : 304 with multiple assignment : 788 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 : 1092 Atoms with eliminated volume contribution > 2.5: QB ALA 33 3.4 HA LYS+ 44 4.1 HA1 GLY 58 8.0 QG2 VAL 62 3.7 HN LYS+ 66 2.9 HA ILE 68 2.8 HB3 SER 69 3.0 HA VAL 73 4.4 HG LEU 74 8.2 HB2 ARG+ 84 2.5 HG3 ARG+ 84 4.4 HB2 PRO 86 2.5 HG3 PRO 86 3.1 HA ASN 89 7.7 HB3 MET 97 2.6 QD1 ILE 100 4.0 QG2 ILE 101 7.1 QD1 ILE 101 6.0 QB ALA 103 2.5 HG3 LYS+ 108 3.6 QG2 VAL 125 3.0 HB3 MET 126 3.3 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 24 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 36 with multiple assignment : 50 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 5 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 122 without assignment possibility : 244 with one assignment possibility : 33 with multiple assignment possibilities : 731 with given assignment possibilities : 0 with unique volume contribution : 171 with multiple volume contributions : 593 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 281 with assignment : 849 with unique assignment : 271 with multiple assignment : 578 with reference assignment : 618 with identical reference assignment : 229 with compatible reference assignment : 347 with incompatible reference assignment : 34 with additional reference assignment : 8 with additional assignment : 239 Atoms with eliminated volume contribution > 2.5: HA ASN 89 4.4 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 4849 of 8201 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.26E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 409 of 8201 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.83E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2943 of 8201 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.11E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 8201 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 4652 of 7817 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.33E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 885 upper limits added, 2/444 at lower/upper bound, average 5.15 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 885 upper limits, 3576 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 26 2.9% 4.00-4.99 A: 215 24.3% 5.00-5.99 A: 639 72.2% 6.00- A: 0 0.0% All: 885 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 403 of 7817 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.88E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/17 at lower/upper bound, average 4.97 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 72 upper limits, 233 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 3 4.2% 4.00-4.99 A: 30 41.7% 5.00-5.99 A: 39 54.2% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2762 of 7817 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.92E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 697 upper limits added, 0/41 at lower/upper bound, average 4.52 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 697 upper limits, 2311 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 107 15.4% 4.00-4.99 A: 445 63.8% 5.00-5.99 A: 143 20.5% 6.00- A: 0 0.0% All: 697 100.0% - candid: distance delete 2311 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 885 upper limits, 3576 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 72 upper limits, 233 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, 697 upper limits, 2311 assignments. - candid: distance unique 79 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 322 of 1550 distance constraints, 1636 of 5900 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 322 constraints: 2 unchanged, 320 combined, 0 deleted. - candid: distance select "*, *" 1550 of 1550 distance constraints, 7529 of 7529 assignments selected. - candid: distance multiple 543 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1007 upper limits, 6130 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.6% 3.00-3.99 A: 96 9.5% 4.00-4.99 A: 583 57.9% 5.00-5.99 A: 322 32.0% 6.00- A: 0 0.0% All: 1007 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, 1007 upper limits, 6130 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 72 s, f = 82.5806. Structure annealed in 72 s, f = 105.694. Structure annealed in 71 s, f = 99.4104. Structure annealed in 73 s, f = 105.141. Structure annealed in 70 s, f = 124.544. Structure annealed in 73 s, f = 118.600. Structure annealed in 70 s, f = 95.8873. Structure annealed in 71 s, f = 136.242. Structure annealed in 71 s, f = 83.6306. Structure annealed in 71 s, f = 94.9502. Structure annealed in 74 s, f = 135.392. Structure annealed in 72 s, f = 107.252. Structure annealed in 69 s, f = 98.8791. Structure annealed in 70 s, f = 98.4711. Structure annealed in 70 s, f = 81.8648. Structure annealed in 72 s, f = 90.9781. Structure annealed in 71 s, f = 104.414. Structure annealed in 71 s, f = 100.115. Structure annealed in 72 s, f = 99.3805. Structure annealed in 71 s, f = 101.570. Structure annealed in 69 s, f = 85.8264. Structure annealed in 71 s, f = 130.191. Structure annealed in 71 s, f = 108.942. Structure annealed in 70 s, f = 103.293. Structure annealed in 71 s, f = 154.704. Structure annealed in 70 s, f = 103.728. Structure annealed in 71 s, f = 138.626. Structure annealed in 70 s, f = 95.1509. Structure annealed in 70 s, f = 90.1383. Structure annealed in 72 s, f = 141.301. Structure annealed in 70 s, f = 134.254. Structure annealed in 73 s, f = 115.194. Structure annealed in 73 s, f = 99.7225. Structure annealed in 73 s, f = 88.6291. Structure annealed in 72 s, f = 109.578. Structure annealed in 73 s, f = 103.237. Structure annealed in 72 s, f = 141.364. Structure annealed in 73 s, f = 152.923. Structure annealed in 72 s, f = 98.1909. Structure annealed in 71 s, f = 95.1803. Structure annealed in 72 s, f = 83.0212. Structure annealed in 71 s, f = 99.0423. Structure annealed in 74 s, f = 138.605. Structure annealed in 72 s, f = 91.0411. Structure annealed in 73 s, f = 118.965. Structure annealed in 73 s, f = 112.064. Structure annealed in 73 s, f = 99.6775. Structure annealed in 74 s, f = 95.1145. Structure annealed in 71 s, f = 116.091. Structure annealed in 73 s, f = 82.4704. Structure annealed in 71 s, f = 99.6173. Structure annealed in 72 s, f = 91.7678. Structure annealed in 72 s, f = 89.6581. Structure annealed in 69 s, f = 85.2354. Structure annealed in 71 s, f = 144.504. Structure annealed in 72 s, f = 119.517. Structure annealed in 71 s, f = 135.291. Structure annealed in 71 s, f = 103.141. Structure annealed in 72 s, f = 109.094. Structure annealed in 73 s, f = 131.043. Structure annealed in 72 s, f = 105.647. Structure annealed in 72 s, f = 103.035. Structure annealed in 70 s, f = 78.5831. Structure annealed in 72 s, f = 85.1276. Structure annealed in 70 s, f = 69.9627. Structure annealed in 71 s, f = 126.619. Structure annealed in 73 s, f = 139.809. Structure annealed in 71 s, f = 147.205. Structure annealed in 71 s, f = 101.577. Structure annealed in 72 s, f = 145.487. Structure annealed in 71 s, f = 119.761. Structure annealed in 75 s, f = 124.339. Structure annealed in 71 s, f = 102.558. Structure annealed in 72 s, f = 94.4712. Structure annealed in 72 s, f = 112.228. Structure annealed in 71 s, f = 102.355. Structure annealed in 70 s, f = 85.6012. Structure annealed in 72 s, f = 100.941. Structure annealed in 70 s, f = 96.2088. Structure annealed in 71 s, f = 70.7038. Structure annealed in 71 s, f = 77.3839. Structure annealed in 73 s, f = 158.964. Structure annealed in 71 s, f = 134.113. Structure annealed in 73 s, f = 113.765. Structure annealed in 75 s, f = 117.609. Structure annealed in 72 s, f = 98.0975. Structure annealed in 73 s, f = 130.851. Structure annealed in 71 s, f = 123.844. Structure annealed in 70 s, f = 113.392. Structure annealed in 71 s, f = 78.3706. Structure annealed in 72 s, f = 117.673. Structure annealed in 72 s, f = 98.3833. Structure annealed in 71 s, f = 103.696. Structure annealed in 73 s, f = 149.228. Structure annealed in 71 s, f = 97.1076. Structure annealed in 72 s, f = 105.241. Structure annealed in 70 s, f = 148.533. Structure annealed in 71 s, f = 153.946. Structure annealed in 73 s, f = 106.906. Structure annealed in 70 s, f = 128.568. 