___________________________________________________________________ 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, 1098 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, 1098 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, 1098 chemical shifts. - peakcheck: read peaks n15no_candid *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 LYS+ 20 1.035 1.345 0.310 1 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 4.176 4.287 0.378 8 HB VAL 73 1.970 1.809 0.174 2 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 4.682 4.685 0.464 17 HA THR 95 4.396 4.865 0.479 3 HB VAL 99 2.189 1.660 0.529 1 QG2 VAL 99 0.955 0.921 0.052 2 HA ALA 103 4.535 4.467 0.068 1 HN MET 118 8.062 8.246 0.195 6 16 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 8 1 -0.052 QG2 VAL 99 31 1 -0.216 HG LEU 74 45 1 -0.444 HA ASN 89 51 1 -0.034 HB3 GLU- 75 57 1 -0.068 HA ALA 103 61 1 0.081 HA ASN 89 84 1 0.058 HB3 ASP- 36 96 1 0.468 HA THR 95 97 1 0.222 HA VAL 73 161 1 0.110 HA ASN 89 163 1 0.479 HA THR 95 189 1 0.469 HA THR 95 201 1 -0.215 HG LEU 74 219 1 -0.148 HB VAL 73 228 1 -0.322 HA1 GLY 58 267 1 0.229 HG LEU 74 291 1 0.128 HA VAL 73 313 1 0.310 HG3 LYS+ 20 392 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 -0.392 HA ASN 89 497 1 0.124 HA ASN 89 507 1 0.094 HA VAL 73 510 1 -0.174 HB VAL 73 522 1 0.378 HA VAL 73 540 1 -0.529 HB VAL 99 555 1 0.206 HA VAL 73 609 2 0.184 HN MET 118 610 1 -0.464 HA ASN 89 611 1 0.181 HN MET 118 611 2 0.184 HN MET 118 613 2 0.184 HN MET 118 716 1 -0.118 HA LYS+ 44 770 1 0.098 HA ASN 89 772 1 0.220 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 1170 1 -0.184 HA ILE 48 1184 1 -0.309 HA ASN 89 1188 1 0.227 HA ASN 89 1189 1 -0.318 HA ASN 89 1203 1 0.193 HN MET 118 1203 2 0.195 HN MET 118 1204 1 0.101 HA ASN 89 1209 1 -0.306 HA ASN 89 64 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, 1098 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, 1098 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, 1098 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4354 of 7697 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.27E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 834 upper limits added, 14/0 at lower/upper bound, average 3.66 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 834 upper limits, 3229 assignments. - candid: caltab Distance constraints: -2.99 A: 99 11.9% 3.00-3.99 A: 513 61.5% 4.00-4.99 A: 217 26.0% 5.00-5.99 A: 5 0.6% 6.00- A: 0 0.0% All: 834 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 401 of 7697 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.03E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 72 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, 72 upper limits, 231 assignments. - candid: caltab Distance constraints: -2.99 A: 8 11.1% 3.00-3.99 A: 62 86.1% 4.00-4.99 A: 2 2.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2942 of 7697 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.21E+06 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 717 upper limits added, 1/32 at lower/upper bound, average 3.98 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 717 upper limits, 2511 assignments. - candid: caltab Distance constraints: -2.99 A: 16 2.2% 3.00-3.99 A: 383 53.4% 4.00-4.99 A: 279 38.9% 5.00-5.99 A: 39 5.4% 6.00- A: 0 0.0% All: 717 100.0% - candid: distance delete 2511 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 834 upper limits, 3229 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 72 upper limits, 231 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 717 upper limits, 2511 assignments. - candid: distance unique 64 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 377 of 1545 distance constraints, 1648 of 5772 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 377 constraints: 1 unchanged, 376 combined, 0 deleted. - candid: distance select "*, *" 1545 of 1545 distance constraints, 7529 of 7529 assignments selected. - candid: distance multiple 359 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1186 upper limits, 6615 assignments. - candid: caltab Distance constraints: -2.99 A: 137 11.6% 3.00-3.99 