___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. Sequence file "at3g01050.seq" read, 110 residues. cyana> - CANDID: candid peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 calcula tion=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_candid Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - peakcheck: read peaks n15no_candid *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 ASP- 36 2.581 2.635 0.058 2 HA LYS+ 44 3.985 3.822 0.208 2 HA ILE 48 3.688 3.676 0.274 6 HA1 GLY 58 2.644 2.789 0.436 10 HA VAL 73 4.367 4.287 0.199 8 HG LEU 74 1.127 1.148 0.420 10 HB3 GLU- 75 2.094 2.038 0.078 2 HB3 SER 77 3.977 3.863 0.114 1 HA ASN 89 4.056 4.686 0.853 18 9 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 30 1 -0.199 HA VAL 73 31 1 -0.216 HG LEU 74 45 1 0.182 HA ASN 89 51 1 -0.034 HB3 GLU- 75 61 1 0.707 HA ASN 89 84 1 0.058 HB3 ASP- 36 97 1 0.031 HA VAL 73 161 1 0.736 HA ASN 89 201 1 -0.215 HG LEU 74 207 1 0.631 HA ASN 89 220 1 -0.199 HA VAL 73 228 1 -0.322 HA1 GLY 58 267 1 0.229 HG LEU 74 291 1 -0.063 HA VAL 73 296 1 -0.171 HA VAL 73 392 1 0.420 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.269 HG LEU 74 396 1 -0.306 HG LEU 74 492 1 0.234 HA ASN 89 493 1 0.621 HA ASN 89 497 1 0.750 HA ASN 89 507 1 -0.097 HA VAL 73 522 1 0.187 HA VAL 73 610 1 0.162 HA ASN 89 624 1 0.718 HA ASN 89 716 1 -0.118 HA LYS+ 44 770 1 0.724 HA ASN 89 772 1 0.846 HA ASN 89 783 1 -0.208 HA LYS+ 44 816 1 -0.181 HA ILE 48 817 1 0.167 HA ILE 48 839 1 0.049 HB3 ASP- 36 927 1 0.274 HA ILE 48 942 1 0.236 HA1 GLY 58 946 1 -0.326 HA1 GLY 58 953 1 -0.274 HA ILE 48 955 1 0.156 HA ILE 48 960 1 0.250 HA1 GLY 58 964 1 0.257 HA1 GLY 58 1000 1 -0.114 HB3 SER 77 1061 1 -0.436 HA1 GLY 58 1062 1 0.138 HA1 GLY 58 1067 1 0.251 HA1 GLY 58 1107 1 0.046 HG LEU 74 1108 1 0.137 HG LEU 74 1114 1 0.152 HA1 GLY 58 1115 1 -0.420 HA1 GLY 58 1130 1 0.626 HA ASN 89 1170 1 -0.184 HA ILE 48 1184 1 0.317 HA ASN 89 1188 1 0.853 HA ASN 89 1189 1 0.308 HA ASN 89 1204 1 0.727 HA ASN 89 1209 1 0.320 HA ASN 89 1211 1 0.629 HA ASN 89 56 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 4698 of 8228 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.05E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 869 upper limits added, 15/0 at lower/upper bound, average 3.64 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 869 upper limits, 3606 assignments. - candid: caltab Distance constraints: -2.99 A: 116 13.3% 3.00-3.99 A: 532 61.2% 4.00-4.99 A: 217 25.0% 5.00-5.99 A: 4 0.5% 6.00- A: 0 0.0% All: 869 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 417 of 8228 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.07E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 73 upper limits added, 0/0 at lower/upper bound, average 3.44 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 73 upper limits, 248 assignments. - candid: caltab Distance constraints: -2.99 A: 9 12.3% 3.00-3.99 A: 62 84.9% 4.00-4.99 A: 2 2.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 73 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 3113 of 8228 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.20E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 724 upper limits added, 1/27 at lower/upper bound, average 3.97 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 724 upper limits, 2684 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.3% 3.00-3.99 A: 389 53.7% 4.00-4.99 A: 283 39.1% 5.00-5.99 A: 35 4.8% 6.00- A: 0 0.0% All: 724 100.0% - candid: distance delete 2684 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 869 upper limits, 3606 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 73 upper limits, 248 assignments. - candid: distance unique 15 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 724 upper limits, 2684 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 391 of 1591 distance constraints, 1801 of 6320 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 391 constraints: 3 unchanged, 388 combined, 0 deleted. - candid: distance select "*, *" 1591 of 1591 distance constraints, 8237 of 8237 assignments selected. - candid: distance multiple 360 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1231 upper limits, 7196 assignments. - candid: caltab Distance constraints: -2.99 A: 163 13.2% 3.00-3.99 A: 793 64.4% 4.00-4.99 A: 267 21.7% 5.00-5.99 A: 8 0.6% 6.00- A: 0 0.0% All: 1231 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1231 upper limits, 7196 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 104 s, f = 647.479. Structure annealed in 101 s, f = 599.069. Structure annealed in 99 s, f = 582.725. Structure annealed in 101 s, f = 780.637. Structure annealed in 106 s, f = 526.255. Structure annealed in 103 s, f = 679.565. Structure annealed in 106 s, f = 602.868. Structure annealed in 101 s, f = 621.160. Structure annealed in 101 s, f = 572.171. Structure annealed in 102 s, f = 588.679. Structure annealed in 102 s, f = 672.032. Structure annealed in 102 s, f = 573.637. Structure annealed in 98 s, f = 558.613. Structure annealed in 101 s, f = 489.666. Structure annealed in 105 s, f = 649.114. Structure annealed in 106 s, f = 855.613. Structure annealed in 101 s, f = 657.459. Structure annealed in 104 s, f = 596.418. Structure annealed in 100 s, f = 726.720. Structure annealed in 103 s, f = 553.897. Structure annealed in 105 s, f = 983.846. Structure annealed in 103 s, f = 561.304. Structure annealed in 104 s, f = 682.868. Structure annealed in 102 s, f = 681.360. Structure annealed in 101 s, f = 650.789. Structure annealed in 100 s, f = 675.416. Structure annealed in 99 s, f = 589.151. Structure annealed in 102 s, f = 600.974. Structure annealed in 102 s, f = 564.679. Structure annealed in 104 s, f = 670.659. Structure annealed in 100 s, f = 505.765. Structure annealed in 103 s, f = 825.850. Structure annealed in 103 s, f = 775.176. Structure annealed in 101 s, f = 671.495. Structure annealed in 104 s, f = 605.567. Structure annealed in 107 s, f = 896.872. Structure annealed in 99 s, f = 528.034. Structure annealed in 101 s, f = 671.654. Structure annealed in 102 s, f = 617.799. Structure annealed in 107 s, f = 607.960. Structure annealed in 102 s, f = 564.529. Structure annealed in 101 s, f = 632.406. Structure annealed in 100 s, f = 734.719. Structure annealed in 103 s, f = 574.916. Structure annealed in 102 s, f = 683.559. Structure annealed in 99 s, f = 497.717. Structure annealed in 106 s, f = 695.712. Structure annealed in 104 s, f = 623.716. Structure annealed in 100 s, f = 713.797. Structure annealed in 102 s, f = 626.264. Structure annealed in 105 s, f = 566.720. Structure annealed in 101 s, f = 541.020. Structure annealed in 102 s, f = 689.915. Structure annealed in 100 s, f = 538.449. Structure annealed in 101 s, f = 598.820. Structure annealed in 102 s, f = 664.980. Structure annealed in 101 s, f = 684.507. Structure annealed in 100 s, f = 665.591. Structure annealed in 101 s, f = 570.799. Structure annealed in 103 s, f = 568.863. Structure annealed in 101 s, f = 680.724. Structure annealed in 104 s, f = 852.444. Structure annealed in 98 s, f = 515.721. Structure annealed in 103 s, f = 602.521. Structure annealed in 104 s, f = 646.293. Structure annealed in 102 s, f = 631.612. Structure annealed in 104 s, f = 843.973. Structure annealed in 102 s, f = 694.697. Structure annealed in 105 s, f = 651.543. Structure annealed in 99 s, f = 604.906. Structure annealed in 103 s, f = 723.539. Structure annealed in 106 s, f = 769.690. Structure annealed in 102 s, f = 592.278. Structure annealed in 106 s, f = 610.867. Structure annealed in 101 s, f = 698.007. Structure annealed in 104 s, f = 632.674. Structure annealed in 101 s, f = 493.014. Structure annealed in 106 s, f = 848.177. Structure annealed in 105 s, f = 519.298. Structure annealed in 103 s, f = 614.865. Structure annealed in 101 s, f = 604.267. Structure annealed in 106 s, f = 572.676. Structure annealed in 102 s, f = 760.564. Structure annealed in 104 s, f = 505.150. Structure annealed in 101 s, f = 592.036. Structure annealed in 101 s, f = 712.758. Structure annealed in 99 s, f = 508.768. Structure annealed in 104 s, f = 815.760. Structure annealed in 104 s, f = 492.761. Structure annealed in 104 s, f = 642.626. Structure annealed in 105 s, f = 579.169. Structure annealed in 105 s, f = 552.121. Structure annealed in 104 s, f = 644.608. Structure annealed in 102 s, f = 659.610. Structure annealed in 100 s, f = 706.086. Structure annealed in 103 s, f = 591.726. Structure annealed in 104 s, f = 626.758. Structure annealed in 100 s, f = 528.638. Structure annealed in 104 s, f = 675.187. Structure annealed in 103 s, f = 684.831. 