100 structures finished in 1801 s (18 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 69.96 8 60.5 1.65 46 42.2 0.42 52 814.0 41.02 2 70.70 13 67.0 2.02 59 46.8 0.56 42 640.5 27.05 3 77.38 12 64.0 1.72 65 52.8 0.59 59 819.3 34.68 4 78.37 8 59.0 1.82 69 52.4 0.79 49 774.7 43.64 5 78.58 8 53.1 2.31 59 51.3 0.73 39 769.5 58.13 6 81.86 11 64.3 1.46 70 54.3 0.50 60 988.5 36.14 7 82.47 12 56.9 1.50 44 45.4 0.55 52 978.4 42.75 8 82.58 7 58.5 1.94 75 58.0 0.71 40 775.7 52.70 9 83.02 12 66.1 1.58 79 55.7 0.53 52 792.3 39.21 10 83.63 9 68.5 1.54 68 57.1 0.69 51 754.4 46.93 11 85.13 17 70.0 1.81 59 52.5 0.90 50 747.8 34.65 12 85.24 8 70.6 1.42 73 54.1 0.65 50 776.8 40.97 13 85.60 8 60.1 1.99 81 58.4 0.70 43 736.1 58.76 14 85.83 13 64.2 1.52 64 51.7 0.73 53 893.0 50.37 15 88.63 11 67.3 1.99 86 60.7 0.63 47 782.6 34.66 16 89.66 9 64.0 1.58 59 50.4 0.79 44 897.9 52.00 17 90.14 15 71.9 1.83 62 53.3 0.58 53 818.9 47.42 18 90.98 11 67.1 1.41 96 65.7 0.60 50 883.6 34.11 19 91.04 14 74.8 1.55 71 60.7 0.52 57 858.4 43.77 20 91.77 12 71.0 1.26 92 63.8 0.70 51 833.5 42.50 Ave 83.63 11 64.9 1.70 69 54.4 0.64 50 816.8 43.07 +/- 6.10 3 5.5 0.26 13 5.8 0.11 6 80.6 8.23 Min 69.96 7 53.1 1.26 44 42.2 0.42 39 640.5 27.05 Max 91.77 17 74.8 2.31 96 65.7 0.90 60 988.5 58.76 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, 1007 upper limits, 6130 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 368 with multiple volume contributions : 688 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 830 with assignment : 1067 with unique assignment : 482 with multiple assignment : 585 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 : 1067 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 5.0 QB ALA 33 5.4 HA1 GLY 58 4.2 QG2 VAL 62 3.8 HN LYS+ 66 3.8 HA ILE 68 2.8 HB3 SER 69 4.0 HA VAL 73 5.6 HG LEU 74 5.8 HB VAL 80 3.2 HB2 ARG+ 84 2.9 HG3 ARG+ 84 4.0 HB2 PRO 86 2.7 HB2 SER 88 2.7 HA ASN 89 9.9 QG2 VAL 94 3.0 HB3 MET 97 2.9 QD1 ILE 100 5.0 QG2 ILE 101 6.0 QD1 ILE 101 6.0 HB2 PRO 104 2.8 HA THR 106 2.6 HG3 LYS+ 108 3.5 QG2 VAL 125 3.0 HG3 MET 126 2.7 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 : 1130 with diagonal assignment : 122 without assignment possibility : 244 with one assignment possibility : 33 with multiple assignment possibilities : 731 with given assignment possibilities : 0 with unique volume contribution : 370 with multiple volume contributions : 394 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 302 with assignment : 828 with unique assignment : 466 with multiple assignment : 362 with reference assignment : 618 with identical reference assignment : 380 with compatible reference assignment : 190 with incompatible reference assignment : 32 with additional reference assignment : 16 with additional assignment : 226 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 2.8 HA ASN 89 4.1 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 3151 of 5199 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.18E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 309 of 5199 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1739 of 5199 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.43E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 5199 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2959 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.68E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 839 upper limits added, 2/328 at lower/upper bound, average 5.04 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 839 upper limits, 1837 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 41 4.9% 4.00-4.99 A: 273 32.5% 5.00-5.99 A: 520 62.0% 6.00- A: 0 0.0% All: 839 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 299 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.77E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 4.64 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 127 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.4% 4.00-4.99 A: 41 58.6% 5.00-5.99 A: 21 30.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1622 of 4880 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.72E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 660 upper limits added, 0/29 at lower/upper bound, average 4.42 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 660 upper limits, 1134 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 127 19.2% 4.00-4.99 A: 446 67.6% 5.00-5.99 A: 85 12.9% 6.00- A: 0 0.0% All: 660 100.0% - candid: distance delete 1134 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 839 upper limits, 1837 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 127 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, 660 upper limits, 1134 assignments. - candid: distance unique 135 duplicate distance constraints deleted. - candid: distance multiple 470 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 908 upper limits, 2105 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 96 10.6% 4.00-4.99 A: 424 46.7% 5.00-5.99 A: 384 42.3% 6.00- A: 0 0.0% All: 908 100.0% - 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, 908 upper limits, 2105 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 48 s, f = 143.218. Structure annealed in 47 s, f = 146.305. Structure annealed in 48 s, f = 152.096. Structure annealed in 47 s, f = 201.208. Structure annealed in 48 s, f = 128.071. Structure annealed in 46 s, f = 104.257. Structure annealed in 48 s, f = 101.534. Structure annealed in 48 s, f = 106.772. Structure annealed in 48 s, f = 80.4202. Structure annealed in 46 s, f = 99.4033. Structure annealed in 49 s, f = 119.357. Structure annealed in 47 s, f = 79.8010. Structure annealed in 47 s, f = 95.7202. Structure annealed in 47 s, f = 148.181. Structure annealed in 47 s, f = 108.275. Structure annealed in 47 s, f = 105.402. Structure annealed in 47 s, f = 125.952. Structure annealed in 48 s, f = 175.973. Structure annealed in 48 s, f = 130.664. Structure annealed in 48 s, f = 120.263. Structure annealed in 47 s, f = 148.284. Structure annealed in 48 s, f = 151.007. Structure annealed in 48 s, f = 151.190. Structure annealed in 47 s, f = 173.604. Structure annealed in 48 s, f = 145.186. Structure annealed in 48 s, f = 117.869. Structure annealed in 48 s, f = 171.817. Structure annealed in 47 s, f = 124.566. Structure annealed in 48 s, f = 125.290. Structure annealed in 50 s, f = 163.189. Structure annealed in 47 s, f = 104.115. Structure annealed in 48 s, f = 128.847. Structure annealed in 48 s, f = 153.203. Structure