A: 781 65.9% 4.00-4.99 A: 255 21.5% 5.00-5.99 A: 13 1.1% 6.00- A: 0 0.0% All: 1186 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, 1186 upper limits, 6615 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 96 s, f = 636.310. Structure annealed in 98 s, f = 512.801. Structure annealed in 99 s, f = 718.355. Structure annealed in 96 s, f = 434.084. Structure annealed in 96 s, f = 492.327. Structure annealed in 95 s, f = 555.036. Structure annealed in 97 s, f = 556.494. Structure annealed in 95 s, f = 442.497. Structure annealed in 95 s, f = 554.125. Structure annealed in 97 s, f = 673.317. Structure annealed in 95 s, f = 572.859. Structure annealed in 97 s, f = 614.115. Structure annealed in 98 s, f = 652.302. Structure annealed in 99 s, f = 453.724. Structure annealed in 97 s, f = 607.491. Structure annealed in 99 s, f = 404.185. Structure annealed in 97 s, f = 518.717. Structure annealed in 94 s, f = 483.800. Structure annealed in 97 s, f = 688.104. Structure annealed in 97 s, f = 612.799. Structure annealed in 96 s, f = 517.333. Structure annealed in 98 s, f = 485.799. Structure annealed in 96 s, f = 510.623. Structure annealed in 94 s, f = 786.875. Structure annealed in 95 s, f = 683.365. Structure annealed in 96 s, f = 506.937. Structure annealed in 96 s, f = 568.413. Structure annealed in 96 s, f = 480.645. Structure annealed in 94 s, f = 356.197. Structure annealed in 95 s, f = 544.012. Structure annealed in 100 s, f = 530.679. Structure annealed in 92 s, f = 528.428. Structure annealed in 100 s, f = 498.818. Structure annealed in 102 s, f = 489.802. Structure annealed in 94 s, f = 386.225. Structure annealed in 98 s, f = 574.105. Structure annealed in 98 s, f = 419.667. Structure annealed in 96 s, f = 472.139. Structure annealed in 96 s, f = 409.651. Structure annealed in 96 s, f = 525.646. Structure annealed in 95 s, f = 507.494. Structure annealed in 94 s, f = 467.816. Structure annealed in 97 s, f = 535.177. Structure annealed in 94 s, f = 511.042. Structure annealed in 97 s, f = 499.220. Structure annealed in 97 s, f = 707.916. Structure annealed in 98 s, f = 409.765. Structure annealed in 95 s, f = 682.697. Structure annealed in 94 s, f = 613.233. Structure annealed in 97 s, f = 503.900. Structure annealed in 97 s, f = 534.106. Structure annealed in 98 s, f = 481.903. Structure annealed in 99 s, f = 527.812. Structure annealed in 96 s, f = 455.246. Structure annealed in 96 s, f = 547.576. Structure annealed in 97 s, f = 656.246. Structure annealed in 95 s, f = 601.793. Structure annealed in 92 s, f = 572.034. Structure annealed in 96 s, f = 540.445. Structure annealed in 95 s, f = 501.822. Structure annealed in 93 s, f = 478.091. Structure annealed in 95 s, f = 570.586. Structure annealed in 92 s, f = 560.754. Structure annealed in 97 s, f = 612.948. Structure annealed in 98 s, f = 629.550. Structure annealed in 96 s, f = 472.523. Structure annealed in 97 s, f = 594.478. Structure annealed in 100 s, f = 650.991. Structure annealed in 97 s, f = 594.492. Structure annealed in 95 s, f = 509.500. Structure annealed in 95 s, f = 453.219. Structure annealed in 98 s, f = 600.618. Structure annealed in 99 s, f = 483.267. Structure annealed in 98 s, f = 555.830. Structure annealed in 95 s, f = 557.251. Structure annealed in 96 s, f = 600.521. Structure annealed in 93 s, f = 574.354. Structure annealed in 96 s, f = 528.325. Structure annealed in 92 s, f = 428.708. Structure annealed in 92 s, f = 497.244. Structure annealed in 96 s, f = 530.879. Structure annealed in 94 s, f = 583.057. Structure annealed in 94 s, f = 384.534. Structure annealed in 97 s, f = 638.483. Structure annealed in 95 s, f = 486.569. Structure annealed in 97 s, f = 650.493. Structure annealed in 96 s, f = 591.487. Structure annealed in 99 s, f = 510.000. Structure annealed in 94 s, f = 516.716. Structure annealed in 95 s, f = 526.525. Structure annealed in 96 s, f = 541.253. Structure annealed in 96 s, f = 524.536. Structure annealed in 95 s, f = 497.614. Structure annealed in 97 s, f = 473.580. Structure annealed in 97 s, f = 450.566. Structure annealed in 94 s, f = 593.400. Structure annealed in 94 s, f = 778.157. Structure annealed in 97 s, f = 551.114. Structure annealed in 96 s, f = 487.245. Structure annealed in 96 s, f = 427.363. 