100 structures finished in 2590 s (25 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 489.67 34 281.7 2.95 295 155.4 0.80 73 1753.7 88.24 2 492.76 34 276.1 2.88 323 174.8 0.87 73 1798.6 96.53 3 493.01 37 268.0 2.81 338 182.2 1.06 81 1806.2 73.99 4 497.72 41 269.2 2.86 309 174.5 1.12 66 1608.0 86.18 5 505.15 38 269.5 3.65 337 185.8 0.92 72 1816.6 91.71 6 505.77 34 279.0 3.30 347 182.7 0.91 82 1747.5 73.25 7 508.77 38 288.1 2.80 326 180.2 0.98 72 1688.8108.81 8 515.72 41 297.1 3.39 335 178.0 0.89 77 1619.8 66.07 9 519.30 43 279.9 3.42 312 166.8 0.97 77 1926.8 72.79 10 526.26 35 275.1 3.64 303 171.1 1.14 75 2062.8 78.93 11 528.03 41 285.5 2.81 351 191.2 1.12 78 1924.3 65.71 12 528.64 36 257.8 4.69 308 168.3 0.98 75 2098.8 92.91 13 538.45 41 288.4 3.09 355 191.0 1.21 67 1598.4 74.48 14 541.02 39 283.3 2.92 383 208.8 1.19 77 1875.0 83.51 15 552.12 42 288.3 3.62 333 179.8 0.92 64 1683.0128.75 16 553.90 37 307.5 3.31 414 223.3 0.97 77 1623.9 71.98 17 558.57 38 284.8 3.05 385 208.9 1.29 70 1839.0 96.88 18 561.30 45 290.2 3.08 338 182.1 1.07 79 2029.2 84.35 19 564.53 40 301.3 3.68 311 168.8 1.13 68 1819.1 95.38 20 564.64 42 279.8 3.64 386 199.0 1.12 68 1642.7 75.10 Ave 527.27 39 282.5 3.28 339 183.6 1.03 74 1798.1 85.28 +/- 25.21 3 11.5 0.45 31 16.0 0.13 5 149.5 15.06 Min 489.67 34 257.8 2.80 295 155.4 0.80 64 1598.4 65.71 Max 564.64 45 307.5 4.69 414 223.3 1.29 82 2098.8128.75 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1231 upper limits, 7196 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 38 with multiple assignment possibilities : 1018 with given assignment possibilities : 0 with unique volume contribution : 175 with multiple volume contributions : 881 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 809 with assignment : 1088 with unique assignment : 295 with multiple assignment : 793 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 : 1088 Atoms with eliminated volume contribution > 2.5: QD2 LEU 23 3.0 QB ALA 33 3.3 HA LYS+ 44 4.9 HA1 GLY 58 7.8 QG2 VAL 62 3.1 HA ILE 68 2.9 HB3 SER 69 3.0 HA VAL 73 4.8 HG LEU 74 7.7 HG3 ARG+ 84 3.7 HG3 PRO 86 3.9 HB2 SER 88 2.7 HB3 SER 88 3.0 HA ASN 89 9.8 QG2 VAL 94 3.0 HB3 MET 97 2.5 QD1 ILE 100 3.0 QG2 ILE 101 7.1 QD1 ILE 101 5.0 HG3 LYS+ 108 3.5 QG2 VAL 125 3.0 HB3 MET 126 3.7 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 24 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 36 with multiple assignment : 50 with reference assignment : 27 with identical reference assignment : 23 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 36 with multiple assignment possibilities : 739 with given assignment possibilities : 0 with unique volume contribution : 169 with multiple volume contributions : 606 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 287 with assignment : 851 with unique assignment : 269 with multiple assignment : 582 with reference assignment : 710 with identical reference assignment : 260 with compatible reference assignment : 450 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 141 Atoms with eliminated volume contribution > 2.5: HB ILE 48 2.9 HA ASN 89 4.0 HN THR 96 5.0 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 4834 of 8126 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.38E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 375 of 8126 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.17E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 2917 of 8126 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.81E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 8126 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 4661 of 7764 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.41E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 884 upper limits added, 2/448 at lower/upper bound, average 5.16 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 884 upper limits, 3584 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 25 2.8% 4.00-4.99 A: 215 24.3% 5.00-5.99 A: 640 72.4% 6.00- A: 0 0.0% All: 884 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 373 of 7764 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.15E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 73 upper limits added, 0/22 at lower/upper bound, average 5.04 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 73 upper limits, 204 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 3 4.1% 4.00-4.99 A: 26 35.6% 5.00-5.99 A: 44 60.3% 6.00- A: 0 0.0% All: 73 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 2730 of 7764 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 706 upper limits added, 0/49 at lower/upper bound, average 4.52 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 706 upper limits, 2283 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 109 15.4% 4.00-4.99 A: 449 63.6% 5.00-5.99 A: 146 20.7% 6.00- A: 0 0.0% All: 706 100.0% - candid: distance delete 2283 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 884 upper limits, 3584 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 73 upper limits, 204 assignments. - candid: distance unique 23 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 706 upper limits, 2283 assignments. - candid: distance unique 82 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 332 of 1558 distance constraints, 1615 of 5843 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 332 constraints: 0 unchanged, 332 combined, 0 deleted. - candid: distance select "*, *" 1558 of 1558 distance constraints, 7458 of 7458 assignments selected. - candid: distance multiple 541 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1017 upper limits, 6055 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 96 9.4% 4.00-4.99 A: 602 59.2% 5.00-5.99 A: 315 31.0% 6.00- A: 0 0.0% All: 1017 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1017 upper limits, 6055 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 72 s, f = 111.563. Structure annealed in 73 s, f = 125.388. Structure annealed in 72 s, f = 78.0922. Structure annealed in 74 s, f = 79.7221. Structure annealed in 72 s, f = 87.9068. Structure annealed in 72 s, f = 203.105. Structure annealed in 71 s, f = 149.162. Structure annealed in 73 s, f = 90.8080. Structure annealed in 72 s, f = 115.201. Structure annealed in 73 s, f = 105.404. Structure annealed in 71 s, f = 81.7776. Structure annealed in 71 s, f = 127.021. Structure annealed in 73 s, f = 91.1399. Structure annealed in 75 s, f = 86.3002. Structure annealed in 73 s, f = 98.6157. Structure annealed in 71 s, f = 121.177. Structure annealed in 74 s, f = 105.549. Structure annealed in 72 s, f = 113.403. Structure annealed in 75 s, f = 184.105. Structure annealed in 72 s, f = 96.7991. Structure annealed in 73 s, f = 86.4568. Structure annealed in 74 s, f = 120.201. Structure annealed in 72 s, f = 124.558. Structure annealed in 73 s, f = 113.805. Structure annealed in 72 s, f = 104.797. Structure annealed in 73 s, f = 121.022. Structure annealed in 72 s, f = 123.039. Structure annealed in 73 s, f = 124.904. Structure annealed in 74 s, f = 73.5344. Structure annealed in 74 s, f = 90.8546. Structure annealed in 72 s, f = 95.2470. Structure annealed in 75 s, f = 129.503. Structure annealed in 72 s, f = 70.4475. Structure annealed in 71 s, f = 95.3811. Structure annealed in 72 s, f = 95.4872. Structure annealed in 74 s, f = 134.029. Structure annealed in 74 s, f = 111.933. Structure annealed in 77 s, f = 77.2360. Structure annealed in 71 s, f = 81.9774. Structure annealed in 74 s, f = 111.824. Structure annealed in 74 s, f = 123.609. Structure annealed in 71 s, f = 88.0489. Structure annealed in 74 s, f = 70.3619. Structure annealed in 74 s, f = 129.873. Structure annealed in 74 s, f = 104.421. Structure annealed in 74 s, f = 111.101. Structure annealed in 78 s, f = 119.352. Structure annealed in 74 s, f = 99.5156. Structure annealed in 73 s, f = 63.0811. Structure annealed in 73 s, f = 108.446. Structure annealed in 74 s, f = 108.047. Structure annealed in 75 s, f = 113.350. Structure annealed in 73 s, f = 91.1461. Structure annealed in 72 s, f = 105.156. Structure annealed in 73 s, f = 84.7419. Structure annealed in 75 s, f = 116.696. Structure annealed in 73 s, f = 97.7006. Structure annealed in 72 s, f = 107.303. Structure annealed in 71 s, f = 109.001. Structure annealed in 72 s, f = 124.179. Structure annealed in 72 s, f = 79.7480. Structure annealed in 74 s, f = 109.311. Structure annealed in 72 s, f = 84.3522. Structure annealed in 74 s, f = 132.557. Structure annealed in 72 s, f = 90.4821. Structure annealed in 72 s, f = 145.471. Structure annealed in 75 s, f = 108.699. Structure annealed in 71 s, f = 94.0025. Structure annealed in 72 s, f = 84.8064. Structure annealed in 73 s, f = 118.191. Structure annealed in 73 s, f = 135.844. Structure annealed in 73 s, f = 107.370. Structure annealed in 72 s, f = 118.385. Structure annealed in 70 s, f = 135.108. Structure annealed in 73 s, f = 93.1196. Structure annealed in 73 s, f = 129.480. Structure annealed in 73 s, f = 113.843. Structure annealed in 71 s, f = 148.589. Structure annealed in 73 s, f = 101.376. Structure annealed in 73 s, f = 101.014. Structure annealed in 72 s, f = 124.754. Structure annealed in 74 s, f = 133.639. Structure annealed in 73 s, f = 89.3555. Structure annealed in 72 s, f = 121.088. Structure annealed in 72 s, f = 104.247. Structure annealed in 72 s, f = 77.7360. Structure annealed in 71 s, f = 92.3973. Structure annealed in 73 s, f = 107.380. Structure annealed in 70 s, f = 131.344. Structure annealed in 73 s, f = 149.487. Structure annealed in 71 s, f = 101.088. Structure annealed in 74 s, f = 121.909. Structure annealed in 71 s, f = 94.6038. Structure annealed in 72 s, f = 143.527. Structure annealed in 72 s, f = 71.3711. Structure annealed in 74 s, f = 207.468. Structure annealed in 71 s, f = 103.635. Structure annealed in 75 s, f = 110.506. Structure annealed in 74 s, f = 95.1505. Structure annealed in 73 s, f = 122.276. 