annealed in 47 s, f = 81.7128. Structure annealed in 48 s, f = 137.046. Structure annealed in 49 s, f = 118.749. Structure annealed in 48 s, f = 143.078. Structure annealed in 47 s, f = 105.192. Structure annealed in 47 s, f = 121.298. Structure annealed in 50 s, f = 144.648. Structure annealed in 47 s, f = 109.810. Structure annealed in 48 s, f = 118.392. Structure annealed in 46 s, f = 195.579. Structure annealed in 49 s, f = 162.212. Structure annealed in 48 s, f = 154.824. Structure annealed in 48 s, f = 137.254. Structure annealed in 48 s, f = 130.240. Structure annealed in 49 s, f = 126.263. Structure annealed in 48 s, f = 137.012. Structure annealed in 48 s, f = 129.214. Structure annealed in 49 s, f = 134.588. Structure annealed in 48 s, f = 140.682. Structure annealed in 47 s, f = 142.089. Structure annealed in 47 s, f = 139.015. Structure annealed in 49 s, f = 166.850. Structure annealed in 48 s, f = 114.338. Structure annealed in 48 s, f = 114.016. Structure annealed in 48 s, f = 139.276. Structure annealed in 47 s, f = 112.171. Structure annealed in 48 s, f = 165.654. Structure annealed in 48 s, f = 112.450. Structure annealed in 47 s, f = 96.0796. Structure annealed in 48 s, f = 133.649. Structure annealed in 48 s, f = 141.606. Structure annealed in 48 s, f = 131.564. Structure annealed in 47 s, f = 125.620. Structure annealed in 48 s, f = 108.220. Structure annealed in 47 s, f = 128.487. Structure annealed in 47 s, f = 75.9665. Structure annealed in 47 s, f = 131.214. Structure annealed in 48 s, f = 121.936. Structure annealed in 48 s, f = 132.693. Structure annealed in 47 s, f = 148.915. Structure annealed in 49 s, f = 225.729. Structure annealed in 47 s, f = 137.199. Structure annealed in 48 s, f = 140.968. Structure annealed in 48 s, f = 143.126. Structure annealed in 49 s, f = 154.710. Structure annealed in 50 s, f = 168.125. Structure annealed in 48 s, f = 125.066. Structure annealed in 49 s, f = 127.519. Structure annealed in 48 s, f = 101.139. Structure annealed in 47 s, f = 166.863. Structure annealed in 47 s, f = 144.299. Structure annealed in 47 s, f = 186.079. Structure annealed in 47 s, f = 126.263. Structure annealed in 48 s, f = 173.875. Structure annealed in 50 s, f = 184.482. Structure annealed in 47 s, f = 126.131. Structure annealed in 47 s, f = 126.844. Structure annealed in 48 s, f = 165.415. Structure annealed in 48 s, f = 115.580. Structure annealed in 47 s, f = 141.195. Structure annealed in 48 s, f = 111.646. Structure annealed in 47 s, f = 109.362. Structure annealed in 47 s, f = 131.620. Structure annealed in 47 s, f = 116.059. Structure annealed in 47 s, f = 133.189. Structure annealed in 47 s, f = 133.343. Structure annealed in 47 s, f = 131.706. 100 structures finished in 1200 s (12 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 75.97 34 64.9 1.31 57 49.1 0.61 44 753.3 39.88 2 79.80 32 65.1 1.69 62 48.8 0.66 55 788.6 29.17 3 80.42 27 65.6 2.71 69 51.8 0.57 52 780.2 36.05 4 81.71 37 71.9 1.65 66 52.7 0.63 50 817.7 34.01 5 95.72 44 77.3 1.81 70 57.7 0.63 53 884.1 47.61 6 96.08 40 72.7 1.64 92 60.2 0.54 45 857.4 44.96 7 99.40 52 81.2 2.18 84 62.5 0.68 55 747.0 34.79 8 101.14 53 81.4 2.01 89 59.1 0.61 54 755.1 35.88 9 101.53 44 78.9 2.18 86 64.6 0.61 45 730.7 30.35 10 104.11 45 72.7 1.83 101 64.9 0.65 53 797.3 53.91 11 104.26 51 84.4 1.42 82 55.6 0.59 52 885.9 49.81 12 105.19 49 81.3 1.69 99 71.6 0.74 51 835.7 34.64 13 105.40 49 83.1 2.75 90 63.3 0.75 46 635.8 29.48 14 106.77 45 78.6 1.99 108 68.3 0.68 47 738.6 46.77 15 108.22 49 83.4 2.04 80 58.4 0.84 51 822.7 37.24 16 108.24 48 77.3 1.83 92 64.5 0.56 51 861.2 60.13 17 109.36 51 78.1 1.62 95 66.0 0.63 49 862.3 56.84 18 109.81 45 76.0 1.78 103 67.6 0.76 57 982.1 54.68 19 111.65 44 74.2 1.93 84 59.3 0.73 54 906.3 79.79 20 112.17 44 77.5 1.90 104 71.5 0.83 67 982.1 38.59 Ave 99.85 44 76.3 1.90 86 60.9 0.66 52 821.2 43.73 +/- 11.14 7 5.8 0.35 14 6.7 0.08 5 83.4 12.41 Min 75.97 27 64.9 1.31 57 48.8 0.54 44 635.8 29.17 Max 112.17 53 84.4 2.75 108 71.6 0.84 67 982.1 79.79 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, 908 upper limits, 2105 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 422 with multiple volume contributions : 634 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 835 with assignment : 1062 with unique assignment : 520 with multiple assignment : 542 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 : 1062 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 6.0 QB ALA 33 6.6 HA LYS+ 44 3.4 HA1 GLY 58 5.4 HA PRO 59 2.6 QG2 VAL 62 2.7 HN LYS+ 66 3.9 HA ILE 68 3.8 HB3 SER 69 4.0 QB ALA 70 2.5 HA VAL 73 3.1 HG LEU 74 7.4 QD2 LEU 74 4.0 HG3 ARG+ 84 4.2 HB2 PRO 86 3.6 HA ASN 89 10.3 HA LEU 90 2.5 QG2 VAL 94 3.0 HB3 MET 97 3.1 QD1 ILE 100 4.0 QG2 ILE 101 5.0 QD1 ILE 101 6.0 HE22 GLN 102 3.0 HB2 PRO 104 3.5 HG3 LYS+ 108 3.3 HB2 LYS+ 113 2.5 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 : 43 with multiple volume contributions : 35 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 55 with multiple assignment : 29 with reference assignment : 27 with identical reference assignment : 25 with compatible reference assignment : 2 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 122 without assignment possibility : 244 with one assignment possibility : 33 with multiple assignment possibilities : 731 with given assignment possibilities : 0 with unique volume contribution : 385 with multiple volume contributions : 379 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 304 with assignment : 826 with unique assignment : 476 with multiple assignment : 350 with reference assignment : 618 with identical reference assignment : 380 with compatible reference assignment : 192 with incompatible reference assignment : 31 with additional reference assignment : 15 with additional assignment : 223 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 3.8 HN SER 77 3.0 HA ASN 89 4.7 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2847 of 4775 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.86E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 294 of 4775 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1634 of 4775 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.40E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4775 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2669 of 4486 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.96E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 807 upper limits added, 3/132 at lower/upper bound, average 4.67 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 807 upper limits, 1515 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.2% 3.00-3.99 A: 126 15.6% 4.00-4.99 A: 378 46.8% 5.00-5.99 A: 293 36.3% 6.00- A: 0 0.0% All: 807 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 285 of 4486 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.38E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 66 upper limits added, 0/0 at lower/upper bound, average 4.45 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 66 upper limits, 109 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 18.2% 4.00-4.99 A: 45 68.2% 5.00-5.99 A: 9 13.6% 6.00- A: 0 0.0% All: 66 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1532 of 4486 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 653 upper limits added, 0/25 at lower/upper bound, average 4.39 