___________________________________________________________________ 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, 92 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 NE ARG+ 53 110.141 78.960 89.300 CG PRO 59 30.222 24.100 28.600 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 CG ASN 89 174.032 174.350 178.700 ND2 ASN 89 126.621 104.000 119.430 7 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 ASP- 36 2.581 2.635 0.058 2 HA VAL 40 3.458 3.430 0.032 2 HA LEU 43 3.738 3.700 0.038 2 HB3 LEU 43 2.109 1.788 0.626 2 HB2 LYS+ 44 2.021 2.144 0.241 2 HA GLU- 45 3.810 3.844 0.057 3 HA ILE 48 3.438 3.406 0.040 2 HA1 GLY 58 2.208 2.495 0.574 2 HA VAL 65 4.271 4.241 0.033 3 HA ILE 68 4.997 4.957 0.040 1 HA SER 69 4.881 4.966 0.086 2 HG LEU 74 0.720 0.826 0.827 5 HB3 GLU- 75 2.094 2.034 0.078 4 HA ASN 89 4.683 4.763 0.301 7 HA VAL 94 4.338 4.270 0.075 3 HB VAL 94 1.756 1.776 0.040 2 HA THR 96 3.910 4.840 0.930 1 HA MET 97 4.822 4.944 0.122 3 HA HIS+ 98 4.919 4.862 0.115 2 HA ILE 100 4.462 4.573 0.221 2 20 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 5 1 0.122 HA MET 97 7 1 0.221 HA ILE 100 45 1 -0.033 HA VAL 65 51 1 -0.034 HB3 GLU- 75 61 1 0.080 HA ASN 89 67 1 0.930 HA THR 96 71 1 0.116 HA MET 97 84 1 0.058 HB3 ASP- 36 91 1 -0.075 HA VAL 94 176 1 -0.040 HA ILE 48 178 1 0.122 HA MET 97 183 1 -0.115 HA HIS+ 98 383 1 -0.032 HA VAL 40 392 1 0.827 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.676 HG LEU 74 396 1 0.101 HG LEU 74 405 1 -0.076 HB3 GLU- 75 406 1 0.106 HG LEU 74 411 1 -0.044 HB3 GLU- 75 507 1 -0.068 HA VAL 94 510 1 0.040 HB VAL 94 555 1 -0.301 HA ASN 89 585 1 0.152 HA ASN 89 594 1 -0.038 HA LEU 43 665 1 0.083 HA SER 69 716 1 0.057 HA GLU- 45 746 1 -0.030 HA VAL 65 770 1 0.097 HA ASN 89 772 1 0.219 HA ASN 89 776 1 0.241 HB2 LYS+ 44 780 1 -0.626 HB3 LEU 43 839 1 0.049 HB3 ASP- 36 955 1 0.034 HA GLU- 45 1062 1 0.574 HA1 GLY 58 1157 1 -0.040 HA ILE 68 1161 1 0.086 HA SER 69 1171 1 -0.038 HA LEU 43 38 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, 92 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 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, 3851 of 6536 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.53E+06 set for 1675 atoms. - candid: peaks calibrate " ** list=1" 776 upper limits added, 7/0 at lower/upper bound, average 3.69 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 776 upper limits, 2693 assignments. - candid: caltab Distance constraints: -2.99 A: 76 9.8% 3.00-3.99 A: 479 61.7% 4.00-4.99 A: 216 27.8% 5.00-5.99 A: 5 0.6% 6.00- A: 0 0.0% All: 776 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 363 of 6536 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.05E+06 set for 1675 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/0 at lower/upper bound, average 3.45 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 71 upper limits, 192 assignments. - candid: caltab Distance constraints: -2.99 A: 8 11.3% 3.00-3.99 A: 61 85.9% 4.00-4.99 A: 2 2.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2322 of 6536 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.56E+06 set for 1675 atoms. - candid: peaks calibrate " ** list=3" 602 upper limits added, 1/15 at lower/upper bound, average 3.94 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 602 upper limits, 1785 assignments. - candid: caltab Distance constraints: -2.99 A: 13 2.2% 3.00-3.99 A: 337 56.0% 4.00-4.99 A: 233 38.7% 5.00-5.99 A: 19 3.2% 6.00- A: 0 0.0% All: 602 100.0% - candid: distance delete 1785 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 776 upper limits, 2693 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 71 upper limits, 192 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 602 upper limits, 1785 assignments. - candid: distance unique 47 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 291 of 1378 distance constraints, 1141 of 4559 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 291 constraints: 3 unchanged, 288 combined, 0 deleted. - candid: distance select "*, *" 1378 of 1378 distance constraints, 5769 of 5769 assignments selected. - candid: distance multiple 308 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1070 upper limits, 5094 assignments. - candid: caltab Distance constraints: -2.99 A: 102 9.5% 3.00-3.99 A: 698 65.2% 4.00-4.99 A: 260 24.3% 5.00-5.99 A: 10 0.9% 6.00- A: 0 0.0% All: 1070 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, 92 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1070 upper limits, 5094 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 110 constraints for 110 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 77 s, f = 471.656. Structure annealed in 78 s, f = 427.100. Structure annealed in 78 s, f = 421.799. Structure annealed in 78 s, f = 362.164. Structure annealed in 81 s, f = 395.180. Structure annealed in 78 s, f = 396.565. Structure annealed in 82 s, f = 372.109. Structure annealed in 80 s, f = 381.716. Structure annealed in 81 s, f = 490.958. Structure annealed in 77 s, f = 394.744. Structure annealed in 78 s, f = 343.562. Structure annealed in 82 s, f = 455.103. Structure annealed in 79 s, f = 427.093. Structure annealed in 86 s, f = 349.772. Structure annealed in 79 s, f = 396.066. Structure annealed in 76 s, f = 385.730. Structure annealed in 86 s, f = 464.711. Structure annealed in 82 s, f = 392.472. Structure annealed in 77 s, f = 400.443. Structure annealed in 81 s, f = 475.786. Structure annealed in 76 s, f = 289.992. Structure annealed in 83 s, f = 452.423. Structure annealed in 80 s, f = 425.001. Structure annealed in 84 s, f = 410.210. Structure annealed in 75 s, f = 437.553. Structure annealed in 80 s, f = 416.206. Structure annealed in 76 s, f = 451.256. Structure annealed in 78 s, f = 418.059. Structure annealed in 76 s, f = 468.101. Structure annealed in 81 s, f = 364.108. Structure annealed in 80 s, f = 376.946. Structure annealed in 77 s, f = 359.871. Structure annealed in 82 s, f = 484.693. Structure annealed in 81 s, f = 431.849. Structure annealed in 80 s, f = 320.184. Structure annealed in 93 s, f = 609.354. Structure annealed in 79 s, f = 440.993. Structure annealed in 82 s, f = 387.046. Structure annealed in 78 s, f = 369.155. Structure annealed in 83 s, f = 484.480. Structure annealed in 76 s, f = 450.679. Structure annealed in 77 s, f = 399.757. Structure annealed in 83 s, f = 603.620. Structure annealed in 81 s, f = 325.355. Structure annealed in 79 s, f = 398.214. Structure annealed in 81 s, f = 320.138. Structure annealed in 78 s, f = 370.495. Structure annealed in 78 s, f = 503.510. Structure annealed in 77 s, f = 353.165. Structure annealed in 81 s, f = 426.233. Structure annealed in 80 s, f = 449.504. Structure annealed in 80 s, f = 443.473. Structure annealed in 81 s, f = 378.892. Structure annealed in 80 s, f = 358.389. Structure annealed in 82 s, f = 403.933. Structure annealed in 81 s, f = 337.694. Structure annealed in 78 s, f = 334.203. Structure annealed in 78 s, f = 375.425. Structure annealed in 82 s, f = 436.944. Structure annealed in 79 s, f = 352.019. Structure annealed in 80 s, f = 442.401. Structure annealed in 78 s, f = 341.311. Structure annealed in 78 s, f = 467.279. Structure annealed in 80 s, f = 372.965. Structure annealed in 77 s, f = 354.593. Structure annealed in 80 s, f = 377.808. Structure annealed in 80 s, f = 377.694. Structure annealed in 80 s, f = 449.794. Structure annealed in 80 s, f = 422.271. Structure annealed in 81 s, f = 460.657. Structure annealed in 75 s, f = 396.499. Structure annealed in 82 s, f = 549.823. Structure annealed in 81 s, f = 362.708. Structure annealed in 81 s, f = 614.740. Structure annealed in 78 s, f = 495.486. Structure annealed in 79 s, f = 443.927. Structure annealed in 77 s, f = 356.700. Structure annealed in 76 s, f = 353.950. Structure annealed in 82 s, f = 519.964. Structure annealed in 83 s, f = 345.125. Structure annealed in 80 s, f = 367.199. Structure annealed in 79 s, f = 318.751. Structure annealed in 79 s, f = 400.917. Structure annealed in 78 s, f = 468.847. Structure annealed in 79 s, f = 450.713. Structure annealed in 80 s, f = 420.020. Structure annealed in 78 s, f = 351.526. Structure annealed in 82 s, f = 409.305. Structure annealed in 78 s, f = 352.388. Structure annealed in 80 s, f = 385.951. Structure annealed in 79 s, f = 413.470. Structure annealed in 83 s, f = 477.776. Structure annealed in 76 s, f = 369.680. Structure annealed in 79 s, f = 379.891. Structure annealed in 79 s, f = 444.906. Structure annealed in 77 s, f = 461.926. Structure annealed in 77 s, f = 411.297. Structure annealed in 77 s, f = 349.625. Structure annealed in 80 s, f = 358.162. Structure annealed in 77 s, f = 393.771. 