100 structures finished in 2421 s (24 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 1 356.20 17 226.0 2.99 209 122.9 1.08 76 1625.9110.99 2 384.53 17 238.3 2.56 255 141.1 1.06 71 1588.9108.96 3 386.23 23 227.8 2.52 251 149.0 0.86 78 1778.4 80.55 4 404.19 30 231.6 3.05 241 137.8 0.77 71 1670.4139.17 5 409.65 24 261.2 2.84 269 144.5 1.06 70 1418.7 68.69 6 409.76 20 228.3 2.55 309 158.8 0.98 73 1817.5 78.16 7 419.67 25 249.7 3.22 248 140.1 0.77 78 1692.0 91.02 8 427.31 28 232.8 2.71 308 173.0 1.00 80 1853.0 64.47 9 428.71 23 246.4 3.41 306 161.3 0.96 66 1428.0 82.04 10 434.04 25 260.3 2.74 302 160.2 0.80 71 1745.0 72.81 11 442.50 26 255.8 3.27 295 164.2 0.92 69 1691.1 77.25 12 450.56 29 255.0 2.64 266 149.1 1.05 73 1986.6 78.84 13 453.22 27 267.9 2.94 302 166.6 1.02 67 1607.4 70.96 14 453.72 28 254.7 2.85 289 162.4 1.22 74 1810.2 72.87 15 455.25 30 258.5 3.16 306 177.4 1.04 67 1425.4 68.76 16 467.82 33 242.3 3.36 328 190.9 1.17 74 1673.6 84.83 17 472.12 33 261.4 2.45 321 172.9 0.88 76 2026.7 85.50 18 472.52 35 258.1 2.98 340 188.1 1.23 79 1677.7 60.40 19 473.58 24 265.8 2.76 344 188.9 1.03 69 1802.7 82.04 20 478.09 30 265.2 3.03 391 199.6 0.99 74 1626.0 85.44 Ave 433.98 26 249.4 2.90 294 162.4 0.99 73 1697.3 83.19 +/- 33.37 5 13.7 0.28 41 19.8 0.13 4 161.2 17.87 Min 356.20 17 226.0 2.45 209 122.9 0.77 66 1418.7 60.40 Max 478.09 35 267.9 3.41 391 199.6 1.23 80 2026.7139.17 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, 1186 upper limits, 6615 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, 1098 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, 1098 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, 1098 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 171 without assignment possibility : 684 with one assignment possibility : 42 with multiple assignment possibilities : 1000 with given assignment possibilities : 0 with unique volume contribution : 196 with multiple volume contributions : 846 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 851 with assignment : 1046 with unique assignment : 316 with multiple assignment : 730 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 : 1046 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 4.4 HB3 GLU- 18 2.8 QB ALA 33 5.9 HA LYS+ 44 4.5 HA ILE 48 2.8 HA1 GLY 58 6.2 HA PRO 59 2.7 QG2 VAL 62 3.6 HB3 SER 69 3.0 HA VAL 73 4.8 HG LEU 74 9.8 QD1 LEU 74 3.0 HG3 ARG+ 84 3.2 QG2 VAL 94 3.0 HA MET 97 3.1 HB3 MET 97 3.0 QD1 ILE 100 6.0 QG2 ILE 101 6.1 QD1 ILE 101 3.8 HB2 PRO 104 3.0 HD2 PRO 104 2.9 HA THR 106 2.6 HG3 LYS+ 108 6.3 HA PRO 116 2.9 HA VAL 125 3.1 QG2 VAL 125 3.0 HB3 MET 126 4.4 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 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 : 157 with assignment : 84 with unique assignment : 36 with multiple assignment : 48 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 : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 233 with one assignment possibility : 38 with multiple assignment possibilities : 743 with given assignment possibilities : 0 with unique volume contribution : 201 with multiple volume contributions : 580 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 294 with assignment : 841 with unique assignment : 302 with multiple assignment : 539 with reference assignment : 702 with identical reference assignment : 285 with compatible reference assignment : 391 with incompatible reference assignment : 20 with additional reference assignment : 6 with additional assignment : 145 Atoms with eliminated volume contribution > 2.5: HB ILE 48 4.1 HN ASN 89 5.0 HN THR 96 7.0 HN MET 97 3.0 HN LYS+ 113 4.