100 structures finished in 1838 s (18 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 63.08 11 55.6 1.41 39 41.8 0.54 43 740.0 39.40 2 70.36 11 63.4 1.41 45 46.3 0.48 48 748.6 38.62 3 70.45 13 61.8 1.13 63 48.5 0.62 52 743.3 30.21 4 71.37 9 58.6 1.84 53 45.7 0.58 48 703.1 33.97 5 73.53 14 63.9 1.70 44 45.3 0.49 48 756.3 36.56 6 77.24 12 68.5 1.36 55 47.7 0.54 43 736.5 40.71 7 77.74 12 72.7 1.98 64 49.6 0.41 46 652.4 34.37 8 78.09 12 62.6 1.65 68 46.9 0.49 50 784.4 39.14 9 79.72 7 63.8 1.78 57 47.2 0.58 48 818.0 75.84 10 79.75 9 67.5 1.55 56 46.7 0.56 48 784.9 56.62 11 81.78 12 66.8 1.96 53 43.5 0.45 48 766.7 44.76 12 81.98 14 65.8 1.85 68 50.9 0.50 57 846.6 45.17 13 84.35 19 71.1 1.67 76 56.5 0.66 47 715.3 32.44 14 84.74 12 68.6 1.73 75 58.8 0.58 42 739.9 35.51 15 84.81 12 68.4 1.71 69 53.1 0.51 54 829.8 33.94 16 86.30 11 65.4 2.04 58 48.5 0.63 47 906.8 51.24 17 86.46 13 74.6 1.84 52 49.5 0.47 44 773.4 44.21 18 87.91 15 71.6 1.79 52 48.5 0.57 48 784.2 46.91 19 88.05 16 71.4 1.91 56 50.9 0.74 56 840.1 40.53 20 89.36 14 73.2 1.78 66 53.7 0.97 47 717.0 32.92 Ave 79.85 12 66.8 1.70 58 49.0 0.57 48 769.4 41.65 +/- 6.97 3 4.9 0.23 10 4.0 0.12 4 56.7 10.22 Min 63.08 7 55.6 1.13 39 41.8 0.41 42 652.4 30.21 Max 89.36 19 74.6 2.04 76 58.8 0.97 57 906.8 75.84 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1017 upper limits, 6055 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 38 with multiple assignment possibilities : 1018 with given assignment possibilities : 0 with unique volume contribution : 384 with multiple volume contributions : 672 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 826 with assignment : 1071 with unique assignment : 495 with multiple assignment : 576 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1071 Atoms with eliminated volume contribution > 2.5: HG LEU 17 3.5 HE3 LYS+ 20 2.8 QD2 LEU 23 6.0 QB ALA 33 6.9 HA LYS+ 44 2.8 HA1 GLY 58 4.3 HA PRO 59 2.6 QG2 VAL 62 3.8 HN LYS+ 66 3.9 HA ILE 68 2.9 HB3 SER 69 4.0 HA VAL 73 4.3 HG LEU 74 5.3 HB2 ARG+ 84 2.8 HB2 PRO 86 3.7 HG3 PRO 86 3.2 HB3 SER 88 3.0 HA ASN 89 8.4 QG2 VAL 94 3.0 HB3 MET 97 2.5 QD1 ILE 100 4.0 QG2 ILE 101 6.1 QD1 ILE 101 6.0 QB ALA 103 3.3 HB2 PRO 104 2.8 HA THR 106 2.7 HG3 LYS+ 108 3.9 QG2 VAL 125 3.1 HB3 MET 126 3.3 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 42 with multiple volume contributions : 36 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 54 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 36 with multiple assignment possibilities : 739 with given assignment possibilities : 0 with unique volume contribution : 369 with multiple volume contributions : 406 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 304 with assignment : 834 with unique assignment : 464 with multiple assignment : 370 with reference assignment : 710 with identical reference assignment : 439 with compatible reference assignment : 271 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 124 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 3.7 HN SER 77 2.6 HA ASN 89 6.5 HN THR 96 8.0 HN MET 97 3.0 HB VAL 99 2.6 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 3082 of 5123 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.15E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 300 of 5123 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.61E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1741 of 5123 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 5123 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2917 of 4885 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.07E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 844 upper limits added, 2/362 at lower/upper bound, average 5.06 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 844 upper limits, 1800 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 35 4.1% 4.00-4.99 A: 259 30.7% 5.00-5.99 A: 546 64.7% 6.00- A: 0 0.0% All: 844 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 298 of 4885 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.56E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/12 at lower/upper bound, average 4.89 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 126 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.6% 4.00-4.99 A: 32 45.7% 5.00-5.99 A: 32 45.7% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1670 of 4885 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.08E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 678 upper limits added, 0/54 at lower/upper bound, average 4.57 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 678 upper limits, 1195 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 91 13.4% 4.00-4.99 A: 429 63.3% 5.00-5.99 A: 156 23.0% 6.00- A: 0 0.0% All: 678 100.0% - candid: distance delete 1195 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 844 upper limits, 1800 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 126 assignments. - candid: distance unique 56 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 678 upper limits, 1195 assignments. - candid: distance unique 146 duplicate distance constraints deleted. - candid: distance multiple 488 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 902 upper limits, 2073 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.3% 3.00-3.99 A: 63 7.0% 4.00-4.99 A: 382 42.4% 5.00-5.99 A: 454 50.3% 6.00- A: 0 0.0% All: 902 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 902 upper limits, 2073 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 48 s, f = 131.603. Structure annealed in 48 s, f = 209.021. Structure annealed in 48 s, f = 114.282. Structure annealed in 49 s, f = 161.406. Structure annealed in 48 s, f = 138.901. Structure annealed in 48 s, f = 163.429. Structure annealed in 49 s, f = 168.373. Structure annealed in 50 s, f = 229.285. Structure annealed in 49 s, f = 259.141. Structure annealed in 49 s, f = 175.945. Structure annealed in 48 s, f = 147.936. Structure annealed in 50 s, f = 231.207. Structure annealed in 49 s, f = 109.191. Structure annealed in 48 s, f = 131.871. Structure annealed in 48 s, f = 172.795. Structure annealed in 47 s, f = 157.665. Structure annealed in 49 s, f = 138.315. Structure annealed in 48 s, f = 109.317. Structure annealed in 48 s, f = 212.610. Structure annealed in 49 s, f = 119.294. Structure annealed in 48 s, f = 156.847. Structure annealed in 47 s, f = 116.274. Structure annealed in 48 s, f = 180.824. Structure annealed in 49 s, f = 154.205. Structure annealed in 47 s, f = 129.251. Structure annealed in 48 s, f = 145.628. Structure annealed in 50 s, f = 198.292. Structure annealed in 48 s, f = 127.736. Structure annealed in 48 s, f = 157.206. Structure annealed in 48 s, f = 121.123. Structure annealed in 48 s, f = 104.848. Structure annealed in 49 s, f = 108.385. Structure annealed in 50 s, f = 200.632. Structure annealed in 49 s, f = 190.522. Structure annealed in 50 s, f = 146.495. Structure annealed in 51 s, f = 149.219. Structure annealed in 48 s, f = 159.364. Structure annealed in 48 s, f = 153.488. Structure annealed in 48 s, f = 157.680. Structure annealed in 49 s, f = 190.397. Structure annealed in 49 s, f = 137.252. Structure annealed in 47 s, f = 142.031. Structure annealed in 49 s, f = 165.381. Structure annealed in 48 s, f = 163.590. Structure annealed in 48 s, f = 188.254. Structure annealed in 49 s, f = 204.484. Structure annealed in 48 s, f = 197.547. Structure annealed in 49 s, f = 195.701. Structure annealed in 48 s, f = 138.996. Structure annealed in 48 s, f = 150.661. Structure annealed in 48 s, f = 