100 structures finished in 4005 s (40 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 1 289.99 15 178.5 2.76 175 104.9 0.87 71 1441.3 55.53 2 318.75 24 210.6 3.11 214 122.1 0.89 55 1086.0 57.62 3 320.14 25 202.7 2.92 170 100.8 0.84 60 1276.4 63.21 4 320.18 26 198.8 3.35 196 110.8 0.93 66 1278.2 55.76 5 325.36 24 207.0 2.65 204 117.5 0.90 71 1305.5 53.54 6 334.20 24 203.4 2.67 216 117.9 0.85 59 1356.1 85.47 7 337.69 25 205.5 2.77 190 116.6 1.13 61 1381.6101.16 8 341.31 20 208.1 2.74 195 112.5 1.10 63 1516.0 74.44 9 343.49 25 203.3 3.83 184 112.1 0.88 67 1332.9 68.91 10 345.12 25 210.0 3.18 224 126.9 0.96 65 1528.2 73.42 11 349.62 18 211.1 2.86 200 117.2 0.91 65 1557.1 98.24 12 349.77 20 211.8 3.11 186 114.1 0.99 67 1560.1 79.85 13 351.53 22 211.0 3.07 241 128.9 1.05 69 1324.7 71.14 14 352.02 25 198.0 3.37 272 149.0 1.05 67 1272.5 54.40 15 352.39 28 198.9 2.73 247 140.7 1.15 65 1324.1 57.63 16 353.17 26 205.6 2.75 164 103.0 0.93 69 1703.8 64.91 17 353.95 18 191.4 2.65 221 120.9 0.98 71 1739.2 85.79 18 354.59 25 204.2 2.83 179 107.0 1.24 70 1436.4 76.72 19 356.70 28 231.3 2.77 245 133.6 0.78 64 1197.1 66.03 20 358.16 19 200.6 2.58 263 140.2 0.88 71 1586.3 81.56 Ave 340.41 23 204.6 2.93 209 119.8 0.96 66 1410.2 71.27 +/- 17.09 3 9.8 0.31 31 12.9 0.12 4 163.8 13.88 Min 289.99 15 178.5 2.58 164 100.8 0.78 55 1086.0 53.54 Max 358.16 28 231.3 3.83 272 149.0 1.24 71 1739.2101.16 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, 92 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, 1070 upper limits, 5094 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 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 : 145 without assignment possibility : 747 with one assignment possibility : 54 with multiple assignment possibilities : 951 with given assignment possibilities : 0 with unique volume contribution : 242 with multiple volume contributions : 763 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 928 with assignment : 969 with unique assignment : 340 with multiple assignment : 629 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 : 969 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 3.8 HB3 GLU- 18 5.7 QD2 LEU 23 3.0 HB3 PRO 31 2.6 QB ALA 33 4.0 HB3 LYS+ 55 3.9 HG2 GLU- 56 2.6 HG3 GLU- 56 3.0 HB VAL 62 3.8 QG2 VAL 62 5.3 HB3 LYS+ 63 2.9 QD1 ILE 68 2.5 HB3 SER 69 3.0 HA VAL 73 5.2 QD1 LEU 74 5.0 HG3 ARG+ 84 4.0 HB2 PRO 86 4.1 HB3 ASN 89 3.0 HG LEU 90 2.8 QG2 VAL 94 3.0 QG1 VAL 99 2.9 QD1 ILE 100 4.0 QG2 ILE 101 6.0 QD1 ILE 101 4.0 HB3 GLN 102 2.8 HB2 PRO 104 4.2 HD2 PRO 104 2.6 QG2 THR 106 2.9 HA GLU- 107 5.5 HG3 LYS+ 108 6.2 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 13 with multiple assignment possibilities : 65 with given assignment possibilities : 0 with unique volume contribution : 30 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 42 with multiple assignment : 43 with reference assignment : 27 with identical reference assignment : 24 with compatible reference assignment : 3 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 97 without assignment possibility : 366 with one assignment possibility : 45 with multiple assignment possibilities : 622 with given assignment possibilities : 0 with unique volume contribution : 244 with multiple volume contributions : 423 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 423 with assignment : 707 with unique assignment : 321 with multiple assignment : 386 with reference assignment : 611 with identical reference assignment : 299 with compatible reference assignment : 269 with incompatible reference assignment : 23 with additional reference assignment : 20 with additional assignment : 116 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HN SER 69 2.7 HN ASN 89 5.0 HA GLU- 107 5.4 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 3823 of 6363 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.08E+07 set for 1675 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 365 of 6363 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 1675 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2175 of 6363 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.34E+07 set for 1675 atoms. - candid: peaks unassign ** Assignment of 6363 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 3688 of 6065 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.24E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=1" 795 upper limits added, 1/305 at lower/upper bound, average 5.03 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 795 upper limits, 2549 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 45 5.7% 4.00-4.99 A: 266 33.5% 5.00-5.99 A: 481 60.5% 6.00- A: 0 0.0% All: 795 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 360 of 6065 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.28E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/7 at lower/upper bound, average 4.82 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 72 upper limits, 190 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.3% 4.00-4.99 A: 37 51.4% 5.00-5.99 A: 29 40.3% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 2017 of 6065 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.75E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=3" 581 upper limits added, 0/23 at lower/upper bound, average 4.42 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 581 upper limits, 1459 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 111 19.1% 4.00-4.99 A: 398 68.5% 5.00-5.99 A: 70 12.0% 6.00- A: 0 0.0% All: 581 100.0% - candid: distance delete 1459 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 795 upper limits, 2549 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 72 upper limits, 190 assignments. - candid: distance unique 32 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 581 upper limits, 1459 assignments. - candid: distance unique 75 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 251 of 1341 distance constraints, 1029 of 4056 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 251 constraints: 3 unchanged, 248 combined, 0 deleted. - candid: distance select "*, *" 1341 of 1341 distance constraints, 5058 of 5058 assignments selected. - candid: distance multiple 467 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 874 upper limits, 4164 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.2% 3.00-3.99 A: 125 14.3% 4.00-4.99 A: 518 59.3% 5.00-5.99 A: 229 26.2% 6.00- A: 0 0.0% All: 874 100.0% - 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, 92 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 874 upper limits, 4164 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 110 constraints for 110 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 60 s, f = 75.8461. Structure annealed in 59 s, f = 96.4499. Structure annealed in 63 s, f = 83.9989. Structure annealed in 58 s, f = 94.6488. Structure annealed in 58 s, f = 120.427. Structure annealed in 59 s, f = 83.2206. Structure annealed in 61 s, f = 102.337. Structure annealed in 60 s, f = 68.5849. Structure annealed in 61 s, f = 57.3000. Structure annealed in 61 s, f = 86.7754. Structure annealed in 57 s, f = 64.4245. Structure annealed in 58 s, f = 80.5415. Structure annealed in 60 s, f = 102.017. Structure annealed in 61 s, f = 64.4765. Structure annealed in 59 s, f = 99.9495. Structure annealed in 62 s, f = 69.9072. Structure annealed in 58 s, f = 75.5332. Structure annealed in 57 s, f = 52.3940. Structure annealed in 59 s, f = 61.8867. Structure annealed in 57 s, f = 73.6613. Structure annealed in 59 s, f = 78.2148. Structure annealed in 61 s, f = 86.2061. Structure annealed in 59 s, f = 61.4981. Structure annealed in 60 s, f = 111.476. Structure annealed in 60 s, f = 62.1953. Structure annealed in 59 s, f = 54.7485. Structure annealed in 58 s, f = 78.9678. Structure annealed in 58 s, f = 84.2179. Structure annealed in 60 s, f = 95.8297. Structure annealed in 60 s, f = 76.0556. Structure annealed in 58 s, f = 77.9219. Structure annealed in 60 s, f = 104.712. Structure annealed in 56 s, f = 77.5404. Structure annealed in 57 s, f = 63.2800. Structure annealed in 57 s, f = 80.9440. Structure annealed in 57 s, f = 68.8460. Structure annealed in 55 s, f = 58.2777. Structure annealed in 56 s, f = 115.659. Structure annealed in 56 s, f = 71.6002. Structure annealed in 55 s, f = 64.9221. Structure annealed in 57 s, f = 124.774. Structure annealed in 59 s, f = 83.7691. Structure annealed in 60 s, f = 91.2719. Structure annealed in 58 s, f = 199.301. Structure annealed in 58 s, f = 94.2672. Structure annealed in 58 s, f = 84.5857. Structure annealed in 58 s, f = 74.2170. Structure annealed in 60 s, f = 104.788. Structure annealed in 55 s, f = 145.682. Structure annealed in 58 s, f = 89.3743. Structure annealed in 58 s, f = 94.6451. Structure annealed in 60 s, f = 95.5753. Structure annealed in 58 s, f = 78.0095. Structure annealed in 57 s, f = 76.1412. Structure annealed in 56 s, f = 95.5713. Structure annealed in 59 s, f = 94.7615. Structure annealed in 59 s, f = 94.0153. Structure annealed in 58 s, f = 90.2668. Structure annealed in 59 s, f = 80.9299. Structure annealed in 58 s, f = 65.1806. Structure annealed in 60 s, f = 87.5687. Structure annealed in 59 s, f = 91.7254. Structure annealed in 59 s, f = 81.0624. Structure annealed in 55 s, f = 79.1010. Structure annealed in 57 s, f = 120.413. Structure annealed in 57 s, f = 121.829. Structure annealed in 59 s, f = 101.622. Structure annealed in 59 s, f = 115.097. Structure annealed in 59 s, f = 125.737. Structure annealed in 58 s, f = 61.8601. Structure annealed in 60 s, f = 76.8029. Structure annealed in 57 s, f = 88.3733. Structure annealed in 57 s, f = 64.5188. Structure annealed in 57 s, f = 75.6735. Structure annealed in 59 s, f = 93.3216. Structure annealed in 59 s, f = 115.543. Structure annealed in 58 s, f = 94.4227. Structure annealed in 57 s, f = 84.4364. Structure annealed in 59 s, f = 66.5147. Structure annealed in 59 s, f = 74.9888. Structure annealed in 57 s, f = 88.3379. Structure annealed in 57 s, f = 83.6608. Structure annealed in 59 s, f = 82.7712. Structure annealed in 58 s, f = 80.6973. Structure annealed in 59 s, f = 103.917. Structure annealed in 58 s, f = 96.5948. Structure annealed in 57 s, f = 67.6495. Structure annealed in 58 s, f = 98.3994. Structure annealed in 57 s, f = 68.9001. Structure annealed in 57 s, f = 82.7145. Structure annealed in 58 s, f = 78.9364. Structure annealed in 57 s, f = 115.371. Structure annealed in 57 s, f = 78.4493. Structure annealed in 57 s, f = 118.719. Structure annealed in 58 s, f = 138.909. Structure annealed in 58 s, f = 68.9396. Structure annealed in 57 s, f = 57.0227. Structure annealed in 57 s, f = 84.6498. Structure annealed in 57 s, f = 66.2675. Structure annealed in 57 s, f = 56.7020. 