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 653 upper limits, 1037 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 139 21.3% 4.00-4.99 A: 434 66.5% 5.00-5.99 A: 78 11.9% 6.00- A: 0 0.0% All: 653 100.0% - candid: distance delete 1037 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 807 upper limits, 1515 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 66 upper limits, 109 assignments. - candid: distance unique 67 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 653 upper limits, 1037 assignments. - candid: distance unique 144 duplicate distance constraints deleted. - candid: distance multiple 451 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 864 upper limits, 1641 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.8% 3.00-3.99 A: 154 17.8% 4.00-4.99 A: 475 55.0% 5.00-5.99 A: 228 26.4% 6.00- A: 0 0.0% All: 864 100.0% - 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, 864 upper limits, 1641 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 = 128.134. Structure annealed in 45 s, f = 124.333. Structure annealed in 43 s, f = 142.727. Structure annealed in 44 s, f = 115.285. Structure annealed in 44 s, f = 124.203. Structure annealed in 43 s, f = 101.279. Structure annealed in 45 s, f = 135.357. Structure annealed in 44 s, f = 106.606. Structure annealed in 44 s, f = 130.066. Structure annealed in 43 s, f = 94.4941. Structure annealed in 43 s, f = 104.573. Structure annealed in 44 s, f = 96.4270. Structure annealed in 44 s, f = 132.340. Structure annealed in 45 s, f = 141.736. Structure annealed in 43 s, f = 88.3576. Structure annealed in 44 s, f = 116.097. Structure annealed in 43 s, f = 88.3496. Structure annealed in 44 s, f = 97.7757. Structure annealed in 44 s, f = 119.538. Structure annealed in 43 s, f = 65.2370. Structure annealed in 44 s, f = 151.051. Structure annealed in 43 s, f = 100.576. Structure annealed in 44 s, f = 135.384. Structure annealed in 44 s, f = 111.200. Structure annealed in 43 s, f = 107.621. Structure annealed in 45 s, f = 122.772. Structure annealed in 44 s, f = 126.253. Structure annealed in 43 s, f = 126.945. Structure annealed in 44 s, f = 62.4625. Structure annealed in 44 s, f = 93.8994. Structure annealed in 45 s, f = 93.8743. Structure annealed in 44 s, f = 127.642. Structure annealed in 44 s, f = 109.924. Structure annealed in 45 s, f = 121.294. Structure annealed in 44 s, f = 148.458. Structure annealed in 43 s, f = 62.6744. Structure annealed in 44 s, f = 113.145. Structure annealed in 44 s, f = 103.194. Structure annealed in 45 s, f = 154.340. Structure annealed in 45 s, f = 90.7600. Structure annealed in 44 s, f = 90.3404. Structure annealed in 45 s, f = 118.210. Structure annealed in 45 s, f = 187.558. Structure annealed in 43 s, f = 113.882. Structure annealed in 43 s, f = 76.6275. Structure annealed in 44 s, f = 71.6832. Structure annealed in 43 s, f = 69.2017. Structure annealed in 43 s, f = 66.4278. Structure annealed in 43 s, f = 80.3580. Structure annealed in 44 s, f = 112.013. Structure annealed in 44 s, f = 70.6550. Structure annealed in 45 s, f = 135.022. Structure annealed in 44 s, f = 93.7799. Structure annealed in 45 s, f = 124.202. Structure annealed in 45 s, f = 127.600. Structure annealed in 44 s, f = 118.134. Structure annealed in 44 s, f = 87.3212. Structure annealed in 45 s, f = 116.869. Structure annealed in 44 s, f = 109.020. Structure annealed in 44 s, f = 103.848. Structure annealed in 44 s, f = 138.314. Structure annealed in 43 s, f = 114.149. Structure annealed in 44 s, f = 100.923. Structure annealed in 44 s, f = 96.5311. Structure annealed in 44 s, f = 109.210. Structure annealed in 44 s, f = 106.681. Structure annealed in 44 s, f = 169.148. Structure annealed in 44 s, f = 139.224. Structure annealed in 43 s, f = 103.747. Structure annealed in 45 s, f = 109.036. Structure annealed in 44 s, f = 114.796. Structure annealed in 44 s, f = 108.367. Structure annealed in 44 s, f = 153.174. Structure annealed in 44 s, f = 132.776. Structure annealed in 44 s, f = 158.823. Structure annealed in 44 s, f = 99.0069. Structure annealed in 44 s, f = 148.888. Structure annealed in 44 s, f = 109.009. Structure annealed in 43 s, f = 128.066. Structure annealed in 43 s, f = 106.830. Structure annealed in 45 s, f = 161.334. Structure annealed in 44 s, f = 87.9789. Structure annealed in 43 s, f = 67.3070. Structure annealed in 43 s, f = 114.887. Structure annealed in 44 s, f = 86.4460. Structure annealed in 44 s, f = 123.898. Structure annealed in 44 s, f = 108.990. Structure annealed in 44 s, f = 103.075. Structure annealed in 43 s, f = 95.0153. Structure annealed in 44 s, f = 172.842. Structure annealed in 46 s, f = 128.791. Structure annealed in 44 s, f = 101.543. Structure annealed in 45 s, f = 137.574. Structure annealed in 45 s, f = 86.4517. Structure annealed in 46 s, f = 134.833. Structure annealed in 44 s, f = 106.663. Structure annealed in 43 s, f = 102.752. Structure annealed in 44 s, f = 110.650. Structure annealed in 45 s, f = 110.745. Structure annealed in 43 s, f = 75.5521. 100 structures finished in 1104 s (11 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 62.46 83 62.0 1.78 52 43.4 0.61 49 661.5 36.15 2 62.67 74 58.6 1.29 46 39.9 0.65 50 739.5 28.83 3 65.24 83 62.0 1.34 63 48.1 0.50 49 696.5 33.62 4 66.43 75 57.2 1.32 77 52.7 0.57 54 690.4 25.94 5 67.31 85 63.5 1.21 50 41.7 0.54 48 720.3 33.17 6 69.20 86 65.8 1.77 54 46.1 0.51 46 652.2 29.57 7 70.66 84 61.9 1.35 61 46.1 0.50 50 780.1 38.96 8 71.68 96 66.3 1.55 70 48.6 0.53 41 652.6 40.63 9 75.55 85 67.8 1.43 63 46.8 0.54 53 759.3 38.34 10 76.63 86 67.3 1.54 68 51.9 0.70 52 669.8 23.94 11 80.36 82 64.9 1.53 74 52.2 0.91 41 710.4 32.28 12 86.44 94 68.6 1.60 79 53.1 0.54 56 804.9 55.31 13 86.45 100 74.6 1.67 88 54.8 0.68 50 752.2 32.80 14 87.32 99 75.4 1.63 86 60.4 0.47 52 750.7 38.75 15 87.98 90 67.3 1.65 89 59.6 0.70 47 714.6 43.64 16 88.35 91 72.9 1.68 73 56.0 0.54 49 740.1 38.26 17 88.36 92 70.5 1.88 65 51.5 0.69 46 820.7 43.11 18 90.34 109 77.5 1.64 77 54.3 0.58 44 698.2 47.40 19 90.76 95 72.8 1.43 76 55.4 0.70 59 843.6 40.32 20 93.78 91 74.0 1.74 84 59.1 0.62 50 769.3 30.07 Ave 78.40 89 67.5 1.55 70 51.1 0.60 49 731.3 36.55 +/- 10.43 8 5.6 0.18 13 5.7 0.10 4 53.6 7.37 Min 62.46 74 57.2 1.21 46 39.9 0.47 41 652.2 23.94 Max 93.78 109 77.5 1.88 89 60.4 0.91 59 843.6 55.31 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, 864 upper limits, 1641 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 490 with multiple volume contributions : 566 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 844 with assignment : 1053 with unique assignment : 574 with multiple assignment : 479 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 : 1053 Atoms with eliminated volume contribution > 2.5: HB ILE 19 2.5 HE3 LYS+ 20 3.5 QD2 LEU 23 6.0 QD1 ILE 29 3.0 QB ALA 33 7.5 HA LYS+ 44 4.2 HA VAL 47 2.6 HA1 GLY 58 5.4 QG2 VAL 62 3.0 HN LYS+ 66 3.9 HA ILE 68 2.9 HB3 SER 69 3.9 HA VAL 73 3.7 HG LEU 74 9.2 HG3 ARG+ 84 4.0 HB2 PRO 86 4.0 HA ASN 89 11.8 QG2 VAL 94 2.9 HG3 MET 97 2.7 QD1 ILE 100 5.0 QG2 ILE 101 5.0 QD1 ILE 101 4.9 HE22 GLN 102 3.0 QB ALA 103 4.1 HB2 PRO 104 3.2 HG3 LYS+ 108 3.0 HB2 LYS+ 113 2.7 QG2 VAL 125 4.0 HB3 MET 126 2.9 HG3 MET 126 2.5 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 : 44 with multiple volume contributions : 34 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 