126.780. Structure annealed in 49 s, f = 144.268. Structure annealed in 48 s, f = 176.797. Structure annealed in 49 s, f = 142.357. Structure annealed in 49 s, f = 203.189. Structure annealed in 50 s, f = 155.581. Structure annealed in 49 s, f = 175.990. Structure annealed in 47 s, f = 125.409. Structure annealed in 48 s, f = 179.111. Structure annealed in 49 s, f = 146.162. Structure annealed in 48 s, f = 144.370. Structure annealed in 48 s, f = 179.301. Structure annealed in 48 s, f = 151.034. Structure annealed in 48 s, f = 143.758. Structure annealed in 49 s, f = 131.617. Structure annealed in 49 s, f = 145.331. Structure annealed in 48 s, f = 153.474. Structure annealed in 49 s, f = 154.535. Structure annealed in 48 s, f = 208.814. Structure annealed in 49 s, f = 172.746. Structure annealed in 49 s, f = 146.091. Structure annealed in 49 s, f = 247.480. Structure annealed in 48 s, f = 135.197. Structure annealed in 48 s, f = 118.507. Structure annealed in 49 s, f = 139.114. Structure annealed in 48 s, f = 200.281. Structure annealed in 48 s, f = 155.271. Structure annealed in 49 s, f = 105.850. Structure annealed in 47 s, f = 129.469. Structure annealed in 48 s, f = 134.443. Structure annealed in 47 s, f = 153.993. Structure annealed in 48 s, f = 141.592. Structure annealed in 50 s, f = 130.630. Structure annealed in 49 s, f = 143.985. Structure annealed in 49 s, f = 138.664. Structure annealed in 48 s, f = 189.894. Structure annealed in 49 s, f = 147.102. Structure annealed in 50 s, f = 125.340. Structure annealed in 48 s, f = 148.070. Structure annealed in 47 s, f = 94.2656. Structure annealed in 49 s, f = 139.645. Structure annealed in 48 s, f = 150.235. Structure annealed in 50 s, f = 178.341. Structure annealed in 48 s, f = 160.552. Structure annealed in 48 s, f = 114.927. Structure annealed in 49 s, f = 137.034. Structure annealed in 48 s, f = 140.056. Structure annealed in 48 s, f = 142.367. Structure annealed in 48 s, f = 150.554. Structure annealed in 49 s, f = 150.851. 100 structures finished in 1226 s (12 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 94.27 43 72.0 1.95 60 51.9 0.50 52 829.3 48.11 2 104.85 40 73.3 2.39 93 66.8 0.70 54 920.5 49.20 3 105.85 41 71.5 2.21 83 63.0 0.58 59 958.6 53.74 4 108.38 42 72.8 2.52 100 70.2 0.70 52 833.0 56.45 5 109.19 46 81.6 1.91 83 63.9 0.64 55 867.5 52.63 6 109.47 49 80.7 1.94 93 64.3 0.73 55 849.9 41.80 7 114.31 44 76.8 2.57 100 65.1 0.66 54 847.0 49.06 8 115.02 44 78.6 2.07 82 60.7 0.69 54 941.4 53.03 9 116.27 53 84.6 2.01 90 65.6 0.72 56 895.5 48.45 10 118.51 44 78.5 2.53 111 73.3 0.68 51 975.9 51.55 11 119.29 50 86.0 1.57 102 68.2 0.83 65 1047.9 46.99 12 121.12 47 79.1 2.01 100 66.9 0.66 55 941.1 61.61 13 125.34 56 89.7 1.92 102 65.7 0.68 55 963.5 52.94 14 125.41 41 77.1 2.30 90 62.6 0.80 52 1008.8 56.58 15 126.78 59 87.5 1.97 110 73.0 0.78 58 943.9 41.64 16 127.74 53 86.6 1.68 132 80.9 0.74 57 974.6 44.68 17 129.25 49 78.8 1.75 116 71.3 0.62 53 1037.3 61.07 18 129.47 45 76.1 2.22 107 70.1 0.62 59 1090.6 56.39 19 130.63 49 86.9 1.80 113 74.5 0.78 56 972.5 46.80 20 131.60 50 83.7 3.13 126 77.6 0.74 53 877.8 45.25 Ave 118.14 47 80.1 2.12 100 67.8 0.69 55 938.8 50.90 +/- 10.12 5 5.4 0.36 16 6.3 0.08 3 72.4 5.58 Min 94.27 40 71.5 1.57 60 51.9 0.50 51 829.3 41.64 Max 131.60 59 89.7 3.13 132 80.9 0.83 65 1090.6 61.61 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 902 upper limits, 2073 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 38 with multiple assignment possibilities : 1018 with given assignment possibilities : 0 with unique volume contribution : 409 with multiple volume contributions : 647 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 824 with assignment : 1073 with unique assignment : 509 with multiple assignment : 564 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 : 1073 Atoms with eliminated volume contribution > 2.5: HG LEU 17 3.3 QD2 LEU 23 7.0 QD1 ILE 29 2.7 QB ALA 33 5.9 HA LYS+ 44 2.7 HA ILE 48 2.6 HA1 GLY 58 4.5 QG2 VAL 62 2.6 HN LYS+ 66 3.9 HA ILE 68 4.9 QD1 ILE 68 2.7 HB3 SER 69 3.9 QB ALA 70 2.5 HA VAL 73 3.6 HG LEU 74 3.9 QD2 LEU 74 4.0 HB VAL 80 2.9 HB2 ARG+ 84 2.8 HG3 ARG+ 84 2.7 HA ASN 89 8.7 QG2 VAL 94 3.0 HA MET 97 3.8 QD1 ILE 100 4.0 QG2 ILE 101 5.1 QD1 ILE 101 6.0 QB ALA 103 4.0 HA THR 106 3.0 HG3 LYS+ 108 3.9 QG2 VAL 125 3.0 HB3 MET 126 2.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 47 with multiple volume contributions : 31 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 59 with multiple assignment : 26 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 36 with multiple assignment possibilities : 739 with given assignment possibilities : 0 with unique volume contribution : 394 with multiple volume contributions : 381 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 297 with assignment : 841 with unique assignment : 488 with multiple assignment : 353 with reference assignment : 710 with identical reference assignment : 447 with compatible reference assignment : 263 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 131 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 4.2 HN SER 69 2.7 HA ASN 89 6.4 HN THR 96 9.0 HN LYS+ 113 3.0 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2888 of 4864 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.06E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 287 of 4864 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1689 of 4864 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.68E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4864 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2696 of 4546 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.14E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 807 upper limits added, 3/142 at lower/upper bound, average 4.70 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 807 upper limits, 1542 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 114 14.1% 4.00-4.99 A: 368 45.6% 5.00-5.99 A: 312 38.7% 6.00- A: 0 0.0% All: 807 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 271 of 4546 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.86E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 60 upper limits added, 0/0 at lower/upper bound, average 4.17 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 60 upper limits, 89 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 22 36.7% 4.00-4.99 A: 38 63.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 60 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1579 of 4546 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.77E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 658 upper limits added, 0/40 at lower/upper bound, average 4.46 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 658 upper limits, 1084 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 122 18.5% 4.00-4.99 A: 430 65.3% 5.00-5.99 A: 104 15.8% 6.00- A: 0 0.0% All: 658 100.0% - candid: distance delete 1084 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 807 upper limits, 1542 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 60 upper limits, 89 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 658 upper limits, 1084 assignments. - candid: distance unique 146 duplicate distance constraints deleted. - candid: distance multiple 456 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 863 upper limits, 1694 assignments. - candid: caltab Distance constraints: -2.99 A: 8 0.9% 3.00-3.99 A: 138 16.0% 4.00-4.99 A: 466 54.0% 5.00-5.99 A: 251 29.1% 6.00- A: 0 0.0% All: 863 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 863 upper limits, 1694 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 44 s, f = 119.580. Structure annealed in 44 s, f = 104.127. Structure annealed in 45 s, f = 159.875. Structure annealed in 45 s, f = 118.019. Structure annealed in 45 s, f = 125.529. Structure annealed in 44 s, f = 127.482. Structure annealed in 44 s, f = 123.042. Structure annealed in 44 s, f = 156.286. Structure annealed in 45 s, f = 107.339. Structure annealed in 46 s, f = 118.660. Structure annealed in 45 s, f = 113.061. Structure annealed in 44 s, f = 114.374. Structure annealed in 44 s, f = 114.088. Structure annealed in 44 s, f = 98.5751. Structure annealed in 45 s, f = 96.8520. Structure annealed in 44 s, f = 94.5408. Structure annealed in 46 s, f = 101.359. Structure annealed in 45 s, f = 139.506. Structure annealed in 45 s, f = 125.114. Structure annealed in 46 s, f = 122.413. Structure annealed in 46 s, f = 70.0267. Structure annealed in 44 s, f = 95.3566. Structure annealed in 45 s, f = 115.757. Structure annealed in 44 s, f = 93.1950. Structure annealed in 44 s, f = 124.596. Structure annealed in 45 s, f = 85.6185. Structure annealed in 44 s, f = 80.9234. Structure annealed in 45 s, f = 96.2338. Structure annealed in 46 s, f = 109.783. Structure annealed in 45 s, f = 105.911. Structure annealed in 44 s, f = 90.4584. Structure annealed in 45 s, f = 117.160. Structure annealed in 44 s, f = 94.7225. Structure annealed in 44 s, f = 100.751. Structure annealed in 45 s, f = 98.9824. Structure annealed in 44 s, f = 100.096. Structure annealed in 45 s, f = 123.728. Structure annealed in 44 s, f = 104.528. Structure annealed in 44 s, f = 102.871. Structure annealed in 45 s, f = 116.214. Structure annealed in 44 s, f = 87.6333. Structure annealed in 45 s, f = 114.545. Structure annealed in 45 s, f = 118.159. Structure annealed in 45 s, f = 137.751. Structure annealed in 44 s, f = 125.040. Structure annealed in 45 s, f = 127.779. Structure annealed in 45 s, f = 105.998. Structure annealed in 45 s, f = 126.266. Structure annealed in 44 s, f = 93.6928. Structure annealed in 45 s, f = 104.202. Structure annealed in 45 s, f = 101.217. Structure annealed in 45 s, f = 102.507. Structure annealed in 45 s, f = 107.706. Structure annealed in 45 s, f = 98.9166. Structure annealed in 45 s, f = 139.859. Structure annealed in 44 s, f = 101.682. Structure annealed in 45 s, f = 161.656. Structure annealed in 44 s, f = 94.7458. Structure annealed in 44 s, f = 129.501. Structure annealed in 45 s, f = 91.1648. Structure annealed in 45 s, f = 133.163. Structure annealed in 44 s, f = 97.1610. Structure annealed in 44 s, f = 100.241. Structure annealed in 46 s, f = 150.099. Structure annealed in 44 s, f = 87.5138. Structure annealed in 45 s, f = 75.5563. Structure annealed in 46 s, f = 97.2848. Structure annealed in 46 s, f = 124.380. Structure annealed in 44 s, f = 87.5314. Structure annealed in 45 s, f = 99.2487. Structure annealed in 44 s, f = 75.8264. Structure annealed in 44 s, f = 108.740. Structure annealed in 44 s, f = 113.583. Structure annealed in 46 s, f = 103.345. Structure annealed in 45 s, f = 106.781. Structure annealed in 45 s, f = 108.496. Structure annealed in 46 s, f = 93.0450. Structure annealed in 44 s, f = 80.1439. Structure annealed in 44 s, f = 110.436. Structure annealed in 44 s, f = 120.587. Structure annealed in 45 s, f = 97.8565. Structure annealed in 44 s, f = 111.344. Structure annealed in 45 s, f = 143.153. Structure annealed in 44 s, f = 113.262. Structure annealed in 44 s, f = 125.531. Structure annealed in 44 s, f = 129.254. Structure annealed in 45 s, f = 134.721. Structure annealed in 44 s, f = 93.8533. Structure annealed in 45 s, f = 90.8860. Structure annealed in 44 s, f = 133.418. Structure annealed in 46 s, f = 94.9550. Structure annealed in 44 s, f = 114.232. Structure annealed in 46 s, f = 144.375. Structure annealed in 46 s, f = 84.5719. Structure annealed in 44 s, f = 113.315. Structure annealed in 44 s, f = 113.099. Structure annealed in 46 s, f = 96.9456. Structure annealed in 45 s, f = 88.8968. Structure annealed in 46 s, f = 107.179. Structure annealed in 45 s, f = 95.0782. 100 structures finished in 1123 s (11 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 70.03 71 58.5 1.35 57 46.0 0.72 43 702.0 46.31 2 75.56 79 62.7 1.50 54 47.2 0.60 41 683.2 48.40 3 75.83 88 64.8 1.34 67 51.0 0.69 50 815.0 48.42 4 80.14 80 59.8 1.51 56 42.0 0.69 51 876.5 54.29 5 80.92 80 60.8 2.02 64 48.6 0.82 45 747.9 50.10 6 84.57 89 65.4 1.42 72 55.0 0.67 45 820.7 54.57 7 85.62 79 61.4 1.87 66 50.0 0.63 50 851.2 35.79 8 87.51 87 66.8 2.08 64 49.6 0.69 54 863.8 46.66 9 87.53 94 70.8 1.89 89 60.8 0.62 51 760.3 36.43 10 87.63 72 56.1 1.26 54 40.4 0.57 55 1064.9 49.15 11 88.90 83 68.2 1.43 89 59.6 0.80 43 711.9 62.45 12 90.46 72 61.3 1.89 63 47.2 0.72 55 980.9 46.72 13 90.89 91 68.4 1.66 77 55.7 0.76 50 828.4 35.42 14 91.16 82 64.5 1.60 67 52.3 0.69 61 933.8 54.80 15 93.04 81 65.7 2.13 72 52.5 0.54 55 890.0 48.49 16 93.19 83 68.4 1.62 77 51.7 0.73 50 848.0 42.71 17 93.69 84 69.9 1.95 65 52.4 0.50 46 785.8 64.83 18 93.85 80 63.1 1.51 60 49.5 0.47 47 872.5 73.37 19 94.54 106 74.9 1.55 95 62.5 0.73 46 726.3 43.36 20 94.72 86 66.2 1.77 101 64.7 0.74 47 748.5 42.55 Ave 86.99 83 64.9 1.67 70 51.9 0.67 49 825.6 49.24 +/- 6.96 8 4.4 0.26 13 6.2 0.09 5 95.1 9.40 Min 70.03 71 56.1 1.26 54 40.4 0.47 41 683.2 35.42 Max 94.72 106 74.9 2.13 101 64.7 0.82 61 1064.9 73.37 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 863 upper limits, 1694 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 38 with multiple assignment possibilities : 1018 with given assignment possibilities : 0 with unique volume contribution : 486 with multiple volume contributions : 570 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 830 with assignment : 1067 with unique assignment : 575 with multiple assignment : 492 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1067 Atoms with eliminated volume contribution > 2.5: HG LEU 17 3.0 QD2 LEU 23 6.0 QD1 ILE 29 2.9 QB ALA 33 6.1 HB3 PRO 35 2.6 HA LYS+ 44 4.3 HA1 GLY 58 5.5 HA PRO 59 2.6 QG2 VAL 62 2.7 HN LYS+ 66 3.9 HA ILE 68 2.9 HB3 SER 69 3.9 HA VAL 73 3.1 HG LEU 74 5.2 HG3 ARG+ 84 3.0 HB2 PRO 86 4.2 HA ASN 89 8.9 QG2 VAL 94 2.9 HB3 MET 97 3.0 QD1 ILE 100 4.0 QG2 ILE 101 5.2 QD1 ILE 101 4.7 QB ALA 103 5.0 HG3 LYS+ 108 3.0 HB3 ASP- 115 3.0 QG2 VAL 125 3.0 HB3 MET 126 2.6 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 48 with multiple volume contributions : 30 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 58 with multiple assignment : 27 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 58 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 36 with multiple assignment possibilities : 739 with given assignment possibilities : 0 with unique volume contribution : 445 with multiple volume contributions : 330 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 305 with assignment : 833 with unique assignment : 531 with multiple assignment : 302 with reference assignment : 710 with identical reference assignment : 483 with compatible reference assignment : 224 with incompatible reference assignment : 2 with additional reference assignment : 1 with additional assignment : 124 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 3.5 HN SER 69 2.6 HN SER 77 2.9 HA ASN 89 7.5 HN THR 96 9.0 HN MET 97 3.0 HB VAL 99 2.6 HN LYS+ 113 4.0 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2675 of 4508 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.99E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 279 of 4508 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.50E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1554 of 4508 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.86E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4508 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2519 of 4266 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.44E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 795 upper limits added, 3/154 at lower/upper bound, average 4.75 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 795 upper limits, 1353 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.5% 3.00-3.99 A: 94 11.8% 4.00-4.99 A: 349 43.9% 5.00-5.99 A: 340 42.8% 6.00- A: 0 0.0% All: 795 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 268 of 4266 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.45E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 60 upper limits added, 0/0 at lower/upper bound, average 4.45 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 60 upper limits, 86 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 11 18.3% 4.00-4.99 A: 39 65.0% 5.00-5.99 A: 10 16.7% 6.00- A: 0 0.0% All: 60 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1479 of 4266 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.13E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 649 upper limits added, 0/49 at lower/upper bound, average 4.58 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 649 upper limits, 975 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 84 12.9% 4.00-4.99 A: 416 64.1% 5.00-5.99 A: 147 22.7% 6.00- A: 0 0.0% All: 649 100.0% - candid: distance delete 975 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 795 upper limits, 1353 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 60 upper limits, 86 assignments. - candid: distance unique 69 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 649 upper limits, 975 assignments. - candid: distance unique 165 duplicate distance constraints deleted. - candid: distance multiple 466 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 804 upper limits, 1402 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.9% 3.00-3.99 A: 85 10.6% 4.00-4.99 A: 418 52.0% 5.00-5.99 A: 294 36.6% 6.00- A: 0 0.0% All: 804 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 