100 structures finished in 2854 s (28 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 52.39 7 52.4 1.24 32 29.9 0.42 47 679.7 37.84 2 54.75 8 57.1 1.76 40 37.7 0.53 43 529.5 31.46 3 56.70 9 52.1 1.35 33 37.6 0.44 44 652.8 35.94 4 57.02 8 52.5 1.48 36 36.1 0.53 57 782.6 29.11 5 57.21 5 48.1 1.11 38 34.5 0.44 36 692.8 50.95 6 58.28 10 49.6 1.76 45 38.7 0.51 39 588.1 46.79 7 61.50 7 54.0 1.41 51 41.9 0.66 47 697.2 45.04 8 61.86 7 58.4 1.66 48 41.9 0.50 44 626.1 25.48 9 61.89 8 57.5 1.59 31 32.3 0.64 42 658.5 48.05 10 62.20 10 61.7 1.72 40 40.3 0.54 41 573.7 47.34 11 63.28 10 59.2 1.79 44 40.3 0.47 34 544.8 55.25 12 64.42 10 57.6 1.41 34 36.7 0.39 49 742.0 39.23 13 64.48 9 57.7 1.22 47 41.0 0.42 45 667.2 45.60 14 64.52 11 62.1 1.56 57 43.5 0.49 43 603.3 38.57 15 64.92 6 57.5 1.40 50 41.4 0.47 49 744.8 49.26 16 65.18 10 63.5 1.40 50 41.8 0.54 42 609.6 33.36 17 66.27 8 54.7 1.73 53 46.8 0.48 49 732.9 54.36 18 66.51 6 60.8 1.20 55 47.2 0.53 49 651.3 34.92 19 67.65 6 50.3 1.59 40 34.7 0.47 52 933.4 53.64 20 68.58 15 63.6 1.35 56 45.2 0.58 42 592.6 40.17 Ave 61.98 9 56.5 1.49 44 39.5 0.50 45 665.1 42.12 +/- 4.40 2 4.5 0.20 8 4.5 0.07 5 91.1 8.54 Min 52.39 5 48.1 1.11 31 29.9 0.39 34 529.5 25.48 Max 68.58 15 63.6 1.79 57 47.2 0.66 57 933.4 55.25 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, 92 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, 874 upper limits, 4164 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 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 : 145 without assignment possibility : 747 with one assignment possibility : 54 with multiple assignment possibilities : 951 with given assignment possibilities : 0 with unique volume contribution : 430 with multiple volume contributions : 575 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 946 with assignment : 951 with unique assignment : 521 with multiple assignment : 430 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 : 951 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 3.3 HA GLU- 18 3.6 HB3 GLU- 18 5.5 QD2 LEU 23 4.0 QD1 ILE 29 2.6 HA PRO 31 2.9 QB ALA 33 4.0 HB2 ASP- 36 2.8 HG3 GLU- 45 2.7 QG2 ILE 48 2.5 HB3 LYS+ 55 4.4 HD3 LYS+ 55 2.8 HG3 GLU- 56 3.0 HB VAL 62 3.1 QG2 VAL 62 5.3 HB3 LYS+ 63 2.7 HN LYS+ 66 3.6 HB3 SER 69 3.0 QB ALA 70 2.6 HA VAL 73 3.5 QD1 LEU 74 5.0 HG3 GLU- 75 3.7 HB3 SER 77 5.2 HG3 ARG+ 84 5.8 HB2 PRO 86 3.8 HB3 ASN 89 4.0 HG LEU 90 5.1 QD1 LEU 90 3.7 QG2 VAL 94 4.0 QG2 THR 96 2.7 HA MET 97 2.6 QG1 VAL 99 2.9 QD1 ILE 100 5.0 QG2 ILE 101 7.0 QD1 ILE 101 5.9 HB3 GLN 102 3.0 HA PRO 104 3.0 HB2 PRO 104 4.4 HA THR 106 2.6 QG2 THR 106 3.0 HA GLU- 107 5.3 HG3 LYS+ 108 6.5 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 13 with multiple assignment possibilities : 65 with given assignment possibilities : 0 with unique volume contribution : 43 with multiple volume contributions : 35 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 55 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 97 without assignment possibility : 366 with one assignment possibility : 45 with multiple assignment possibilities : 622 with given assignment possibilities : 0 with unique volume contribution : 386 with multiple volume contributions : 281 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 432 with assignment : 698 with unique assignment : 459 with multiple assignment : 239 with reference assignment : 611 with identical reference assignment : 413 with compatible reference assignment : 154 with incompatible reference assignment : 21 with additional reference assignment : 23 with additional assignment : 110 Atoms with eliminated volume contribution > 2.5: HN SER 77 3.1 HN ASN 89 4.0 HA GLU- 107 4.8 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2719 of 4558 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.52E+07 set for 1675 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 297 of 4558 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.29E+07 set for 1675 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1542 of 4558 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.86E+07 set for 1675 atoms. - candid: peaks unassign ** Assignment of 4558 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2609 of 4368 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.13E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=1" 761 upper limits added, 2/197 at lower/upper bound, average 4.90 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 761 upper limits, 1436 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 59 7.8% 4.00-4.99 A: 306 40.2% 5.00-5.99 A: 392 51.5% 6.00- A: 0 0.0% All: 761 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 293 of 4368 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/13 at lower/upper bound, average 4.94 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 121 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 4 5.7% 4.00-4.99 A: 29 41.4% 5.00-5.99 A: 37 52.9% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1466 of 4368 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.82E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=3" 567 upper limits added, 0/25 at lower/upper bound, average 4.44 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 567 upper limits, 894 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 97 17.1% 4.00-4.99 A: 390 68.8% 5.00-5.99 A: 78 13.8% 6.00- A: 0 0.0% All: 567 100.0% - candid: distance delete 894 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 761 upper limits, 1436 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 121 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 567 upper limits, 894 assignments. - candid: distance unique 127 duplicate distance constraints deleted. - candid: distance multiple 414 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 794 upper limits, 1659 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 88 11.1% 4.00-4.99 A: 381 48.0% 5.00-5.99 A: 322 40.6% 6.00- A: 0 0.0% All: 794 100.0% - 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, 92 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 794 upper limits, 1659 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 110 constraints for 110 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 181.634. Structure annealed in 43 s, f = 139.982. Structure annealed in 41 s, f = 187.949. Structure annealed in 41 s, f = 167.891. Structure annealed in 41 s, f = 137.663. Structure annealed in 40 s, f = 151.336. Structure annealed in 42 s, f = 151.348. Structure annealed in 40 s, f = 158.240. Structure annealed in 43 s, f = 128.453. Structure annealed in 43 s, f = 243.602. Structure annealed in 41 s, f = 134.528. Structure annealed in 40 s, f = 126.785. Structure annealed in 40 s, f = 116.655. Structure annealed in 40 s, f = 139.171. Structure annealed in 41 s, f = 142.660. Structure annealed in 42 s, f = 198.910. Structure annealed in 41 s, f = 147.888. Structure annealed in 40 s, f = 132.957. Structure annealed in 41 s, f = 122.726. Structure annealed in 44 s, f = 137.434. Structure annealed in 40 s, f = 155.416. Structure annealed in 41 s, f = 135.166. Structure annealed in 41 s, f = 153.418. Structure annealed in 40 s, f = 162.136. Structure annealed in 41 s, f = 174.706. Structure annealed in 41 s, f = 187.724. Structure annealed in 41 s, f = 168.499. Structure annealed in 40 s, f = 154.048. Structure annealed in 41 s, f = 149.654. Structure annealed in 41 s, f = 109.726. Structure annealed in 41 s, f = 142.196. Structure annealed in 44 s, f = 200.971. Structure annealed in 41 s, f = 231.363. Structure annealed in 40 s, f = 142.925. Structure annealed in 40 s, f = 156.685. Structure annealed in 41 s, f = 161.254. Structure annealed in 40 s, f = 154.986. Structure annealed in 42 s, f = 127.974. Structure annealed in 43 s, f = 133.265. Structure annealed in 41 s, f = 124.712. Structure annealed in 42 s, f = 129.030. Structure annealed in 41 s, f = 133.017. Structure annealed in 40 s, f = 148.175. Structure annealed in 42 s, f = 177.236. Structure annealed in 41 s, f = 139.197. Structure annealed in 41 s, f = 112.677. Structure annealed in 41 s, f = 148.863. Structure annealed in 39 s, f = 186.476. Structure annealed in 42 s, f = 176.659. Structure annealed