56 with multiple assignment : 28 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 122 without assignment possibility : 244 with one assignment possibility : 33 with multiple assignment possibilities : 731 with given assignment possibilities : 0 with unique volume contribution : 455 with multiple volume contributions : 309 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 301 with assignment : 829 with unique assignment : 544 with multiple assignment : 285 with reference assignment : 618 with identical reference assignment : 423 with compatible reference assignment : 148 with incompatible reference assignment : 31 with additional reference assignment : 16 with additional assignment : 227 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 2.6 HA ASN 89 4.2 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2642 of 4444 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.25E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 284 of 4444 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.63E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1518 of 4444 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.72E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4444 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2508 of 4215 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 790 upper limits added, 2/109 at lower/upper bound, average 4.61 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 790 upper limits, 1337 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.4% 3.00-3.99 A: 143 18.1% 4.00-4.99 A: 386 48.9% 5.00-5.99 A: 250 31.6% 6.00- A: 0 0.0% All: 790 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 274 of 4215 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.30E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/0 at lower/upper bound, average 4.41 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 65 upper limits, 97 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 18.5% 4.00-4.99 A: 46 70.8% 5.00-5.99 A: 7 10.8% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1433 of 4215 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.16E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 649 upper limits added, 0/39 at lower/upper bound, average 4.58 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 649 upper limits, 934 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 85 13.1% 4.00-4.99 A: 419 64.6% 5.00-5.99 A: 143 22.0% 6.00- A: 0 0.0% All: 649 100.0% - candid: distance delete 934 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 790 upper limits, 1337 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 65 upper limits, 97 assignments. - candid: distance unique 75 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 649 upper limits, 934 assignments. - candid: distance unique 164 duplicate distance constraints deleted. - candid: distance multiple 462 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 803 upper limits, 1365 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.7% 3.00-3.99 A: 111 13.8% 4.00-4.99 A: 447 55.7% 5.00-5.99 A: 239 29.8% 6.00- A: 0 0.0% All: 803 100.0% - 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, 803 upper limits, 1365 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 41 s, f = 80.6176. Structure annealed in 41 s, f = 118.158. Structure annealed in 43 s, f = 64.8541. Structure annealed in 42 s, f = 71.3768. Structure annealed in 41 s, f = 101.962. Structure annealed in 43 s, f = 97.4180. Structure annealed in 43 s, f = 73.9997. Structure annealed in 42 s, f = 122.080. Structure annealed in 43 s, f = 98.3488. Structure annealed in 42 s, f = 90.0917. Structure annealed in 42 s, f = 102.500. Structure annealed in 43 s, f = 100.761. Structure annealed in 41 s, f = 114.836. Structure annealed in 42 s, f = 90.7012. Structure annealed in 43 s, f = 84.5127. Structure annealed in 42 s, f = 76.7340. Structure annealed in 42 s, f = 108.956. Structure annealed in 42 s, f = 83.8821. Structure annealed in 41 s, f = 61.2787. Structure annealed in 41 s, f = 114.793. Structure annealed in 41 s, f = 115.906. Structure annealed in 42 s, f = 83.0802. Structure annealed in 42 s, f = 91.3927. Structure annealed in 41 s, f = 111.024. Structure annealed in 41 s, f = 96.2769. Structure annealed in 42 s, f = 105.690. Structure annealed in 42 s, f = 101.211. Structure annealed in 43 s, f = 101.770. Structure annealed in 42 s, f = 90.4365. Structure annealed in 43 s, f = 73.2019. Structure annealed in 41 s, f = 86.7581. Structure annealed in 42 s, f = 87.4388. Structure annealed in 42 s, f = 97.1860. Structure annealed in 42 s, f = 50.5963. Structure annealed in 43 s, f = 99.4036. Structure annealed in 42 s, f = 84.6353. Structure annealed in 42 s, f = 103.242. Structure annealed in 42 s, f = 118.834. Structure annealed in 43 s, f = 69.3627. Structure annealed in 41 s, f = 62.5986. Structure annealed in 41 s, f = 98.2114. Structure annealed in 42 s, f = 78.3980. Structure annealed in 41 s, f = 103.023. Structure annealed in 41 s, f = 70.1317. Structure annealed in 41 s, f = 84.0609. Structure annealed in 42 s, f = 76.2049. Structure annealed in 42 s, f = 105.819. Structure annealed in 41 s, f = 103.372. Structure annealed in 42 s, f = 70.8637. Structure annealed in 42 s, f = 123.057. Structure annealed in 43 s, f = 103.207. Structure annealed in 43 s, f = 103.677. Structure annealed in 43 s, f = 120.349. Structure annealed in 42 s, f = 80.9257. Structure annealed in 42 s, f = 72.6150. Structure annealed in 42 s, f = 71.4037. Structure annealed in 41 s, f = 87.6985. Structure annealed in 42 s, f = 70.9901. Structure annealed in 43 s, f = 106.361. Structure annealed in 43 s, f = 59.9283. Structure annealed in 41 s, f = 132.086. Structure annealed in 42 s, f = 103.854. Structure annealed in 42 s, f = 73.9831. Structure annealed in 42 s, f = 89.5930. Structure annealed in 43 s, f = 128.710. Structure annealed in 41 s, f = 81.0494. Structure annealed in 41 s, f = 92.3035. Structure annealed in 41 s, f = 89.0238. Structure annealed in 42 s, f = 80.7402. Structure annealed in 42 s, f = 99.3633. Structure annealed in 41 s, f = 70.0200. Structure annealed in 42 s, f = 106.072. Structure annealed in 41 s, f = 83.5124. Structure annealed in 42 s, f = 101.877. Structure annealed in 41 s, f = 91.4845. Structure annealed in 41 s, f = 73.7193. Structure annealed in 42 s, f = 86.0970. Structure annealed in 42 s, f = 72.0674. Structure annealed in 41 s, f = 82.8816. Structure annealed in 42 s, f = 136.397. Structure annealed in 41 s, f = 81.9270. Structure annealed in 41 s, f = 115.214. Structure annealed in 42 s, f = 101.371. Structure annealed in 41 s, f = 95.0416. Structure annealed in 41 s, f = 81.6565. Structure annealed in 42 s, f = 136.628. Structure annealed in 43 s, f = 77.6539. Structure annealed in 42 s, f = 86.7972. Structure annealed in 41 s, f = 89.1568. Structure annealed in 43 s, f = 90.8985. Structure annealed in 42 s, f = 71.4724. Structure annealed in 42 s, f = 84.6062. Structure annealed in 43 s, f = 135.798. Structure annealed in 42 s, f = 87.3839. Structure annealed in 42 s, f = 94.5927. Structure annealed in 41 s, f = 84.9993. Structure annealed in 41 s, f = 91.5023. Structure annealed in 41 s, f = 77.5139. Structure annealed in 43 s, f = 104.921. Structure annealed in 41 s, f = 72.9388. 