804 upper limits, 1402 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 77.3514. Structure annealed in 42 s, f = 88.7678. Structure annealed in 43 s, f = 76.7130. Structure annealed in 41 s, f = 59.0165. Structure annealed in 42 s, f = 86.2019. Structure annealed in 43 s, f = 65.1208. Structure annealed in 42 s, f = 73.5609. Structure annealed in 42 s, f = 66.3753. Structure annealed in 42 s, f = 79.4555. Structure annealed in 42 s, f = 96.9068. Structure annealed in 42 s, f = 61.5054. Structure annealed in 42 s, f = 52.9466. Structure annealed in 43 s, f = 93.2953. Structure annealed in 42 s, f = 88.4345. Structure annealed in 43 s, f = 89.3405. Structure annealed in 43 s, f = 61.0582. Structure annealed in 43 s, f = 86.1503. Structure annealed in 42 s, f = 51.6447. Structure annealed in 43 s, f = 109.438. Structure annealed in 44 s, f = 58.0928. Structure annealed in 42 s, f = 74.9503. Structure annealed in 42 s, f = 105.640. Structure annealed in 42 s, f = 98.0049. Structure annealed in 42 s, f = 64.3762. Structure annealed in 43 s, f = 69.9656. Structure annealed in 42 s, f = 51.4946. Structure annealed in 43 s, f = 105.223. Structure annealed in 43 s, f = 112.816. Structure annealed in 43 s, f = 106.141. Structure annealed in 42 s, f = 112.781. Structure annealed in 42 s, f = 61.4716. Structure annealed in 41 s, f = 103.364. Structure annealed in 43 s, f = 58.1682. Structure annealed in 43 s, f = 70.3934. Structure annealed in 43 s, f = 62.3097. Structure annealed in 42 s, f = 113.036. Structure annealed in 42 s, f = 87.1861. Structure annealed in 42 s, f = 73.9242. Structure annealed in 41 s, f = 89.8324. Structure annealed in 43 s, f = 62.8023. Structure annealed in 42 s, f = 80.3686. Structure annealed in 42 s, f = 76.3653. Structure annealed in 42 s, f = 70.5043. Structure annealed in 42 s, f = 78.4449. Structure annealed in 43 s, f = 55.1192. Structure annealed in 43 s, f = 77.8653. Structure annealed in 42 s, f = 86.8658. Structure annealed in 42 s, f = 61.2526. Structure annealed in 42 s, f = 75.1207. Structure annealed in 42 s, f = 95.8412. Structure annealed in 42 s, f = 54.2967. Structure annealed in 43 s, f = 44.0915. Structure annealed in 43 s, f = 80.1091. Structure annealed in 42 s, f = 130.670. Structure annealed in 42 s, f = 69.5264. Structure annealed in 42 s, f = 75.1866. Structure annealed in 41 s, f = 66.9162. Structure annealed in 42 s, f = 153.197. Structure annealed in 43 s, f = 85.1662. Structure annealed in 41 s, f = 54.4568. Structure annealed in 42 s, f = 103.101. Structure annealed in 42 s, f = 72.0515. Structure annealed in 42 s, f = 141.128. Structure annealed in 41 s, f = 89.8244. Structure annealed in 42 s, f = 63.7611. Structure annealed in 43 s, f = 56.1446. Structure annealed in 42 s, f = 93.9982. Structure annealed in 43 s, f = 121.912. Structure annealed in 42 s, f = 100.910. Structure annealed in 42 s, f = 153.139. Structure annealed in 42 s, f = 98.9323. Structure annealed in 42 s, f = 89.6867. Structure annealed in 43 s, f = 115.511. Structure annealed in 43 s, f = 81.9445. Structure annealed in 43 s, f = 67.0336. Structure annealed in 43 s, f = 91.6408. Structure annealed in 42 s, f = 69.6087. Structure annealed in 43 s, f = 70.3490. Structure annealed in 42 s, f = 57.2121. Structure annealed in 41 s, f = 103.535. Structure annealed in 42 s, f = 77.6159. Structure annealed in 42 s, f = 102.524. Structure annealed in 43 s, f = 66.6798. Structure annealed in 42 s, f = 88.1977. Structure annealed in 43 s, f = 74.0175. Structure annealed in 41 s, f = 82.3233. Structure annealed in 42 s, f = 124.134. Structure annealed in 42 s, f = 65.8709. Structure annealed in 43 s, f = 121.487. Structure annealed in 41 s, f = 68.6558. Structure annealed in 43 s, f = 113.487. Structure annealed in 43 s, f = 115.606. Structure annealed in 42 s, f = 86.8760. Structure annealed in 42 s, f = 96.5675. Structure annealed in 42 s, f = 76.9586. Structure annealed in 42 s, f = 109.243. Structure annealed in 43 s, f = 82.0000. Structure annealed in 42 s, f = 112.014. Structure annealed in 43 s, f = 97.2629. Structure annealed in 42 s, f = 108.376. 100 structures finished in 1059 s (10 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 44.09 118 44.2 1.17 29 31.9 0.55 40 621.7 35.48 2 51.49 113 47.2 1.34 36 31.6 0.51 40 611.6 35.27 3 51.64 115 46.1 2.16 26 30.6 0.44 43 643.6 39.92 4 52.95 101 44.2 1.45 42 33.9 0.63 36 586.5 41.80 5 54.30 126 48.8 1.16 54 42.0 0.51 48 664.3 32.48 6 54.46 127 51.8 1.26 37 38.4 0.53 46 677.9 35.68 7 55.12 124 48.8 1.50 42 35.1 0.48 41 659.7 42.47 8 56.14 103 41.8 1.89 45 37.7 0.44 42 691.2 45.72 9 57.21 124 48.1 1.46 41 41.0 0.61 45 715.1 33.50 10 58.09 119 48.4 1.37 48 41.4 0.64 40 653.0 47.90 11 58.17 118 48.8 1.29 40 37.2 0.45 48 727.7 48.59 12 59.02 128 49.6 1.41 59 44.1 0.58 38 644.8 48.88 13 61.06 129 52.0 1.40 52 36.5 0.48 36 624.8 54.70 14 61.25 131 54.6 1.70 49 39.8 0.47 42 695.2 40.02 15 61.47 128 50.2 1.62 43 35.3 0.54 44 764.3 57.35 16 61.51 115 48.0 1.39 52 44.1 0.60 42 634.8 51.91 17 62.31 103 42.1 1.34 29 31.9 0.59 43 749.3 66.53 18 62.80 117 48.1 1.67 53 41.3 0.51 47 762.4 34.81 19 63.76 130 54.7 1.33 58 42.2 0.56 38 628.0 39.08 20 64.38 121 48.1 1.34 50 42.5 0.78 44 769.2 40.83 Ave 57.56 120 48.3 1.46 44 37.9 0.55 42 676.3 43.65 +/- 4.99 9 3.4 0.24 9 4.3 0.08 4 54.2 8.78 Min 44.09 101 41.8 1.16 26 30.6 0.44 36 586.5 32.48 Max 64.38 131 54.7 2.16 59 44.1 0.78 48 769.2 66.53 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 804 upper limits, 1402 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 38 with multiple assignment possibilities : 1018 with given assignment possibilities : 0 with unique volume contribution : 545 with multiple volume contributions : 511 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 836 with assignment : 1061 with unique assignment : 621 with multiple assignment : 440 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 : 1061 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.9 QD2 LEU 17 2.7 HE3 LYS+ 20 2.6 QD2 LEU 23 7.0 QB ALA 33 7.4 HB3 PRO 35 2.8 HA LYS+ 44 4.7 HA ILE 48 3.8 HB ILE 48 2.8 HA1 GLY 58 4.7 QG2 VAL 62 2.6 HN LYS+ 66 3.9 HA ILE 68 2.9 HB3 SER 69 3.9 HA VAL 73 2.7 HG LEU 74 5.0 HG3 ARG+ 84 4.3 HB2 PRO 86 4.2 HB2 SER 88 3.0 HA ASN 89 10.0 QG2 VAL 94 2.8 HA MET 97 4.4 HB3 MET 97 2.6 HB VAL 99 2.6 QD1 ILE 100 5.0 QG2 ILE 101 5.0 QD1 ILE 101 4.5 QB ALA 103 4.5 HG3 LYS+ 108 2.9 HB3 ASP- 115 3.0 QG2 VAL 125 3.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 56 with multiple volume contributions : 22 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 156 with assignment : 85 with unique assignment : 66 with multiple assignment : 19 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 : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 36 with multiple assignment possibilities : 739 with given assignment possibilities : 0 with unique volume contribution : 505 with multiple volume contributions : 270 eliminated by violation filter : 0 Peaks: selected : 1138 without assignment : 307 with assignment : 831 with unique assignment : 583 with multiple assignment : 248 with reference assignment : 710 with identical reference assignment : 525 with compatible reference assignment : 182 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 121 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 4.0 HN SER 69 2.6 HN SER 77 2.8 HA ASN 89 6.9 HN THR 96 7.9 HN MET 97 3.0 HB VAL 99 2.6 HN LYS+ 113 3.9 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2532 of 4265 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.53E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 268 of 4265 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.51E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1465 of 4265 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.29E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4265 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 2415 of 4087 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.63E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 784 upper limits added, 2/214 at lower/upper bound, average 4.91 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 784 upper limits, 1238 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 56 7.1% 4.00-4.99 A: 317 40.4% 5.00-5.99 A: 405 51.7% 6.00- A: 0 0.0% All: 784 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 262 of 4087 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.31E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/6 at lower/upper bound, average 4.81 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 65 upper limits, 85 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 9.2% 4.00-4.99 A: 33 50.8% 5.00-5.99 