in 43 s, f = 177.560. Structure annealed in 42 s, f = 172.003. Structure annealed in 40 s, f = 132.374. Structure annealed in 40 s, f = 166.519. Structure annealed in 41 s, f = 165.586. Structure annealed in 40 s, f = 153.612. Structure annealed in 42 s, f = 210.994. Structure annealed in 41 s, f = 122.181. Structure annealed in 40 s, f = 200.127. Structure annealed in 41 s, f = 137.955. Structure annealed in 41 s, f = 185.306. Structure annealed in 40 s, f = 144.756. Structure annealed in 40 s, f = 147.119. Structure annealed in 40 s, f = 212.304. Structure annealed in 42 s, f = 175.105. Structure annealed in 43 s, f = 152.539. Structure annealed in 41 s, f = 132.202. Structure annealed in 41 s, f = 182.001. Structure annealed in 41 s, f = 152.468. Structure annealed in 41 s, f = 193.509. Structure annealed in 42 s, f = 176.535. Structure annealed in 41 s, f = 157.236. Structure annealed in 41 s, f = 157.690. Structure annealed in 41 s, f = 116.878. Structure annealed in 41 s, f = 144.801. Structure annealed in 42 s, f = 137.237. Structure annealed in 41 s, f = 165.158. Structure annealed in 41 s, f = 111.974. Structure annealed in 42 s, f = 163.375. Structure annealed in 42 s, f = 195.581. Structure annealed in 40 s, f = 137.287. Structure annealed in 41 s, f = 156.592. Structure annealed in 40 s, f = 116.425. Structure annealed in 42 s, f = 174.669. Structure annealed in 40 s, f = 163.172. Structure annealed in 40 s, f = 232.662. Structure annealed in 41 s, f = 191.361. Structure annealed in 40 s, f = 112.751. Structure annealed in 40 s, f = 204.255. Structure annealed in 40 s, f = 144.874. Structure annealed in 39 s, f = 162.816. Structure annealed in 40 s, f = 265.083. Structure annealed in 41 s, f = 137.173. Structure annealed in 41 s, f = 160.400. Structure annealed in 41 s, f = 152.000. Structure annealed in 42 s, f = 177.171. Structure annealed in 42 s, f = 190.724. Structure annealed in 41 s, f = 159.958. Structure annealed in 42 s, f = 184.184. Structure annealed in 41 s, f = 161.180. Structure annealed in 41 s, f = 146.408. 100 structures finished in 1996 s (19 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 109.73 52 80.7 1.42 90 61.7 0.81 47 901.8 47.35 2 111.97 46 81.0 1.61 74 55.4 0.60 62 1039.2 42.45 3 112.68 47 79.7 2.40 106 62.7 0.76 47 788.3 40.92 4 112.75 56 85.3 1.96 90 62.1 0.63 53 779.3 37.24 5 116.43 57 82.8 1.81 104 68.1 0.76 51 805.0 32.75 6 116.65 52 83.3 2.14 92 66.5 0.63 49 747.1 38.16 7 116.88 57 89.5 1.75 103 66.6 0.81 45 700.6 34.47 8 122.18 59 84.8 2.55 102 70.4 0.61 59 856.6 37.09 9 122.73 53 85.0 2.98 82 54.3 0.91 50 829.7 39.97 10 124.71 47 86.1 2.49 84 59.7 0.64 50 864.0 44.61 11 126.78 60 86.5 1.77 115 74.9 0.65 60 966.4 37.26 12 127.97 69 91.6 1.60 100 66.4 0.72 55 895.7 42.52 13 128.45 55 86.7 2.62 106 71.1 0.54 58 906.3 44.19 14 129.03 54 90.0 1.84 125 72.6 0.62 60 868.1 40.35 15 132.20 59 89.4 1.95 105 70.1 0.64 56 843.4 42.23 16 132.37 50 82.3 2.11 106 68.7 0.79 54 972.6 73.39 17 132.96 48 87.6 1.97 116 74.3 0.90 44 842.2 43.67 18 133.02 66 96.8 2.06 104 69.7 0.65 44 761.4 43.84 19 133.26 62 91.9 1.72 137 83.7 0.70 47 726.4 41.89 20 134.53 57 87.1 2.09 105 67.3 0.91 54 960.7 39.04 Ave 123.86 55 86.4 2.04 102 67.3 0.71 52 852.7 42.17 +/- 8.17 6 4.2 0.39 14 6.7 0.11 6 87.3 7.98 Min 109.73 46 79.7 1.42 74 54.3 0.54 44 700.6 32.75 Max 134.53 69 96.8 2.98 137 83.7 0.91 62 1039.2 73.39 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, 92 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, 794 upper limits, 1659 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 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 : 145 without assignment possibility : 747 with one assignment possibility : 54 with multiple assignment possibilities : 951 with given assignment possibilities : 0 with unique volume contribution : 453 with multiple volume contributions : 552 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 948 with assignment : 949 with unique assignment : 530 with multiple assignment : 419 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 : 949 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 3.3 QD2 LEU 17 3.0 HA GLU- 18 3.0 HB3 GLU- 18 3.6 HE3 LYS+ 20 2.5 QD2 LEU 23 4.0 QB ALA 33 4.3 HA LYS+ 44 2.7 HB3 LYS+ 55 4.5 HD3 LYS+ 55 3.4 HG3 GLU- 56 3.0 HB VAL 62 3.4 QG2 VAL 62 5.1 HN LYS+ 66 3.0 QD1 ILE 68 3.5 HB3 SER 69 3.0 QB ALA 70 3.1 HA VAL 73 3.7 QD1 LEU 74 5.0 HG3 GLU- 75 2.8 HB3 SER 77 6.2 HB VAL 80 3.0 HG3 ARG+ 84 5.6 HB2 PRO 86 4.3 HB3 ASN 89 4.0 HG LEU 90 4.2 QD1 LEU 90 3.9 QG2 VAL 94 3.0 HA MET 97 3.3 QG1 VAL 99 3.0 QD1 ILE 100 6.0 QG2 ILE 101 8.6 QD1 ILE 101 4.8 HB3 GLN 102 3.0 HA PRO 104 3.0 HB2 PRO 104 4.5 QG2 THR 106 3.0 HA GLU- 107 5.6 HG3 LYS+ 108 6.2 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 13 with multiple assignment possibilities : 65 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 33 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 57 with multiple assignment : 28 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 97 without assignment possibility : 366 with one assignment possibility : 45 with multiple assignment possibilities : 622 with given assignment possibilities : 0 with unique volume contribution : 398 with multiple volume contributions : 269 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 435 with assignment : 695 with unique assignment : 468 with multiple assignment : 227 with reference assignment : 611 with identical reference assignment : 410 with compatible reference assignment : 155 with incompatible reference assignment : 24 with additional reference assignment : 22 with additional assignment : 106 Atoms with eliminated volume contribution > 2.5: HN GLU- 45 2.8 HB3 GLU- 50 3.5 HN SER 69 3.0 HN SER 77 2.9 HN ASN 89 4.0 HA GLU- 107 4.7 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2602 of 4349 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.83E+07 set for 1675 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 286 of 4349 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.86E+07 set for 1675 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1461 of 4349 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.50E+07 set for 1675 atoms. - candid: peaks unassign ** Assignment of 4349 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2491 of 4166 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.72E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=1" 746 upper limits added, 1/104 at lower/upper bound, average 4.65 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 746 upper limits, 1303 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 130 17.4% 4.00-4.99 A: 365 48.9% 5.00-5.99 A: 246 33.0% 6.00- A: 0 0.0% All: 746 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 281 of 4166 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.24E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=2" 66 upper limits added, 0/0 at lower/upper bound, average 4.37 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 66 upper limits, 105 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 15 22.7% 4.00-4.99 A: 45 68.2% 5.00-5.99 A: 6 9.1% 6.00- A: 0 0.0% All: 66 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1394 of 4166 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.65E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=3" 549 upper limits added, 0/19 at lower/upper bound, average 4.37 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 549 upper limits, 804 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 120 21.9% 4.00-4.99 A: 374 68.1% 5.00-5.99 A: 53 9.7% 6.00- A: 0 0.0% All: 549 100.0% - candid: distance delete 804 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 746 upper limits, 1303 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 66 upper limits, 105 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 549 upper limits, 804 assignments. - candid: distance unique 126 duplicate distance constraints deleted. - candid: distance multiple 395 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 775 upper limits, 1425 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 141 18.2% 4.00-4.99 A: 434 56.0% 5.00-5.99 A: 196 25.3% 6.00- A: 0 0.0% All: 775 100.0% - 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, 92 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 775 upper limits, 1425 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 110 constraints for 110 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 38 s, f = 105.950. Structure annealed in 39 s, f = 107.823. Structure annealed in 39 s, f = 104.048. Structure annealed in 38 s, f = 83.3172. Structure annealed in 38 s, f = 118.786. Structure annealed in 40 s, f = 286.687. Structure annealed in 39 s, f = 130.857. Structure annealed in 39 s, f = 108.714. Structure annealed in 39 s, f = 123.507. Structure annealed in 40 s, f = 91.3980. Structure annealed in 40 s, f = 87.0953. Structure annealed in 38 s, f = 94.5517. Structure annealed in 38 s, f = 125.204. Structure annealed in 39 s, f = 95.3715. Structure annealed in 39 s, f = 124.395. Structure annealed in 39 s, f = 110.075. Structure annealed in 37 s, f = 108.313. Structure annealed in 38 s, f = 100.030. Structure annealed in 39 s, f = 117.357. Structure