100 structures finished in 1051 s (10 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 50.60 128 49.6 1.23 39 37.5 0.64 42 631.2 29.47 2 59.93 115 48.4 1.71 43 39.3 0.51 39 661.2 54.88 3 61.28 124 51.0 1.69 56 49.0 0.57 49 720.9 32.19 4 62.60 130 53.7 1.68 47 43.3 0.71 40 634.3 48.67 5 64.85 124 51.8 1.69 73 52.9 0.75 46 639.4 35.80 6 69.36 128 54.3 1.77 57 45.9 0.83 50 726.7 38.08 7 70.02 108 48.5 1.55 73 49.7 0.92 41 745.7 40.14 8 70.13 119 53.6 1.43 71 53.0 0.64 39 634.9 32.88 9 70.86 134 54.7 1.22 65 46.7 0.59 53 821.4 47.48 10 70.99 132 55.2 2.39 55 45.1 0.59 47 725.3 49.94 11 71.38 110 50.4 1.94 50 40.6 0.47 47 827.9 50.68 12 71.40 137 58.2 1.52 61 47.2 0.82 45 689.9 36.80 13 71.47 123 54.6 1.54 65 52.2 0.74 44 728.8 37.78 14 72.07 142 59.0 1.46 59 43.9 0.55 51 823.5 36.23 15 72.62 132 59.6 1.75 47 42.0 0.66 47 756.8 52.87 16 72.94 134 60.0 1.67 60 44.7 0.78 46 728.4 38.83 17 73.20 130 59.1 1.48 76 53.3 0.51 42 702.2 42.00 18 73.72 129 58.6 1.18 70 52.7 0.62 51 761.4 45.75 19 73.98 143 61.8 1.26 58 45.4 0.60 40 726.1 47.53 20 74.00 129 59.7 1.50 67 53.4 0.74 43 650.3 31.51 Ave 68.87 128 55.1 1.58 60 46.9 0.66 45 716.8 41.48 +/- 5.89 9 4.1 0.27 10 4.9 0.12 4 61.2 7.51 Min 50.60 108 48.4 1.18 39 37.5 0.47 39 631.2 29.47 Max 74.00 143 61.8 2.39 76 53.4 0.92 53 827.9 54.88 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, 803 upper limits, 1365 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 553 with multiple volume contributions : 503 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 842 with assignment : 1055 with unique assignment : 620 with multiple assignment : 435 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 : 1055 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 6.0 QD1 ILE 29 2.9 QB ALA 33 7.3 QG2 THR 39 2.7 HA LYS+ 44 2.6 HA VAL 47 2.6 HA ILE 48 4.0 HB ILE 48 2.7 HA1 GLY 58 5.6 HA PRO 59 2.5 HN LYS+ 66 3.9 HA ILE 68 4.9 QD1 ILE 68 3.2 HB3 SER 69 3.9 HA VAL 73 3.7 HG LEU 74 6.4 QD2 LEU 74 4.0 HG3 ARG+ 84 4.2 HB2 PRO 86 3.9 HA ASN 89 10.6 QG2 VAL 94 2.9 QD1 ILE 100 4.0 QG2 ILE 101 5.0 QD1 ILE 101 4.8 HE22 GLN 102 3.0 QB ALA 103 5.1 HG3 LYS+ 108 3.0 HB2 LYS+ 113 2.5 HB3 ASP- 115 2.9 QG2 VAL 125 3.9 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 : 50 with multiple volume contributions : 28 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 60 with multiple assignment : 24 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: HN VAL 47 2.7 Peaks: selected : 1130 with diagonal assignment : 122 without assignment possibility : 244 with one assignment possibility : 33 with multiple assignment possibilities : 731 with given assignment possibilities : 0 with unique volume contribution : 494 with multiple volume contributions : 270 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 306 with assignment : 824 with unique assignment : 578 with multiple assignment : 246 with reference assignment : 618 with identical reference assignment : 438 with compatible reference assignment : 129 with incompatible reference assignment : 35 with additional reference assignment : 16 with additional assignment : 222 Atoms with eliminated volume contribution > 2.5: HB ILE 48 3.1 HN SER 69 3.6 HA ASN 89 5.3 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2515 of 4234 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.92E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 277 of 4234 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.52E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1442 of 4234 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.67E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4234 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2389 of 4040 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.00E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 777 upper limits added, 1/175 at lower/upper bound, average 4.83 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 777 upper limits, 1205 assignments. - candid: caltab Distance constraints: -2.99 A: 8 1.0% 3.00-3.99 A: 70 9.0% 4.00-4.99 A: 337 43.4% 5.00-5.99 A: 362 46.6% 6.00- A: 0 0.0% All: 777 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 270 of 4040 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.95E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 67 upper limits added, 0/1 at lower/upper bound, average 4.71 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 67 upper limits, 95 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 7 10.4% 4.00-4.99 A: 36 53.7% 5.00-5.99 A: 24 35.8% 6.00- A: 0 0.0% All: 67 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1381 of 4040 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.43E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 643 upper limits added, 0/179 at lower/upper bound, average 5.05 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 643 upper limits, 876 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 20 3.1% 4.00-4.99 A: 237 36.9% 5.00-5.99 A: 386 60.0% 6.00- A: 0 0.0% All: 643 100.0% - candid: distance delete 876 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 777 upper limits, 1205 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 67 upper limits, 95 assignments. - candid: distance unique 85 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 643 upper limits, 876 assignments. - candid: distance unique 178 duplicate distance constraints deleted. - candid: distance multiple 493 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 731 upper limits, 1159 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 36 4.9% 4.00-4.99 A: 283 38.7% 5.00-5.99 A: 409 56.0% 6.00- A: 0 0.0% All: 731 100.0% - 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, 731 upper limits, 1159 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 38 s, f = 51.7357. Structure annealed in 39 s, f = 50.4586. Structure annealed in 39 s, f = 53.4587. Structure annealed in 39 s, f = 54.0670. Structure annealed in 38 s, f = 64.9086. Structure annealed in 39 s, f = 39.4991. Structure annealed in 39 s, f = 45.3827. Structure annealed in 38 s, f = 42.3080. Structure annealed in 38 s, f = 39.2320. Structure annealed in 40 s, f = 59.5236. Structure annealed in 40 s, f = 37.4315. Structure annealed in 38 s, f = 39.3873. Structure annealed in 38 s, f = 44.6825. Structure annealed in 40 s, f = 56.8019. Structure annealed in 40 s, f = 58.8043. Structure annealed in 39 s, f = 67.3706. Structure annealed in 39 s, f = 59.9988. Structure annealed in 41 s, f = 58.1582. Structure annealed in 39 s, f = 47.3810. Structure annealed in 41 s, f = 65.6120. Structure annealed in 38 s, f = 36.7289. Structure annealed in 39 s, f = 50.9157. Structure annealed in 40 s, f = 48.4325. Structure annealed in 40 s, f = 40.5810. Structure annealed in 39 s, f = 46.8855. Structure annealed in 39 s, f = 48.1360. Structure annealed in 40 s, f = 52.1637. Structure annealed in 39 s, f = 65.3380. Structure annealed in 39 s, f = 53.2834. Structure annealed in 39 s, f = 47.7109. Structure annealed in 39 s, f = 63.7583. Structure annealed in 40 s, f = 48.1424. Structure annealed in 38 s, f = 46.6710. Structure annealed in 40 s, f = 59.5539. Structure annealed in 39 s, f = 59.7581. Structure annealed in 40 s, f = 69.0465. Structure annealed in 39 s, f = 46.5165. Structure annealed in 38 s, f = 45.2865. Structure annealed in 39 s, f = 39.1631. Structure annealed in 39 s, f = 60.1035. Structure