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4422 of 7520 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.71E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 382 of 7520 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2716 of 7520 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.27E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 7520 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4171 of 7053 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.60E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 845 upper limits added, 1/482 at lower/upper bound, average 5.22 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 845 upper limits, 3057 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 21 2.5% 4.00-4.99 A: 174 20.6% 5.00-5.99 A: 647 76.6% 6.00- A: 0 0.0% All: 845 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 375 of 7053 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.63E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/0 at lower/upper bound, average 4.56 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 69 upper limits, 202 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.6% 4.00-4.99 A: 44 63.8% 5.00-5.99 A: 17 24.6% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2507 of 7053 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.85E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 695 upper limits added, 0/97 at lower/upper bound, average 4.80 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 695 upper limits, 2054 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 52 7.5% 4.00-4.99 A: 380 54.7% 5.00-5.99 A: 262 37.7% 6.00- A: 0 0.0% All: 695 100.0% - candid: distance delete 2054 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 845 upper limits, 3057 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 69 upper limits, 202 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 695 upper limits, 2054 assignments. - candid: distance unique 90 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 312 of 1492 distance constraints, 1440 of 5062 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 312 constraints: 0 unchanged, 312 combined, 0 deleted. - candid: distance select "*, *" 1492 of 1492 distance constraints, 6502 of 6502 assignments selected. - candid: distance multiple 558 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 934 upper limits, 5213 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.3% 3.00-3.99 A: 47 5.0% 4.00-4.99 A: 530 56.7% 5.00-5.99 A: 354 37.9% 6.00- A: 0 0.0% All: 934 100.0% - 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, 934 upper limits, 5213 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 66 s, f = 86.4926. Structure annealed in 65 s, f = 109.852. Structure annealed in 66 s, f = 84.2327. Structure annealed in 66 s, f = 69.8861. Structure annealed in 65 s, f = 71.2259. Structure annealed in 65 s, f = 87.9539. Structure annealed in 67 s, f = 84.7513. Structure annealed in 64 s, f = 91.2558. Structure annealed in 65 s, f = 70.6400. Structure annealed in 65 s, f = 72.0215. Structure annealed in 65 s, f = 81.8383. Structure annealed in 64 s, f = 74.6856. Structure annealed in 66 s, f = 83.1070. Structure annealed in 64 s, f = 76.3115. Structure annealed in 67 s, f = 59.5319. Structure annealed in 65 s, f = 51.9909. Structure annealed in 66 s, f = 91.8572. Structure annealed in 66 s, f = 165.719. Structure annealed in 66 s, f = 57.7835. Structure annealed in 66 s, f = 77.0796. Structure annealed in 65 s, f = 68.4225. Structure annealed in 66 s, f = 66.2891. Structure annealed in 65 s, f = 60.1783. Structure annealed in 65 s, f = 83.6387. Structure annealed in 67 s, f = 68.6198. Structure annealed in 65 s, f = 52.9860. Structure annealed in 65 s, f = 87.2344. Structure annealed in 66 s, f = 62.0211. Structure annealed in 67 s, f = 86.4156. Structure annealed in 66 s, f = 95.5166. Structure annealed in 66 s, f = 94.1137. Structure annealed in 65 s, f = 53.6881. Structure annealed in 68 s, f = 94.8053. Structure annealed in 68 s, f = 57.4135. Structure annealed in 67 s, f = 92.4664. Structure annealed in 66 s, f = 89.2882. Structure annealed in 65 s, f = 71.7195. Structure annealed in 67 s, f = 89.9653. Structure annealed in 66 s, f = 74.1986. Structure annealed in 64 s, f = 79.0919. Structure annealed in 67 s, f = 78.0298. Structure annealed in 67 s, f = 86.7151. Structure annealed in 66 s, f = 72.5559. Structure annealed in 66 