annealed in 39 s, f = 95.1225. Structure annealed in 39 s, f = 157.802. Structure annealed in 39 s, f = 145.057. Structure annealed in 39 s, f = 129.868. Structure annealed in 40 s, f = 116.417. Structure annealed in 40 s, f = 101.859. Structure annealed in 39 s, f = 99.5710. Structure annealed in 40 s, f = 121.199. Structure annealed in 38 s, f = 95.7804. Structure annealed in 39 s, f = 130.014. Structure annealed in 39 s, f = 138.117. Structure annealed in 39 s, f = 127.558. Structure annealed in 38 s, f = 114.848. Structure annealed in 39 s, f = 135.687. Structure annealed in 39 s, f = 154.171. Structure annealed in 39 s, f = 105.515. Structure annealed in 39 s, f = 117.074. Structure annealed in 37 s, f = 129.495. Structure annealed in 39 s, f = 127.305. Structure annealed in 39 s, f = 134.924. Structure annealed in 39 s, f = 143.683. Structure annealed in 38 s, f = 113.205. Structure annealed in 39 s, f = 115.510. Structure annealed in 39 s, f = 111.075. Structure annealed in 39 s, f = 103.305. Structure annealed in 38 s, f = 125.266. Structure annealed in 39 s, f = 124.282. Structure annealed in 40 s, f = 111.152. Structure annealed in 39 s, f = 146.650. Structure annealed in 38 s, f = 73.6059. Structure annealed in 39 s, f = 100.980. Structure annealed in 38 s, f = 129.020. Structure annealed in 37 s, f = 104.355. Structure annealed in 39 s, f = 128.062. Structure annealed in 37 s, f = 88.7170. Structure annealed in 37 s, f = 125.351. Structure annealed in 39 s, f = 97.7938. Structure annealed in 40 s, f = 156.443. Structure annealed in 39 s, f = 99.5351. Structure annealed in 39 s, f = 133.452. Structure annealed in 38 s, f = 106.539. Structure annealed in 38 s, f = 71.7074. Structure annealed in 38 s, f = 124.308. Structure annealed in 39 s, f = 105.116. Structure annealed in 38 s, f = 114.761. Structure annealed in 38 s, f = 102.627. Structure annealed in 38 s, f = 87.9672. Structure annealed in 40 s, f = 122.616. Structure annealed in 39 s, f = 70.1655. Structure annealed in 40 s, f = 125.275. Structure annealed in 40 s, f = 95.3976. Structure annealed in 38 s, f = 98.2672. Structure annealed in 39 s, f = 108.949. Structure annealed in 39 s, f = 93.7404. Structure annealed in 39 s, f = 118.384. Structure annealed in 39 s, f = 96.2627. Structure annealed in 39 s, f = 120.756. Structure annealed in 38 s, f = 78.6611. Structure annealed in 39 s, f = 114.210. Structure annealed in 40 s, f = 142.083. Structure annealed in 39 s, f = 119.783. Structure annealed in 39 s, f = 125.058. Structure annealed in 38 s, f = 113.310. Structure annealed in 38 s, f = 102.248. Structure annealed in 39 s, f = 135.978. Structure annealed in 39 s, f = 106.453. Structure annealed in 38 s, f = 93.5519. Structure annealed in 39 s, f = 120.949. Structure annealed in 38 s, f = 102.822. Structure annealed in 39 s, f = 107.317. Structure annealed in 38 s, f = 106.056. Structure annealed in 39 s, f = 106.900. Structure annealed in 39 s, f = 126.631. Structure annealed in 38 s, f = 75.4548. Structure annealed in 39 s, f = 103.899. Structure annealed in 39 s, f = 132.456. Structure annealed in 39 s, f = 93.6428. Structure annealed in 39 s, f = 132.455. Structure annealed in 38 s, f = 101.710. Structure annealed in 38 s, f = 123.485. Structure annealed in 38 s, f = 100.707. 100 structures finished in 1940 s (19 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 70.17 74 60.4 1.66 64 45.4 0.57 49 667.8 27.16 2 71.71 77 63.5 1.78 62 42.6 0.49 40 562.4 31.28 3 73.61 83 65.6 1.53 58 48.3 0.57 41 592.5 28.37 4 75.45 93 64.7 1.84 68 51.2 0.67 38 633.3 35.77 5 78.66 74 59.9 2.24 62 48.7 0.66 42 709.0 35.70 6 83.32 84 66.6 1.58 85 60.8 0.62 52 711.3 26.64 7 87.10 94 72.0 1.32 87 58.5 0.55 43 649.7 47.16 8 87.97 87 68.0 2.09 85 61.0 0.60 45 624.5 27.96 9 88.72 100 73.0 2.27 78 54.9 0.64 45 629.8 27.38 10 91.40 85 68.8 2.34 85 58.4 0.54 48 662.3 37.32 11 93.55 89 69.5 1.98 83 56.9 0.65 50 742.9 43.35 12 93.64 97 76.4 1.96 91 65.3 0.65 32 502.5 23.46 13 93.74 94 69.1 1.86 103 63.4 0.81 49 706.8 41.37 14 94.55 91 70.3 1.59 81 59.8 0.80 43 742.5 43.57 15 95.12 92 70.7 1.45 78 53.2 0.52 55 893.2 49.01 16 95.37 88 69.4 1.78 85 60.0 0.67 55 772.9 46.58 17 95.40 101 77.0 1.98 87 56.3 0.89 39 559.6 24.37 18 95.78 88 67.4 1.61 84 59.9 0.67 61 904.3 51.83 19 96.26 74 62.9 1.78 88 59.3 0.64 50 839.9 47.52 20 97.79 95 70.1 1.73 83 52.8 0.67 49 827.6 53.98 Ave 87.97 88 68.3 1.82 80 55.8 0.64 46 696.7 37.49 +/- 8.93 8 4.5 0.27 11 5.9 0.10 7 108.0 9.72 Min 70.17 74 59.9 1.32 58 42.6 0.49 32 502.5 23.46 Max 97.79 101 77.0 2.34 103 65.3 0.89 61 904.3 53.98 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, 92 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, 775 upper limits, 1425 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 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 : 145 without assignment possibility : 747 with one assignment possibility : 54 with multiple assignment possibilities : 951 with given assignment possibilities : 0 with unique volume contribution : 538 with multiple volume contributions : 467 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 948 with assignment : 949 with unique assignment : 589 with multiple assignment : 360 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 : 949 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 3.5 QD2 LEU 17 3.0 HA GLU- 18 3.3 HB3 GLU- 18 4.2 HE3 LYS+ 20 2.7 QD2 LEU 23 4.0 HG2 LYS+ 32 2.6 QB ALA 33 4.1 HB3 PRO 35 2.6 HA LYS+ 44 2.6 HB3 LYS+ 55 2.6 HD3 LYS+ 55 3.4 HB VAL 62 3.2 QG2 VAL 62 4.9 HB3 LYS+ 63 2.6 QD1 ILE 68 3.6 HB3 SER 69 3.0 QB ALA 70 3.2 HA VAL 73 4.4 QD1 LEU 74 5.0 HB3 SER 77 5.9 HG3 ARG+ 84 5.8 HB2 PRO 86 4.8 HB3 ASN 89 4.0 HG LEU 90 4.3 QD1 LEU 90 3.4 QG2 VAL 94 3.0 HA MET 97 4.1 QG1 VAL 99 2.9 QD1 ILE 100 5.9 QG2 ILE 101 8.7 QD1 ILE 101 5.0 HB3 GLN 102 3.1 HB2 PRO 104 4.0 QG2 THR 106 3.0 HA GLU- 107 4.7 HG3 LYS+ 108 6.2 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 13 with multiple assignment possibilities : 65 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 33 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 57 with multiple assignment : 27 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 97 without assignment possibility : 366 with one assignment possibility : 45 with multiple assignment possibilities : 622 with given assignment possibilities : 0 with unique volume contribution : 436 with multiple volume contributions : 231 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 439 with assignment : 691 with unique assignment : 503 with multiple assignment : 188 with reference assignment : 611 with identical reference assignment : 432 with compatible reference assignment : 131 with incompatible reference assignment : 22 with additional reference assignment : 26 with additional assignment : 106 Atoms with eliminated volume contribution > 2.5: HN GLU- 45 2.7 HB3 GLU- 50 3.8 HN SER 69 3.0 HN GLU- 75 4.0 HN SER 77 2.7 HN ASN 89 4.0 HA MET 97 2.5 HN ILE 100 3.0 HA GLU- 107 4.5 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2435 of 4096 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.56E+07 set for 1675 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 286 of 4096 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.99E+07 set for 1675 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1375 of 4096 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.48E+07 set for 1675 atoms. - candid: peaks unassign ** Assignment of 4096 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2344 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.57E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=1" 727 upper limits added, 1/85 at lower/upper bound, average 4.61 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 727 upper limits, 1137 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 132 18.2% 4.00-4.99 A: 375 51.6% 5.00-5.99 A: 214 29.4% 6.00- A: 0 0.0% All: 727 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 275 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.92E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=2" 66 upper limits added, 0/1 at lower/upper bound, average 4.69 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 66 upper limits, 99 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 12.1% 4.00-4.99 A: 36 54.5% 5.00-5.99 A: 22 33.3% 6.00- A: 0 0.0% All: 66 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1320 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.02E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=3" 545 upper limits added, 0/27 at lower/upper bound, average 4.51 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 545 upper limits, 726 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 76 13.9% 4.00-4.99 A: 368 67.5% 5.00-5.99 A: 99 18.2% 6.00- A: 0 0.0% All: 545 100.0% - candid: distance delete 726 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 727 upper limits, 1137 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 66 upper limits, 99 assignments. - candid: distance unique 63 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 545 upper limits, 726 assignments. - candid: distance unique 143 duplicate distance constraints deleted. - candid: distance multiple 407 