annealed in 38 s, f = 24.1084. Structure annealed in 40 s, f = 126.133. Structure annealed in 38 s, f = 45.6240. Structure annealed in 39 s, f = 54.9859. Structure annealed in 39 s, f = 43.1156. Structure annealed in 39 s, f = 73.2336. Structure annealed in 39 s, f = 44.4354. Structure annealed in 39 s, f = 96.3551. Structure annealed in 38 s, f = 42.3211. Structure annealed in 40 s, f = 47.7963. Structure annealed in 38 s, f = 33.8842. Structure annealed in 40 s, f = 43.5310. Structure annealed in 39 s, f = 47.8754. Structure annealed in 39 s, f = 29.7675. Structure annealed in 39 s, f = 43.4395. Structure annealed in 39 s, f = 42.7676. Structure annealed in 40 s, f = 77.9001. Structure annealed in 39 s, f = 38.7091. Structure annealed in 40 s, f = 54.6056. Structure annealed in 40 s, f = 43.4894. Structure annealed in 39 s, f = 59.4038. Structure annealed in 39 s, f = 65.3458. Structure annealed in 39 s, f = 52.6114. Structure annealed in 39 s, f = 56.0918. Structure annealed in 39 s, f = 40.9026. Structure annealed in 39 s, f = 74.8249. Structure annealed in 38 s, f = 52.5797. Structure annealed in 38 s, f = 36.5725. Structure annealed in 38 s, f = 77.3531. Structure annealed in 40 s, f = 69.1425. Structure annealed in 39 s, f = 67.2590. Structure annealed in 39 s, f = 69.2586. Structure annealed in 39 s, f = 45.1015. Structure annealed in 39 s, f = 68.2659. Structure annealed in 39 s, f = 62.3928. Structure annealed in 38 s, f = 59.2570. Structure annealed in 39 s, f = 69.5279. Structure annealed in 39 s, f = 50.8533. Structure annealed in 39 s, f = 66.5087. Structure annealed in 39 s, f = 71.7929. Structure annealed in 38 s, f = 46.8725. Structure annealed in 39 s, f = 39.2194. Structure annealed in 39 s, f = 49.9506. Structure annealed in 40 s, f = 39.1842. Structure annealed in 39 s, f = 69.8190. Structure annealed in 39 s, f = 24.6171. Structure annealed in 40 s, f = 65.2389. Structure annealed in 39 s, f = 70.1550. Structure annealed in 38 s, f = 39.0980. Structure annealed in 38 s, f = 37.5686. Structure annealed in 39 s, f = 60.8673. Structure annealed in 39 s, f = 49.5834. Structure annealed in 39 s, f = 46.5786. Structure annealed in 39 s, f = 33.5040. Structure annealed in 38 s, f = 53.7245. Structure annealed in 39 s, f = 42.3385. Structure annealed in 39 s, f = 46.3552. Structure annealed in 40 s, f = 49.9905. Structure annealed in 39 s, f = 28.3774. Structure annealed in 39 s, f = 51.5667. 100 structures finished in 985 s (9 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 24.11 69 22.5 0.84 24 26.0 0.64 32 433.7 25.86 2 24.62 77 23.2 0.84 26 26.6 0.53 29 451.3 22.92 3 28.38 79 27.3 1.09 21 21.7 0.57 37 488.3 21.82 4 29.77 72 25.1 1.35 26 30.5 0.56 31 488.8 29.21 5 33.50 89 31.7 1.33 34 32.2 0.63 40 512.5 22.95 6 33.88 79 27.2 1.40 32 24.9 0.60 33 550.1 35.97 7 36.57 74 30.1 1.26 24 26.0 0.53 32 504.5 43.65 8 36.73 86 29.3 0.89 30 34.8 0.53 46 631.1 43.24 9 37.43 85 33.0 1.01 28 27.9 0.42 47 624.9 31.91 10 37.57 80 31.6 1.15 31 27.8 0.59 44 575.6 36.56 11 38.71 86 34.0 1.16 25 25.9 0.51 31 555.8 31.63 12 39.10 79 29.7 1.32 38 29.3 0.60 35 589.2 36.70 13 39.16 86 32.1 1.02 28 30.9 0.53 43 601.0 33.36 14 39.18 81 32.0 1.06 36 30.4 0.52 42 577.5 42.78 15 39.22 72 27.9 1.31 28 29.7 0.54 37 603.6 53.07 16 39.23 101 37.8 1.55 25 25.2 0.57 36 525.4 27.49 17 39.39 92 34.0 1.71 33 34.2 0.64 35 529.5 27.16 18 39.50 81 33.3 1.38 26 30.7 0.66 41 583.2 25.69 19 40.58 86 32.7 1.25 34 32.4 0.51 38 592.2 40.37 20 40.90 85 34.0 1.04 26 27.3 0.50 41 629.9 30.98 Ave 35.88 82 30.4 1.20 29 28.7 0.56 38 552.4 33.17 +/- 5.05 7 3.8 0.22 4 3.3 0.06 5 57.1 8.13 Min 24.11 69 22.5 0.84 21 21.7 0.42 29 433.7 21.82 Max 40.90 101 37.8 1.71 38 34.8 0.66 47 631.1 53.07 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, 731 upper limits, 1159 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1101 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 195 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 243 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 598 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 610 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 612 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 625 not found in chemical shift list. *** WARNING: Assignment of peak 634 not found in chemical shift list. *** WARNING: Assignment of peak 636 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 645 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 625 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3268 peaks set. - candid:loadlists: peaks select none 0 of 3268 peaks, 0 of 3268 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3268 peaks deleted. - candid:loadlists: peaks select "! *, *" 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 1026 with multiple volume contributions : 0 eliminated by violation filter : 30 Peaks: selected : 1897 without assignment : 888 with assignment : 1009 with unique assignment : 1009 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 : 1009 Atoms with eliminated volume contribution > 2.5: QD2 LEU 17 2.7 QD2 LEU 23 5.4 QB ALA 33 5.5 HA LYS+ 44 5.5 HA VAL 47 2.6 HA ILE 48 4.4 HB ILE 48 2.8 HA1 GLY 58 3.2 QG2 VAL 62 3.3 HN LYS+ 66 3.4 HA ILE 68 4.8 QD1 ILE 68 3.6 HB3 SER 69 3.3 HB3 LYS+ 72 2.6 HA VAL 73 4.2 HG LEU 74 5.1 QD1 LEU 74 2.5 QD2 LEU 74 3.5 HG3 ARG+ 84 4.5 HB2 PRO 86 4.6 HB2 SER 88 2.6 HA ASN 89 8.1 QG2 VAL 94 2.9 QD1 ILE 100 3.2 QG2 ILE 101 4.7 QD1 ILE 101 4.8 HE22 GLN 102 2.7 QB ALA 103 4.4 HB2 PRO 104 3.4 HG3 LYS+ 108 3.7 HB2 LYS+ 113 2.8 HB3 ASP- 115 2.7 QG2 VAL 125 2.8 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 : 77 with multiple volume contributions : 0 eliminated by violation filter : 1 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: HN VAL 47 2.5 Peaks: selected : 1130 with diagonal assignment : 122 without assignment possibility : 244 with one assignment possibility : 33 with multiple assignment possibilities : 731 with given assignment possibilities : 0 with unique volume contribution : 747 with multiple volume contributions : 0 eliminated by violation filter : 17 Peaks: selected : 1130 without assignment : 323 with assignment : 807 with unique assignment : 807 with multiple assignment : 0 with reference assignment : 618 with identical reference assignment : 543 with compatible reference assignment : 0 with incompatible reference assignment : 55 with additional reference assignment : 20 with additional assignment : 209 Atoms with eliminated volume contribution > 2.5: HN LEU 43 2.5 HA ILE 48 3.0 HB ILE 48 3.5 HN SER 69 2.7 HN ASN 76 3.0 HA ASN 89 3.6 HN HIS+ 98 2.9 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 1897 of 3268 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.06E+09 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 241 of 3268 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.32E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1130 of 3268 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.28E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3268 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 1897 of 3268 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 871 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 4.37E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 695 upper limits added, 1/170 at lower/upper bound, average 4.87 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 