A: 26 40.0% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1410 of 4087 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.29E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 648 upper limits added, 0/175 at lower/upper bound, average 5.04 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 648 upper limits, 905 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 22 3.4% 4.00-4.99 A: 245 37.8% 5.00-5.99 A: 381 58.8% 6.00- A: 0 0.0% All: 648 100.0% - candid: distance delete 905 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 784 upper limits, 1238 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 65 upper limits, 85 assignments. - candid: distance unique 83 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 648 upper limits, 905 assignments. - candid: distance unique 179 duplicate distance constraints deleted. - candid: distance multiple 491 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 744 upper limits, 1206 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 32 4.3% 4.00-4.99 A: 273 36.7% 5.00-5.99 A: 435 58.5% 6.00- A: 0 0.0% All: 744 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 744 upper limits, 1206 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 72.0061. Structure annealed in 40 s, f = 89.5073. Structure annealed in 39 s, f = 69.8370. Structure annealed in 40 s, f = 46.7558. Structure annealed in 40 s, f = 60.8957. Structure annealed in 39 s, f = 40.7282. Structure annealed in 41 s, f = 58.4809. Structure annealed in 39 s, f = 34.1286. Structure annealed in 40 s, f = 44.0662. Structure annealed in 40 s, f = 98.9941. Structure annealed in 40 s, f = 30.9784. Structure annealed in 40 s, f = 102.192. Structure annealed in 40 s, f = 59.8422. Structure annealed in 41 s, f = 54.3240. Structure annealed in 41 s, f = 172.788. Structure annealed in 40 s, f = 51.5504. Structure annealed in 40 s, f = 30.0669. Structure annealed in 40 s, f = 73.1710. Structure annealed in 40 s, f = 91.3829. Structure annealed in 40 s, f = 60.9105. Structure annealed in 40 s, f = 62.2438. Structure annealed in 40 s, f = 34.3782. Structure annealed in 40 s, f = 65.3243. Structure annealed in 40 s, f = 63.2856. Structure annealed in 40 s, f = 73.5185. Structure annealed in 40 s, f = 70.6008. Structure annealed in 39 s, f = 32.0270. Structure annealed in 40 s, f = 62.7870. Structure annealed in 41 s, f = 79.5804. Structure annealed in 40 s, f = 42.3434. Structure annealed in 40 s, f = 43.8167. Structure annealed in 40 s, f = 79.5464. Structure annealed in 40 s, f = 29.4967. Structure annealed in 39 s, f = 65.8218. Structure annealed in 40 s, f = 63.3198. Structure annealed in 40 s, f = 57.5510. Structure annealed in 42 s, f = 42.9196. Structure annealed in 40 s, f = 77.1268. Structure annealed in 41 s, f = 51.1339. Structure annealed in 40 s, f = 54.3439. Structure annealed in 40 s, f = 70.8017. Structure annealed in 40 s, f = 34.3991. Structure annealed in 40 s, f = 46.5535. Structure annealed in 40 s, f = 56.8352. Structure annealed in 39 s, f = 46.6345. Structure annealed in 40 s, f = 49.5336. Structure annealed in 40 s, f = 64.3794. Structure annealed in 40 s, f = 83.2887. Structure annealed in 40 s, f = 79.7174. Structure annealed in 40 s, f = 58.7393. Structure annealed in 40 s, f = 36.4067. Structure annealed in 40 s, f = 42.8618. Structure annealed in 39 s, f = 29.4522. Structure annealed in 40 s, f = 32.8108. Structure annealed in 40 s, f = 61.6468. Structure annealed in 40 s, f = 31.2318. Structure annealed in 41 s, f = 42.3094. Structure annealed in 40 s, f = 52.1783. Structure annealed in 41 s, f = 89.9876. Structure annealed in 40 s, f = 78.3050. Structure annealed in 40 s, f = 54.2943. Structure annealed in 40 s, f = 87.9113. Structure annealed in 40 s, f = 32.9879. Structure annealed in 40 s, f = 68.7072. Structure annealed in 40 s, f = 83.5153. Structure annealed in 40 s, f = 44.1289. Structure annealed in 39 s, f = 69.6486. Structure annealed in 40 s, f = 50.4532. Structure annealed in 40 s, f = 61.4712. Structure annealed in 40 s, f = 38.1316. Structure annealed in 41 s, f = 86.3998. Structure annealed in 41 s, f = 60.9323. Structure annealed in 40 s, f = 63.9833. Structure annealed in 40 s, f = 31.2574. Structure annealed in 40 s, f = 29.2502. Structure annealed in 40 s, f = 43.7743. Structure annealed in 40 s, f = 75.4046. Structure annealed in 40 s, f = 54.5036. Structure annealed in 41 s, f = 73.9806. Structure annealed in 40 s, f = 49.7003. Structure annealed in 40 s, f = 97.2593. Structure annealed in 41 s, f = 34.4189. Structure annealed in 40 s, f = 39.7454. Structure annealed in 40 s, f = 31.4865. Structure annealed in 42 s, f = 89.5163. Structure annealed in 39 s, f = 43.6381. Structure annealed in 40 s, f = 72.5848. Structure annealed in 40 s, f = 46.8734. Structure annealed in 39 s, f = 37.5947. Structure annealed in 40 s, f = 48.3581. Structure annealed in 40 s, f = 74.1970. Structure annealed in 41 s, f = 48.9029. Structure annealed in 40 s, f = 73.6709. Structure annealed in 39 s, f = 34.9340. Structure annealed in 40 s, f = 63.6677. Structure annealed in 39 s, f = 35.5261. Structure annealed in 40 s, f = 40.1745. Structure annealed in 41 s, f = 48.1147. Structure annealed in 41 s, f = 32.4095. Structure annealed in 40 s, f = 68.7385. 100 structures finished in 1005 s (10 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.25 71 26.3 0.92 17 24.6 0.82 26 411.8 45.95 2 29.45 75 27.6 1.00 20 22.7 0.45 31 469.6 42.66 3 29.50 81 27.8 0.80 25 24.4 0.40 31 481.1 38.07 4 30.07 82 27.3 1.03 23 22.9 0.40 35 545.3 32.13 5 30.98 69 25.0 0.92 21 25.8 0.37 33 541.4 34.91 6 31.23 68 27.6 1.17 20 26.2 0.39 29 490.9 32.63 7 31.26 86 30.1 0.84 21 25.7 0.50 33 505.8 35.89 8 31.49 92 30.4 0.81 26 28.5 0.53 27 425.8 35.34 9 32.03 70 26.7 1.05 22 22.8 0.48 29 538.0 34.39 10 32.41 71 26.8 1.27 16 21.7 0.40 35 555.0 39.82 11 32.81 91 27.1 0.72 25 25.6 0.41 32 576.9 44.34 12 32.99 90 31.6 1.15 24 27.4 0.41 28 463.7 34.13 13 34.13 87 29.5 1.48 32 29.0 0.46 32 489.6 30.68 14 34.38 75 28.6 1.03 22 26.1 0.42 31 539.7 34.04 15 34.40 73 27.8 0.95 20 25.0 0.44 40 617.6 40.36 16 34.42 84 30.1 0.99 25 26.6 0.53 35 533.1 35.93 17 34.93 79 29.1 1.15 25 30.7 0.50 43 563.8 32.10 18 35.53 86 31.2 1.25 31 29.5 0.46 33 468.2 35.48 19 36.41 74 28.0 1.24 15 21.8 0.41 33 577.9 39.26 20 37.59 89 35.0 1.01 30 29.3 0.45 32 520.4 33.51 Ave 32.76 80 28.7 1.04 23 25.8 0.46 32 515.8 36.58 +/- 2.35 8 2.2 0.18 5 2.6 0.09 4 51.7 4.14 Min 29.25 68 25.0 0.72 15 21.7 0.37 26 411.8 30.68 Max 37.59 92 35.0 1.48 32 30.7 0.82 43 617.6 45.95 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - candid: read cor cycle6.cor DG coordinate file "cycle6.cor" read, 20 conformers. - candid: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 744 upper limits, 1206 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 16. Chemical shift list "at3g01050.prot" read, 1102 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1138 peaks, 730 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3276 peaks set. - candid:loadlists: peaks select none 0 of 3276 peaks, 0 of 3276 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3276 peaks deleted. - candid:loadlists: peaks select "! *, *" 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 38 with multiple assignment possibilities : 1018 with given assignment possibilities : 0 with unique volume contribution : 1036 with multiple volume contributions : 0 eliminated by violation filter : 20 Peaks: selected : 1897 without assignment : 889 with assignment : 1008 with unique assignment : 1008 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 : 1008 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.6 QD2 LEU 17 3.3 QD2 LEU 23 6.3 QB ALA 33 6.7 HA LYS+ 44 5.6 HA ILE 48 4.5 HB ILE 48 2.8 HA1 GLY 58 3.3 HA PRO 59 2.9 QG2 VAL 62 4.4 HN LYS+ 66 3.1 HA ILE 68 2.9 QD1 ILE 68 4.2 HB3 SER 69 3.4 HG LEU 74 6.1 QD1 LEU 74 3.4 HG3 ARG+ 84 4.0 HB2 PRO 86 5.2 HB2 SER 88 2.9 HA ASN 89 9.9 QG2 VAL 94 2.8 HA MET 97 3.9 QD1 ILE 100 4.5 QG2 ILE 101 6.9 QD1 ILE 101 5.1 QB ALA 103 5.0 HG3 LYS+ 108 3.5 HB3 ASP- 115 2.9 QG2 VAL 125 2.7 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 78 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 83 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 : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 36 with multiple assignment possibilities : 739 with given assignment possibilities : 0 with unique volume contribution : 761 with multiple volume contributions : 0 eliminated by violation filter : 14 Peaks: selected : 1138 without assignment : 327 with assignment : 811 with unique assignment : 811 with multiple assignment : 0 with reference assignment : 710 with identical reference assignment : 672 with compatible reference assignment : 0 with incompatible reference assignment : 34 with additional reference assignment : 4 with additional assignment : 105 Atoms with eliminated volume contribution > 2.5: HA2 GLY 30 3.5 HN LYS+ 32 2.7 HN LEU 43 2.7 HA ILE 48 3.0 HB ILE 48 3.5 HA ASN 89 4.3 HN THR 96 7.9 HN MET 97 3.6 HN LYS+ 113 4.1 - candid: peaks select " ** list=1" 1897 of 3276 peaks, 1897 of 3276 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.53E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3276 peaks, 241 of 3276 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.54E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1138 of 3276 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.26E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3276 peaks deleted. - candid: peaks select ** 3276 of 3276 peaks, 3276 of 3276 assignments selected. - candid: peaks select " ** list=1" 1897 of 3276 peaks, 1897 of 3276 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 887 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.60E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 711 upper limits added, 2/185 at lower/upper bound, average 4.89 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 711 upper limits, 711 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 53 7.5% 4.00-4.99 A: 296 41.6% 5.00-5.99 A: 357 50.2% 6.00- A: 0 0.0% All: 711 100.0% - candid: peaks select " ** list=2" 241 of 3276 peaks, 241 of 3276 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 73 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 2.66E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 59 upper limits added, 0/10 at lower/upper bound, average 4.87 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 59 upper limits, 59 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 10.2% 4.00-4.99 A: 27 45.8% 5.00-5.99 A: 26 44.1% 6.00- A: 0 0.0% All: 59 100.0% - candid: peaks select " ** list=3" 1138 of 3276 peaks, 1138 of 3276 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1138 peaks, 746 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1138 peaks, 710 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.18E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 624 upper limits added, 0/150 at lower/upper bound, average 5.01 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 624 upper limits, 624 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 23 3.7% 4.00-4.99 A: 248 39.7% 5.00-5.99 A: 353 56.6% 6.00- A: 0 0.0% All: 624 100.0% - candid: distance delete 624 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 711 upper limits, 711 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 59 upper limits, 59 assignments. - candid: distance unique 131 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 624 upper limits, 624 assignments. - candid: distance unique 234 duplicate distance constraints deleted. - candid: distance multiple 432 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 597 upper limits, 597 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 32 5.4% 4.00-4.99 A: 232 38.9% 5.00-5.99 A: 329 55.1% 6.00- A: 0 0.0% All: 597 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 110 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 597 upper limits, 597 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 34 s, f = 38.6822. Structure annealed in 34 s, f = 37.9554. Structure annealed in 35 s, f = 50.7542. Structure annealed in 35 s, f = 28.3688. Structure annealed in 35 s, f = 33.9637. Structure annealed in 34 s, f = 21.6878. Structure annealed in 35 s, f = 95.2508. Structure annealed in 35 s, f = 76.2449. Structure annealed in 35 s, f = 18.5319. Structure annealed in 34 s, f = 23.4115. Structure annealed in 35 s, f = 53.9184. Structure annealed in 35 s, f = 21.8517. Structure annealed in 34 s, f = 24.6469. Structure annealed in 35 s, f = 30.5422. Structure annealed in 34 s, f = 35.0465. Structure annealed in 34 s, f = 21.8823. Structure annealed in 35 s, f = 39.1785. Structure annealed in 35 s, f = 29.4807. Structure annealed in 35 s, f = 27.6832. Structure annealed in 34 s, f = 57.2392. Structure annealed in 34 s, f = 26.9058. Structure annealed in 34 s, f = 25.6795. Structure annealed in 34 s, f = 57.8205. Structure annealed in 34 s, f = 26.0070. Structure annealed in 34 s, f = 37.9897. Structure annealed in 35 s, f = 56.2466. Structure annealed in 34 s, f = 25.3044. Structure annealed in 35 s, f = 31.9550. Structure annealed in 34 s, f = 23.7156. Structure annealed in 34 s, f = 36.7778. Structure annealed in 35 s, f = 77.9862. Structure annealed in 35 s, f = 31.2646. Structure annealed in 34 s, f = 22.7463. Structure annealed in 34 s, f = 23.4300. Structure annealed in 34 s, f = 21.8550. Structure annealed in 34 s, f = 39.3795. Structure annealed in 35 s, f = 19.8399. Structure annealed in 34 s, f = 27.8524. Structure annealed in 35 s, f = 41.0737. Structure annealed in 35 s, f = 35.9993. Structure annealed in 34 s, f = 25.0071. Structure annealed in 34 s, f = 48.9191. Structure annealed in 34 s, f = 25.6125. Structure annealed in 35 s, f = 50.4936. Structure annealed in 35 s, f = 36.4505. Structure annealed in 35 s, f = 47.1481. Structure annealed in 35 s, f = 35.5012. Structure annealed in 34 s, f = 27.0219. Structure annealed in 34 s, f = 32.8397. Structure annealed in 35 s, f = 69.6175. Structure annealed in 35 s, f = 136.915. Structure annealed in 34 s, f = 21.0200. Structure annealed in 36 s, f = 99.3456. Structure annealed in 36 s, f = 45.3820. Structure annealed in 34 s, f = 52.3284. Structure annealed in 35 s, f = 60.2865. Structure annealed in 35 s, f = 91.4572. Structure annealed in 35 s, f = 61.0331. Structure annealed in 35 s, f = 44.3527. Structure annealed in 35 s, f = 26.0416. Structure annealed in 34 s, f = 33.0190. Structure annealed in 36 s, f = 60.0551. Structure annealed in 35 s, f = 46.8345. Structure annealed in 34 s, f = 27.2429. Structure annealed in 35 s, f = 36.2093. Structure annealed in 34 s, f = 30.6529. Structure annealed in 34 s, f = 23.4852. Structure annealed in 35 s, f = 26.4461. Structure annealed in 35 s, f = 37.3801. Structure annealed in 36 s, f = 27.8383. Structure annealed in 36 s, f = 80.4957. Structure annealed in 35 s, f = 31.9770. Structure annealed in 34 s, f = 23.6653. Structure annealed in 35 s, f = 67.4580. Structure annealed in 35 s, f = 98.9136. Structure annealed in 35 s, f = 54.5908. Structure annealed in 35 s, f = 29.7388. Structure annealed in 34 s, f = 20.1617. Structure annealed in 35 s, f = 24.3853. Structure annealed in 35 s, f = 42.5223. Structure annealed in 35 s, f = 49.2343. Structure annealed in 35 s, f = 70.6091. Structure annealed in 34 s, f = 24.8899. Structure annealed in 35 s, f = 33.9493. Structure annealed in 35 s, f = 52.3659. Structure annealed in 35 s, f = 56.2255. Structure annealed in 34 s, f = 32.7056. Structure annealed in 35 s, f = 61.8827. Structure annealed in 35 s, f = 31.6153. Structure annealed in 34 s, f = 31.1041. Structure annealed in 34 s, f = 21.3345. Structure annealed in 35 s, f = 59.6110. Structure annealed in 34 s, f = 22.8613. Structure annealed in 35 s, f = 59.4538. Structure annealed in 34 s, f = 36.5406. Structure annealed in 35 s, f = 37.8417. Structure annealed in 34 s, f = 37.3257. Structure annealed in 35 s, f = 91.2196. Structure annealed in 35 s, f = 27.7496. Structure annealed in 35 s, f = 36.8248. 100 structures finished in 871 s (8 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.53 43 16.2 1.15 12 13.8 0.41 19 347.7 29.59 2 19.84 49 17.6 1.16 8 16.1 0.60 25 374.3 33.83 3 20.16 57 16.7 0.74 9 16.3 0.53 20 389.4 34.33 4 21.02 43 17.0 1.04 6 11.6 0.54 19 365.9 33.90 5 21.33 42 15.8 0.88 12 16.0 0.42 19 403.7 32.68 6 21.69 47 15.7 1.15 15 14.2 0.64 19 391.9 33.66 7 21.85 50 19.1 0.94 15 16.1 0.49 23 390.8 27.70 8 21.85 53 20.5 1.26 10 17.1 0.72 21 337.1 33.64 9 21.88 48 19.4 1.47 15 14.1 0.37 15 316.0 29.24 10 22.75 44 17.1 1.09 14 16.5 0.41 20 396.4 32.61 11 22.86 43 15.9 1.03 16 17.5 0.37 21 400.5 32.71 12 23.41 55 20.5 0.88 13 15.9 0.51 22 380.9 31.78 13 23.43 56 19.5 0.85 13 16.1 0.56 18 394.0 30.77 14 23.48 58 20.2 1.12 10 16.3 0.45 21 395.3 33.27 15 23.67 48 18.2 1.22 11 16.4 0.57 27 434.8 28.07 16 23.72 56 18.3 0.73 13 17.7 0.46 23 440.0 31.76 17 24.39 43 17.2 1.29 21 17.9 0.66 18 309.1 30.62 18 24.65 45 17.0 1.50 15 15.2 0.35 22 431.2 33.96 19 24.89 69 23.7 0.98 18 20.4 0.41 27 433.6 31.65 20 25.01 54 22.4 1.06 12 19.0 0.57 21 379.2 27.65 Ave 22.52 50 18.4 1.08 13 16.2 0.50 21 385.6 31.67 +/- 1.73 7 2.2 0.21 3 1.9 0.10 3 35.9 2.15 Min 18.53 42 15.7 0.73 6 11.6 0.35 15 309.1 27.65 Max 25.01 69 23.7 1.50 21 20.4 0.72 27 440.0 34.33 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>