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 725 upper limits, 1189 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 99 13.7% 4.00-4.99 A: 406 56.0% 5.00-5.99 A: 216 29.8% 6.00- A: 0 0.0% All: 725 100.0% - 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, 92 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 725 upper limits, 1189 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 110 constraints for 110 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 36 s, f = 57.5551. Structure annealed in 36 s, f = 77.0778. Structure annealed in 37 s, f = 87.6510. Structure annealed in 35 s, f = 53.4688. Structure annealed in 37 s, f = 77.2068. Structure annealed in 36 s, f = 75.8264. Structure annealed in 36 s, f = 60.0440. Structure annealed in 37 s, f = 74.6474. Structure annealed in 37 s, f = 83.1877. Structure annealed in 34 s, f = 94.2980. Structure annealed in 36 s, f = 67.7693. Structure annealed in 36 s, f = 69.4237. Structure annealed in 36 s, f = 145.387. Structure annealed in 36 s, f = 61.6626. Structure annealed in 36 s, f = 101.119. Structure annealed in 37 s, f = 52.9355. Structure annealed in 35 s, f = 99.8554. Structure annealed in 35 s, f = 56.5509. Structure annealed in 36 s, f = 93.3596. Structure annealed in 36 s, f = 101.504. Structure annealed in 36 s, f = 96.8847. Structure annealed in 35 s, f = 90.4598. Structure annealed in 35 s, f = 63.3351. Structure annealed in 35 s, f = 54.4217. Structure annealed in 36 s, f = 95.5409. Structure annealed in 36 s, f = 117.983. Structure annealed in 36 s, f = 60.7660. Structure annealed in 35 s, f = 59.9378. Structure annealed in 36 s, f = 125.048. Structure annealed in 36 s, f = 70.4897. Structure annealed in 35 s, f = 114.216. Structure annealed in 36 s, f = 66.7229. Structure annealed in 37 s, f = 154.697. Structure annealed in 37 s, f = 83.3080. Structure annealed in 36 s, f = 95.0972. Structure annealed in 35 s, f = 88.6938. Structure annealed in 36 s, f = 77.5987. Structure annealed in 36 s, f = 82.2205. Structure annealed in 36 s, f = 72.4371. Structure annealed in 37 s, f = 84.4458. Structure annealed in 35 s, f = 91.0234. Structure annealed in 36 s, f = 86.3363. Structure annealed in 35 s, f = 93.0027. Structure annealed in 38 s, f = 97.0254. Structure annealed in 36 s, f = 108.704. Structure annealed in 38 s, f = 57.2326. Structure annealed in 36 s, f = 61.7528. Structure annealed in 36 s, f = 88.4137. Structure annealed in 37 s, f = 95.3244. Structure annealed in 34 s, f = 62.9861. Structure annealed in 37 s, f = 155.125. Structure annealed in 37 s, f = 85.2187. Structure annealed in 37 s, f = 70.3406. Structure annealed in 36 s, f = 72.7148. Structure annealed in 36 s, f = 81.0019. Structure annealed in 36 s, f = 86.1335. Structure annealed in 36 s, f = 84.5276. Structure annealed in 35 s, f = 78.6337. Structure annealed in 37 s, f = 68.8390. Structure annealed in 36 s, f = 97.7663. Structure annealed in 36 s, f = 81.0407. Structure annealed in 37 s, f = 101.349. Structure annealed in 36 s, f = 80.2800. Structure annealed in 36 s, f = 67.7703. Structure annealed in 36 s, f = 69.1835. Structure annealed in 37 s, f = 86.5479. Structure annealed in 36 s, f = 119.916. Structure annealed in 37 s, f = 131.091. Structure annealed in 37 s, f = 91.0792. Structure annealed in 38 s, f = 88.4525. Structure annealed in 36 s, f = 70.1720. Structure annealed in 36 s, f = 100.199. Structure annealed in 35 s, f = 94.2464. Structure annealed in 36 s, f = 50.4608. Structure annealed in 36 s, f = 66.7004. Structure annealed in 37 s, f = 122.726. Structure annealed in 36 s, f = 74.6023. Structure annealed in 37 s, f = 108.837. Structure annealed in 37 s, f = 70.8842. Structure annealed in 36 s, f = 67.9067. Structure annealed in 37 s, f = 71.9442. Structure annealed in 35 s, f = 70.1509. Structure annealed in 35 s, f = 56.8312. Structure annealed in 36 s, f = 77.9164. Structure annealed in 36 s, f = 88.6132. Structure annealed in 36 s, f = 60.5051. Structure annealed in 36 s, f = 91.3824. Structure annealed in 36 s, f = 105.258. Structure annealed in 38 s, f = 74.5342. Structure annealed in 36 s, f = 51.0775. Structure annealed in 37 s, f = 93.1783. Structure annealed in 35 s, f = 86.8946. Structure annealed in 36 s, f = 79.3761. Structure annealed in 35 s, f = 78.3011. Structure annealed in 36 s, f = 63.3261. Structure annealed in 36 s, f = 79.4983. Structure annealed in 35 s, f = 86.3415. Structure annealed in 36 s, f = 84.7139. Structure annealed in 35 s, f = 47.3510. Structure annealed in 37 s, f = 110.655. 100 structures finished in 1761 s (17 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 47.35 116 49.0 1.54 38 35.1 0.43 41 534.1 27.19 2 50.46 112 45.1 1.61 47 37.1 0.52 41 554.1 29.47 3 51.08 104 45.6 1.25 54 38.1 0.78 47 604.0 22.38 4 52.94 108 48.0 1.48 46 38.6 0.46 49 585.0 22.49 5 53.47 102 45.5 1.49 52 38.9 0.58 40 594.5 42.47 6 54.42 108 46.4 1.38 30 31.1 0.55 52 724.0 33.76 7 56.55 105 47.7 1.53 48 38.3 0.65 41 553.4 31.14 8 56.83 113 47.8 1.13 67 45.9 0.52 49 657.1 29.64 9 57.23 120 51.6 1.82 53 42.0 0.58 32 495.8 30.81 10 57.56 115 50.8 1.65 51 41.6 0.79 43 564.8 25.61 11 59.94 113 52.3 2.10 54 43.5 0.65 34 462.1 36.12 12 60.04 105 45.3 1.29 42 37.2 0.48 44 714.1 61.24 13 60.50 103 45.4 1.84 52 41.9 0.53 43 682.4 45.56 14 60.77 111 49.4 1.42 53 42.5 0.73 47 623.7 35.18 15 61.66 116 52.1 1.51 45 39.6 0.47 42 676.2 40.86 16 61.75 124 54.5 1.45 61 45.7 0.66 33 516.0 27.66 17 62.99 106 47.6 1.59 38 37.3 0.56 44 677.4 47.07 18 63.33 118 51.5 1.80 45 37.4 0.64 40 663.8 42.25 19 63.34 111 52.4 2.01 38 38.2 0.53 38 610.2 32.26 20 66.70 115 53.3 1.76 59 45.9 0.62 46 663.4 26.65 Ave 57.95 111 49.1 1.58 49 39.8 0.59 42 607.8 34.49 +/- 4.94 6 3.0 0.24 9 3.7 0.10 5 72.4 9.42 Min 47.35 102 45.1 1.13 30 31.1 0.43 32 462.1 22.38 Max 66.70 124 54.5 2.10 67 45.9 0.79 52 724.0 61.24 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 92 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, 725 upper limits, 1189 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 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 : 145 without assignment possibility : 747 with one assignment possibility : 54 with multiple assignment possibilities : 951 with given assignment possibilities : 0 with unique volume contribution : 593 with multiple volume contributions : 412 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 958 with assignment : 939 with unique assignment : 624 with multiple assignment : 315 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 939 Atoms with eliminated volume contribution > 2.5: QD2 LEU 17 3.0 HA GLU- 18 4.2 HB3 GLU- 18 4.5 HE3 LYS+ 20 2.8 QD2 LEU 23 3.8 HB3 PRO 31 2.5 HG2 LYS+ 32 2.6 QB ALA 33 5.9 HA LYS+ 44 2.9 HB3 LYS+ 55 3.5 HD3 LYS+ 55 3.5 HG2 GLU- 56 2.6 HG3 GLU- 56 3.0 HB VAL 62 3.1 QG2 VAL 62 5.5 HN LYS+ 66 3.0 QD1 ILE 68 4.1 HB3 SER 69 3.8 QB ALA 70 3.4 HA VAL 73 4.5 QD1 LEU 74 5.0 HB3 SER 77 6.0 HB3 LYS+ 81 2.6 HG3 ARG+ 84 5.5 HB2 PRO 86 4.9 HB3 ASN 89 3.9 HG LEU 90 4.3 QD1 LEU 90 4.8 QG2 VAL 94 3.0 HA MET 97 5.2 QG1 VAL 99 2.9 QD1 ILE 100 5.9 QG2 ILE 101 8.5 QD1 ILE 101 5.0 HB3 GLN 102 2.6 HB2 PRO 104 3.9 QG2 THR 106 3.0 HA GLU- 107 4.6 HG3 LYS+ 108 6.1 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 13 with multiple assignment possibilities : 65 with given assignment possibilities : 0 with unique volume contribution : 52 with multiple volume contributions : 26 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 65 with multiple assignment : 20 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1130 with diagonal assignment : 97 without assignment possibility : 366 with one assignment possibility : 45 with multiple assignment possibilities : 622 with given assignment possibilities : 0 with unique volume contribution : 474 with multiple volume contributions : 193 eliminated by violation filter : 0 Peaks: selected : 1130 without assignment : 444 with assignment : 686 with unique assignment : 532 with multiple assignment : 154 with reference assignment : 611 with identical reference assignment : 455 with compatible reference assignment : 107 with incompatible reference assignment : 20 with additional reference assignment : 29 with additional assignment : 104 Atoms with eliminated volume contribution > 2.5: HN SER 27 3.0 HB3 GLU- 50 4.1 HN SER 69 3.0 HN GLU- 75 5.6 HN ASN 89 4.0 HA MET 97 2.7 HN ILE 100 2.9 HA GLU- 107 4.3 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2320 of 3906 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.87E+08 set for 1675 atoms. - candid: peaks select " ** list=2" 241 of 3268 peaks, 273 of 3906 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.80E+08 set for 1675 atoms. - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1313 of 3906 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.72E+08 set for 1675 atoms. - candid: peaks unassign ** Assignment of 3906 peaks deleted. - candid: peaks select ** 3268 of 3268 peaks, 3268 of 3268 assignments selected. - candid: peaks select " ** list=1" 1897 of 3268 peaks, 2245 of 3797 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.14E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=1" 715 upper limits added, 1/175 at lower/upper bound, average 4.89 