695 upper limits, 695 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 61 8.8% 4.00-4.99 A: 288 41.4% 5.00-5.99 A: 343 49.4% 6.00- A: 0 0.0% All: 695 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 241 of 3268 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 71 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 57 upper limits added, 0/0 at lower/upper bound, average 4.56 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 57 upper limits, 57 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 7 12.3% 4.00-4.99 A: 36 63.2% 5.00-5.99 A: 14 24.6% 6.00- A: 0 0.0% All: 57 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1130 of 3268 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1130 peaks, 740 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1130 peaks, 618 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.13E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 618 upper limits added, 0/137 at lower/upper bound, average 5.00 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 618 upper limits, 618 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 22 3.6% 4.00-4.99 A: 255 41.3% 5.00-5.99 A: 341 55.2% 6.00- A: 0 0.0% All: 618 100.0% - candid: distance delete 618 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 695 upper limits, 695 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 57 upper limits, 57 assignments. - candid: distance unique 134 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 618 upper limits, 618 assignments. - candid: distance unique 234 duplicate distance constraints deleted. - candid: distance multiple 434 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 568 upper limits, 568 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 31 5.5% 4.00-4.99 A: 238 41.9% 5.00-5.99 A: 297 52.3% 6.00- A: 0 0.0% All: 568 100.0% - 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, 568 upper limits, 568 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 34 s, f = 55.9869. Structure annealed in 34 s, f = 59.8486. Structure annealed in 34 s, f = 57.0148. Structure annealed in 34 s, f = 49.3301. Structure annealed in 34 s, f = 52.1566. Structure annealed in 33 s, f = 53.6340. Structure annealed in 33 s, f = 48.0350. Structure annealed in 33 s, f = 45.8872. Structure annealed in 33 s, f = 31.7198. Structure annealed in 33 s, f = 60.6621. Structure annealed in 34 s, f = 59.4064. Structure annealed in 33 s, f = 35.0802. Structure annealed in 33 s, f = 51.4587. Structure annealed in 34 s, f = 27.2072. Structure annealed in 33 s, f = 41.1738. Structure annealed in 33 s, f = 71.6356. Structure annealed in 33 s, f = 45.2381. Structure annealed in 34 s, f = 62.3650. Structure annealed in 34 s, f = 34.6006. Structure annealed in 34 s, f = 60.0080. Structure annealed in 33 s, f = 34.9848. Structure annealed in 34 s, f = 45.5268. Structure annealed in 34 s, f = 55.4540. Structure annealed in 34 s, f = 40.2682. Structure annealed in 35 s, f = 55.2364. Structure annealed in 33 s, f = 43.4803. Structure annealed in 33 s, f = 65.5225. Structure annealed in 34 s, f = 53.8867. Structure annealed in 33 s, f = 42.1544. Structure annealed in 34 s, f = 56.8439. Structure annealed in 33 s, f = 52.1612. Structure annealed in 33 s, f = 42.6612. Structure annealed in 34 s, f = 40.9940. Structure annealed in 33 s, f = 38.6438. Structure annealed in 33 s, f = 39.3701. Structure annealed in 35 s, f = 34.5838. Structure annealed in 34 s, f = 41.9999. Structure annealed in 34 s, f = 46.0659. Structure annealed in 33 s, f = 55.5906. Structure annealed in 34 s, f = 32.0884. Structure annealed in 34 s, f = 64.3229. Structure annealed in 33 s, f = 35.1646. Structure annealed in 33 s, f = 48.9253. Structure annealed in 34 s, f = 53.6196. Structure annealed in 34 s, f = 44.4738. Structure annealed in 33 s, f = 40.2620. Structure annealed in 34 s, f = 38.3789. Structure annealed in 33 s, f = 48.0272. Structure annealed in 34 s, f = 63.4261. Structure annealed in 34 s, f = 49.0163. Structure annealed in 35 s, f = 47.1801. Structure annealed in 34 s, f = 58.9628. Structure annealed in 34 s, f = 57.8589. Structure annealed in 33 s, f = 36.8551. Structure annealed in 34 s, f = 48.1289. Structure annealed in 35 s, f = 61.4044. Structure annealed in 34 s, f = 49.2104. Structure annealed in 34 s, f = 32.2251. Structure annealed in 33 s, f = 32.0880. Structure annealed in 34 s, f = 87.8579. Structure annealed in 33 s, f = 58.0352. Structure annealed in 33 s, f = 41.7107. Structure annealed in 34 s, f = 34.0822. Structure annealed in 33 s, f = 46.4624. Structure annealed in 33 s, f = 48.8830. Structure annealed in 33 s, f = 40.6918. Structure annealed in 34 s, f = 48.0949. Structure annealed in 34 s, f = 41.8230. Structure annealed in 33 s, f = 44.2343. Structure annealed in 34 s, f = 46.2144. Structure annealed in 33 s, f = 36.4620. Structure annealed in 34 s, f = 46.3674. Structure annealed in 33 s, f = 44.8285. Structure annealed in 33 s, f = 41.1129. Structure annealed in 33 s, f = 40.7051. Structure annealed in 33 s, f = 43.7874. Structure annealed in 33 s, f = 76.5246. Structure annealed in 33 s, f = 45.9488. Structure annealed in 33 s, f = 48.5880. Structure annealed in 34 s, f = 37.7132. Structure annealed in 34 s, f = 55.1965. Structure annealed in 33 s, f = 56.4287. Structure annealed in 35 s, f = 25.8342. Structure annealed in 33 s, f = 57.7597. Structure annealed in 33 s, f = 46.1381. Structure annealed in 33 s, f = 59.9497. Structure annealed in 33 s, f = 39.5454. Structure annealed in 33 s, f = 42.2041. Structure annealed in 33 s, f = 59.6898. Structure annealed in 34 s, f = 38.0468. Structure annealed in 34 s, f = 50.6496. Structure annealed in 34 s, f = 57.1172. Structure annealed in 34 s, f = 25.6704. Structure annealed in 34 s, f = 53.5794. Structure annealed in 34 s, f = 65.5115. Structure annealed in 33 s, f = 56.7844. Structure annealed in 34 s, f = 48.8966. Structure annealed in 34 s, f = 51.7654. Structure annealed in 34 s, f = 46.7018. Structure annealed in 33 s, f = 40.0420. 100 structures finished in 846 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 25.67 60 23.0 1.45 20 21.4 0.69 35 422.5 26.60 2 25.83 56 22.2 1.08 19 22.6 0.44 30 449.4 24.41 3 27.21 55 22.0 1.36 25 23.1 0.45 28 441.5 26.36 4 31.72 66 25.3 1.26 24 26.6 0.39 34 514.1 36.72 5 32.09 52 22.8 1.22 18 21.2 0.55 26 495.8 46.48 6 32.09 66 23.4 0.99 20 22.5 0.45 32 563.0 34.67 7 32.23 59 21.6 1.79 21 24.5 0.40 28 521.9 31.03 8 34.08 76 26.8 1.22 33 29.2 0.67 38 527.2 34.61 9 34.58 79 27.8 1.34 24 25.7 0.33 34 548.6 45.95 10 34.60 66 24.5 1.13 23 25.9 0.45 30 521.9 49.15 11 34.98 59 26.0 1.32 27 24.6 0.54 23 464.2 42.43 12 35.08 76 30.6 1.16 22 24.1 0.45 29 473.0 44.08 13 35.16 53 23.3 1.47 20 22.3 0.48 33 532.4 41.80 14 36.46 65 27.1 1.37 28 27.1 0.42 35 555.0 30.59 15 36.86 62 26.2 1.14 27 24.2 0.60 32 521.0 43.85 16 37.71 67 28.4 1.68 22 24.1 0.43 26 483.7 41.86 17 38.05 54 24.2 1.64 14 19.3 0.29 30 565.0 46.70 18 38.38 59 26.4 1.37 31 25.5 0.41 33 536.5 29.06 19 38.64 76 27.8 1.58 24 26.4 0.53 35 588.4 47.38 20 39.37 63 26.7 1.43 33 29.2 0.51 24 458.9 43.72 Ave 34.04 63 25.3 1.35 24 24.5 0.47 31 509.2 38.37 +/- 3.97 8 2.4 0.21 5 2.5 0.10 4 44.9 7.84 Min 25.67 52 21.6 0.99 14 19.3 0.29 23 422.5 24.41 Max 39.37 79 30.6 1.79 33 29.2 0.69 38 588.4 49.15 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>