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 715 upper limits, 1026 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 53 7.4% 4.00-4.99 A: 299 41.8% 5.00-5.99 A: 360 50.3% 6.00- A: 0 0.0% All: 715 100.0% - candid: peaks select " ** list=2" 241 of 3268 peaks, 267 of 3797 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.79E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/33 at lower/upper bound, average 5.23 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 64 upper limits, 89 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 0 0.0% 4.00-4.99 A: 15 23.4% 5.00-5.99 A: 49 76.6% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1130 of 3268 peaks, 1285 of 3797 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.63E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=3" 544 upper limits added, 0/94 at lower/upper bound, average 4.91 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 544 upper limits, 690 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 4.2% 4.00-4.99 A: 268 49.3% 5.00-5.99 A: 253 46.5% 6.00- A: 0 0.0% All: 544 100.0% - candid: distance delete 690 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 715 upper limits, 1026 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 64 upper limits, 89 assignments. - candid: distance unique 70 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 544 upper limits, 690 assignments. - candid: distance unique 152 duplicate distance constraints deleted. - candid: distance multiple 440 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 661 upper limits, 992 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 33 5.0% 4.00-4.99 A: 247 37.4% 5.00-5.99 A: 379 57.3% 6.00- A: 0 0.0% All: 661 100.0% - 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, 92 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 661 upper limits, 992 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 110 constraints for 110 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 34 s, f = 58.5284. Structure annealed in 34 s, f = 37.2913. Structure annealed in 33 s, f = 33.0558. Structure annealed in 34 s, f = 43.7847. Structure annealed in 33 s, f = 36.4360. Structure annealed in 33 s, f = 59.0802. Structure annealed in 34 s, f = 85.0671. Structure annealed in 33 s, f = 65.9415. Structure annealed in 34 s, f = 48.6430. Structure annealed in 34 s, f = 22.9908. Structure annealed in 33 s, f = 34.2467. Structure annealed in 34 s, f = 101.942. Structure annealed in 34 s, f = 41.2930. Structure annealed in 33 s, f = 61.2824. Structure annealed in 32 s, f = 47.6241. Structure annealed in 34 s, f = 36.1928. Structure annealed in 33 s, f = 27.5058. Structure annealed in 33 s, f = 33.8026. Structure annealed in 34 s, f = 53.5878. Structure annealed in 33 s, f = 26.0734. Structure annealed in 32 s, f = 42.1173. Structure annealed in 35 s, f = 54.2980. Structure annealed in 35 s, f = 41.9399. Structure annealed in 34 s, f = 40.5063. Structure annealed in 33 s, f = 54.7057. Structure annealed in 33 s, f = 20.6069. Structure annealed in 34 s, f = 65.1809. Structure annealed in 33 s, f = 38.0653. Structure annealed in 33 s, f = 41.6455. Structure annealed in 33 s, f = 37.9284. Structure annealed in 34 s, f = 52.1447. Structure annealed in 33 s, f = 23.1167. Structure annealed in 34 s, f = 53.9923. Structure annealed in 34 s, f = 50.3168. Structure annealed in 34 s, f = 25.6836. Structure annealed in 34 s, f = 68.4583. Structure annealed in 35 s, f = 31.6003. Structure annealed in 34 s, f = 32.8704. Structure annealed in 33 s, f = 53.8081. Structure annealed in 34 s, f = 30.3633. Structure annealed in 33 s, f = 50.2493. Structure annealed in 33 s, f = 56.1795. Structure annealed in 34 s, f = 41.8168. Structure annealed in 33 s, f = 53.6908. Structure annealed in 34 s, f = 28.0185. Structure annealed in 35 s, f = 19.2255. Structure annealed in 33 s, f = 54.3253. Structure annealed in 32 s, f = 113.460. Structure annealed in 33 s, f = 43.2017. Structure annealed in 33 s, f = 49.5042. Structure annealed in 34 s, f = 29.0205. Structure annealed in 33 s, f = 43.7957. Structure annealed in 33 s, f = 19.2162. Structure annealed in 34 s, f = 63.7257. Structure annealed in 33 s, f = 39.0511. Structure annealed in 34 s, f = 94.6835. Structure annealed in 33 s, f = 31.2508. Structure annealed in 34 s, f = 12.7084. Structure annealed in 33 s, f = 45.9988. Structure annealed in 34 s, f = 42.3855. Structure annealed in 33 s, f = 13.6845. Structure annealed in 33 s, f = 67.8271. Structure annealed in 33 s, f = 47.3176. Structure annealed in 34 s, f = 38.1772. Structure annealed in 34 s, f = 25.3781. Structure annealed in 34 s, f = 101.110. Structure annealed in 34 s, f = 49.5153. Structure annealed in 35 s, f = 44.5127. Structure annealed in 34 s, f = 23.7355. Structure annealed in 33 s, f = 28.9779. Structure annealed in 33 s, f = 50.3057. Structure annealed in 34 s, f = 27.1702. Structure annealed in 34 s, f = 13.9591. Structure annealed in 33 s, f = 50.4639. Structure annealed in 33 s, f = 35.6222. Structure annealed in 33 s, f = 33.3947. Structure annealed in 34 s, f = 87.0144. Structure annealed in 33 s, f = 42.8969. Structure annealed in 34 s, f = 70.0714. Structure annealed in 33 s, f = 23.9692. Structure annealed in 33 s, f = 45.1535. Structure annealed in 32 s, f = 40.1586. Structure annealed in 34 s, f = 35.5483. Structure annealed in 33 s, f = 31.0606. Structure annealed in 32 s, f = 25.3656. Structure annealed in 34 s, f = 45.6442. Structure annealed in 32 s, f = 40.3405. Structure annealed in 34 s, f = 35.2195. Structure annealed in 35 s, f = 31.2059. Structure annealed in 34 s, f = 21.3961. Structure annealed in 33 s, f = 68.7611. Structure annealed in 33 s, f = 23.1082. Structure annealed in 32 s, f = 47.1900. Structure annealed in 34 s, f = 40.5734. Structure annealed in 34 s, f = 52.6033. Structure annealed in 34 s, f = 62.5335. Structure annealed in 33 s, f = 19.9045. Structure annealed in 34 s, f = 58.7914. Structure annealed in 33 s, f = 63.5354. Structure annealed in 32 s, f = 25.0446. 100 structures finished in 1635 s (16 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 12.71 54 16.4 0.86 9 13.3 0.32 21 296.7 16.77 2 13.68 62 18.2 0.76 9 16.1 0.36 22 297.5 17.43 3 13.96 70 19.8 0.77 7 17.5 0.36 23 303.9 17.48 4 19.22 75 23.1 0.90 15 19.9 0.31 29 381.0 23.09 5 19.23 63 21.1 1.08 14 17.2 0.38 38 451.4 17.96 6 19.90 73 26.2 0.95 15 18.7 0.35 24 346.7 18.45 7 20.61 70 25.9 0.78 15 19.6 0.40 24 327.0 19.68 8 21.40 73 25.2 1.32 23 20.7 0.48 23 322.1 17.29 9 22.99 72 25.1 1.03 13 22.7 0.49 32 399.5 19.04 10 23.11 66 23.6 1.09 19 21.0 0.35 34 418.5 20.47 11 23.12 77 25.6 0.93 22 21.8 0.52 35 412.4 22.05 12 23.74 70 24.6 1.25 14 22.9 0.42 30 419.3 22.25 13 23.97 82 28.9 1.03 19 22.2 0.41 28 378.4 24.39 14 25.04 74 26.1 0.80 24 26.7 0.42 36 450.4 22.15 15 25.37 70 27.3 1.32 19 23.4 0.40 29 377.3 23.31 16 25.38 82 29.1 1.07 13 21.7 0.36 29 397.1 23.78 17 25.68 76 28.7 1.25 20 22.6 0.42 36 426.8 19.13 18 26.07 66 24.3 1.17 26 26.9 0.51 26 372.3 22.78 19 27.17 79 27.0 1.08 18 26.0 0.48 42 533.8 19.43 20 27.51 67 24.7 1.42 12 20.3 0.55 33 474.8 27.17 Ave 21.99 71 24.6 1.04 16 21.1 0.41 30 389.3 20.70 +/- 4.31 7 3.3 0.20 5 3.4 0.07 6 61.1 2.80 Min 12.71 54 16.4 0.76 7 13.3 0.31 21 296.7 16.77 Max 27.51 82 29.1 1.42 26 26.9 0.55 42 533.8 27.17 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, 92 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, 661 upper limits, 992 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 931 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 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 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 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 977 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1137 not found in chemical shift list. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1139 not found in chemical shift list. *** WARNING: Assignment of peak 1175 not found in chemical shift list. *** WARNING: Assignment of peak 1196 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1198 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1204 not found in chemical shift list. *** WARNING: Assignment of peak 1205 not found in chemical shift list. *** WARNING: Assignment of peak 1206 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1130 peaks, 617 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 : 145 without assignment possibility : 747 with one assignment possibility : 54 with multiple assignment possibilities : 951 with given assignment possibilities : 0 with unique volume contribution : 975 with multiple volume contributions : 0 eliminated by violation filter : 30 Peaks: selected : 1897 without assignment : 985 with assignment : 912 with unique assignment : 912 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 : 912 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 4.2 HA GLU- 18 3.4 QD2 LEU 23 4.4 QD1 ILE 29 2.5 QB ALA 33 3.9 HB THR 38 2.6 HA LYS+ 44 2.9 HG3 GLU- 45 3.1 HD3 LYS+ 55 3.4 HG3 GLU- 56 2.5 QG2 VAL 62 4.7 HB3 LYS+ 63 2.5 HN LYS+ 66 2.7 QD1 ILE 68 3.8 HB3 SER 69 2.9 QB ALA 70 2.7 HA VAL 73 5.1 QD1 LEU 74 5.9 HB3 SER 77 5.3 HG3 ARG+ 84 3.9 HB2 PRO 86 4.8 HB3 ASN 89 3.4 QG2 VAL 94 2.6 HA MET 97 7.3 QG1 VAL 99 3.0 QD1 ILE 100 6.1 QG2 ILE 101 8.7 QD1 ILE 101 4.6 HA PRO 104 2.6 HB2 PRO 104 3.3 HA GLU- 107 3.6 HG3 LYS+ 108 3.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 13 with multiple assignment possibilities : 65 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 : 160 with assignment : 81 with unique assignment : 81 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 HN VAL 47 2.8 Peaks: selected : 1130 with diagonal assignment : 97 without assignment possibility : 366 with one assignment possibility : 45 with multiple assignment possibilities : 622 with given assignment possibilities : 0 with unique volume contribution : 661 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 1130 without assignment : 449 with assignment : 681 with unique assignment : 681 with multiple assignment : 0 with reference assignment : 611 with identical reference assignment : 538 with compatible reference assignment : 0 with incompatible reference assignment : 44 with additional reference assignment : 29 with additional assignment : 99 Atoms with eliminated volume contribution > 2.5: HN ARG+ 22 2.9 HB3 GLU- 50 3.5 HN SER 69 2.5 HN GLU- 75 4.2 HN ASN 89 3.5 HA MET 97 3.0 HA GLU- 107 4.0 - candid: peaks select " ** list=1" 1897 of 3268 peaks, 1897 of 3268 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.59E+08 set for 1675 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 1.53E+08 set for 1675 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 3.57E+08 set for 1675 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, 794 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 3.33E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=1" 649 upper limits added, 1/112 at lower/upper bound, average 4.74 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 649 upper limits, 649 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 83 12.8% 4.00-4.99 A: 302 46.5% 5.00-5.99 A: 260 40.1% 6.00- A: 0 0.0% All: 649 100.0% - 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, 65 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.49E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=2" 51 upper limits added, 0/9 at lower/upper bound, average 4.83 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 51 upper limits, 51 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 11.8% 4.00-4.99 A: 24 47.1% 5.00-5.99 A: 21 41.2% 6.00- A: 0 0.0% All: 51 100.0% - 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, 618 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1130 peaks, 611 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.60E+07 set for 1675 atoms. - candid: peaks calibrate " ** list=3" 521 upper limits added, 0/83 at lower/upper bound, average 4.89 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 521 upper limits, 521 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 4.4% 4.00-4.99 A: 264 50.7% 5.00-5.99 A: 234 44.9% 6.00- A: 0 0.0% All: 521 100.0% - candid: distance delete 521 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 649 upper limits, 649 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 51 upper limits, 51 assignments. - candid: distance unique 98 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 521 upper limits, 521 assignments. - candid: distance unique 185 duplicate distance constraints deleted. - candid: distance multiple 398 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 540 upper limits, 540 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.6% 3.00-3.99 A: 40 7.4% 4.00-4.99 A: 232 43.0% 5.00-5.99 A: 265 49.1% 6.00- A: 0 0.0% All: 540 100.0% - 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, 92 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 540 upper limits, 540 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 110 constraints for 110 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 28 s, f = 13.0174. Structure annealed in 29 s, f = 52.6485. Structure annealed in 29 s, f = 25.0634. Structure annealed in 29 s, f = 45.1193. Structure annealed in 29 s, f = 24.2350. Structure annealed in 30 s, f = 59.2750. Structure annealed in 29 s, f = 16.6008. Structure annealed in 29 s, f = 33.9784. Structure annealed in 30 s, f = 32.5144. Structure annealed in 28 s, f = 14.0476. Structure annealed in 29 s, f = 48.5268. Structure annealed in 28 s, f = 22.7777. Structure annealed in 29 s, f = 25.5888. Structure annealed in 30 s, f = 76.2083. Structure annealed in 29 s, f = 33.3511. Structure annealed in 29 s, f = 28.5294. Structure annealed in 29 s, f = 39.1152. Structure annealed in 28 s, f = 49.4060. Structure annealed in 29 s, f = 49.2661. Structure annealed in 30 s, f = 30.0677. Structure annealed in 28 s, f = 75.6777. Structure annealed in 28 s, f = 15.0735. Structure annealed in 29 s, f = 35.8265. Structure annealed in 28 s, f = 25.6583. Structure annealed in 30 s, f = 13.6239. Structure annealed in 29 s, f = 19.1867. Structure annealed in 29 s, f = 27.7041. Structure annealed in 28 s, f = 20.0389. Structure annealed in 29 s, f = 12.1313. Structure annealed in 30 s, f = 37.8652. Structure annealed in 28 s, f = 13.1897. Structure annealed in 27 s, f = 19.5182. Structure annealed in 28 s, f = 49.2815. Structure annealed in 28 s, f = 36.8230. Structure annealed in 28 s, f = 30.9095. Structure annealed in 29 s, f = 30.0146. Structure annealed in 28 s, f = 19.5289. Structure annealed in 28 s, f = 29.5854. Structure annealed in 30 s, f = 45.4093. Structure annealed in 29 s, f = 13.4624. Structure annealed in 29 s, f = 18.3076. Structure annealed in 29 s, f = 27.2020. Structure annealed in 28 s, f = 43.9899. Structure annealed in 29 s, f = 48.2376. Structure annealed in 29 s, f = 38.9185. Structure annealed in 30 s, f = 48.7914. Structure annealed in 28 s, f = 17.6788. Structure annealed in 29 s, f = 8.79042. Structure annealed in 29 s, f = 48.5010. Structure annealed in 29 s, f = 11.8608. Structure annealed in 29 s, f = 67.1146. Structure annealed in 30 s, f = 40.1901. Structure annealed in 28 s, f = 19.5385. Structure annealed in 29 s, f = 46.7852. Structure annealed in 28 s, f = 14.7763. Structure annealed in 28 s, f = 15.9119. Structure annealed in 28 s, f = 37.8412. Structure annealed in 29 s, f = 66.2446. Structure annealed in 28 s, f = 12.2921. Structure annealed in 28 s, f = 53.0862. Structure annealed in 29 s, f = 40.9776. Structure annealed in 28 s, f = 42.4452. Structure annealed in 29 s, f = 24.7628. Structure annealed in 30 s, f = 32.3814. Structure annealed in 28 s, f = 42.9930. Structure annealed in 28 s, f = 44.4831. Structure annealed in 29 s, f = 43.6126. Structure annealed in 29 s, f = 30.3938. Structure annealed in 29 s, f = 27.3366. Structure annealed in 29 s, f = 34.6998. Structure annealed in 28 s, f = 17.1882. Structure annealed in 28 s, f = 32.8351. Structure annealed in 28 s, f = 14.9205. Structure annealed in 29 s, f = 20.1492. Structure annealed in 29 s, f = 13.0921. Structure annealed in 30 s, f = 27.9680. Structure annealed in 28 s, f = 44.0226. Structure annealed in 28 s, f = 18.7360. Structure annealed in 29 s, f = 27.8686. Structure annealed in 29 s, f = 30.7146. Structure annealed in 30 s, f = 19.3704. Structure annealed in 30 s, f = 46.6089. Structure annealed in 29 s, f = 56.0790. Structure annealed in 29 s, f = 71.9789. Structure annealed in 28 s, f = 10.6914. Structure annealed in 29 s, f = 28.1203. Structure annealed in 29 s, f = 14.7966. Structure annealed in 30 s, f = 46.7545. Structure annealed in 29 s, f = 25.6270. Structure annealed in 29 s, f = 33.1899. Structure annealed in 27 s, f = 34.5411. Structure annealed in 28 s, f = 16.5743. Structure annealed in 29 s, f = 43.1259. Structure annealed in 29 s, f = 44.0333. Structure annealed in 28 s, f = 28.5082. Structure annealed in 29 s, f = 59.8541. Structure annealed in 28 s, f = 23.1184. Structure annealed in 28 s, f = 38.3912. Structure annealed in 28 s, f = 17.3226. Structure annealed in 29 s, f = 22.5678. 100 structures finished in 1431 s (14 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 8.79 42 13.2 1.00 1 11.6 0.21 15 200.8 15.73 2 10.69 43 14.5 1.00 5 12.1 0.35 18 229.0 11.16 3 11.86 39 12.8 1.00 7 10.7 0.38 21 308.3 21.32 4 12.13 41 14.5 1.00 5 12.9 0.51 20 275.2 19.43 5 12.29 52 15.5 1.00 6 13.0 0.30 20 291.4 17.40 6 13.02 53 16.6 1.00 7 16.0 0.26 22 267.4 12.20 7 13.09 51 16.2 1.01 10 15.7 0.38 22 257.6 16.11 8 13.19 51 17.1 1.25 7 12.8 0.36 15 208.2 12.09 9 13.46 46 16.0 1.00 3 12.6 0.31 25 305.3 15.23 10 13.62 39 14.9 1.00 5 12.6 0.30 24 323.5 21.60 11 14.05 49 17.7 1.00 5 13.3 0.26 17 265.8 19.21 12 14.78 53 18.6 1.00 8 14.3 0.47 21 284.0 17.97 13 14.80 54 18.3 1.00 15 17.7 0.40 18 256.3 12.92 14 14.92 52 18.1 1.17 9 14.5 0.37 19 241.6 17.55 15 15.07 48 17.7 1.00 9 13.7 0.31 23 329.0 19.13 16 15.91 50 18.3 1.14 15 17.7 0.44 23 274.6 13.45 17 16.57 41 14.4 1.00 16 17.4 0.70 22 279.8 28.12 18 16.60 55 18.5 1.00 17 19.5 0.39 19 237.8 18.67 19 17.19 55 18.6 1.32 11 15.9 0.36 29 350.5 20.72 20 17.32 41 16.4 1.11 4 13.2 0.26 34 421.9 21.90 Ave 13.97 48 16.4 1.05 8 14.4 0.37 21 280.4 17.60 +/- 2.16 6 1.8 0.09 4 2.3 0.11 4 49.9 4.06 Min 8.79 39 12.8 1.00 1 10.7 0.21 15 200.8 11.16 Max 17.32 55 18.6 1.32 17 19.5 0.70 34 421.9 28.12 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>