s, f = 73.8320. Structure annealed in 66 s, f = 81.9610. Structure annealed in 65 s, f = 66.3851. Structure annealed in 66 s, f = 77.6807. Structure annealed in 67 s, f = 60.6076. Structure annealed in 67 s, f = 66.2809. Structure annealed in 66 s, f = 54.8296. Structure annealed in 66 s, f = 69.9348. Structure annealed in 65 s, f = 54.9531. Structure annealed in 66 s, f = 70.6391. Structure annealed in 65 s, f = 84.1685. Structure annealed in 65 s, f = 63.1853. Structure annealed in 66 s, f = 84.1572. Structure annealed in 67 s, f = 66.3360. Structure annealed in 66 s, f = 73.8910. Structure annealed in 65 s, f = 79.9244. Structure annealed in 67 s, f = 87.1227. Structure annealed in 67 s, f = 132.753. Structure annealed in 64 s, f = 50.9781. Structure annealed in 65 s, f = 58.4653. Structure annealed in 65 s, f = 76.1536. Structure annealed in 69 s, f = 110.826. Structure annealed in 66 s, f = 76.9261. Structure annealed in 66 s, f = 88.6926. Structure annealed in 66 s, f = 107.745. Structure annealed in 67 s, f = 85.5657. Structure annealed in 67 s, f = 76.5421. Structure annealed in 67 s, f = 85.5554. Structure annealed in 66 s, f = 88.6733. Structure annealed in 66 s, f = 70.8098. Structure annealed in 66 s, f = 73.4804. Structure annealed in 65 s, f = 99.6930. Structure annealed in 66 s, f = 68.0758. Structure annealed in 66 s, f = 57.8282. Structure annealed in 66 s, f = 55.7968. Structure annealed in 66 s, f = 70.4960. Structure annealed in 67 s, f = 78.1606. Structure annealed in 66 s, f = 87.0003. Structure annealed in 66 s, f = 69.1747. Structure annealed in 68 s, f = 60.3539. Structure annealed in 67 s, f = 80.2601. Structure annealed in 65 s, f = 76.7299. Structure annealed in 66 s, f = 68.4122. Structure annealed in 67 s, f = 92.8636. Structure annealed in 66 s, f = 69.2619. Structure annealed in 67 s, f = 100.664. Structure annealed in 66 s, f = 102.931. Structure annealed in 68 s, f = 64.7077. Structure annealed in 65 s, f = 85.2687. Structure annealed in 66 s, f = 110.524. Structure annealed in 65 s, f = 94.7723. Structure annealed in 65 s, f = 59.1537. Structure annealed in 65 s, f = 79.6991. Structure annealed in 67 s, f = 68.7923. Structure annealed in 66 s, f = 73.1355. Structure annealed in 68 s, f = 83.6359. Structure annealed in 66 s, f = 70.7259. 100 structures finished in 1654 s (16 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 50.98 9 43.0 1.64 28 30.8 0.38 44 681.3 30.06 2 51.99 9 50.7 1.65 30 33.6 0.49 42 562.6 28.04 3 52.99 6 47.0 1.67 35 37.3 0.51 42 608.4 39.63 4 53.69 4 40.5 2.30 32 36.6 0.63 39 716.1 44.06 5 54.83 7 48.6 1.65 40 41.5 0.53 48 691.5 33.56 6 54.95 10 51.3 1.67 35 36.1 0.53 46 611.1 30.98 7 55.80 7 48.1 2.01 48 43.4 0.48 50 685.9 34.81 8 57.41 10 53.6 1.55 36 37.5 0.47 40 593.2 39.53 9 57.78 6 43.4 1.58 35 34.7 0.51 36 719.2 41.30 10 57.83 13 44.1 1.35 34 36.1 0.41 41 690.7 44.88 11 58.47 6 52.2 1.70 42 43.1 0.55 48 704.3 33.81 12 59.16 9 49.3 1.70 31 36.1 0.57 43 723.4 36.73 13 59.53 6 44.5 1.64 34 34.7 0.49 37 747.8 58.21 14 60.18 12 51.3 1.60 39 38.3 0.45 48 707.9 30.58 15 60.35 8 51.6 1.66 42 42.5 0.48 40 582.0 44.18 16 60.61 8 54.4 1.69 49 45.0 0.46 40 658.9 31.84 17 62.02 12 47.5 1.65 44 35.3 0.56 46 761.8 48.87 18 63.18 11 55.7 1.73 37 39.3 0.53 45 686.1 37.32 19 64.71 6 54.5 1.54 53 47.0 0.58 44 690.2 42.15 20 66.28 10 58.2 1.73 60 49.3 0.63 42 592.4 38.98 Ave 58.14 8 49.5 1.69 39 38.9 0.51 43 670.7 38.48 +/- 4.07 2 4.6 0.18 8 4.7 0.06 4 57.0 7.19 Min 50.98 4 40.5 1.35 28 30.8 0.38 36 562.6 28.04 Max 66.28 13 58.2 2.30 60 49.3 0.63 50 761.8 58.21 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, 934 upper limits, 5213 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, 1098 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, 1098 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, 1098 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 171 without assignment possibility : 684 with one assignment possibility : 42 with multiple assignment possibilities : 1000 with given assignment possibilities : 0 with unique volume contribution : 399 with multiple volume contributions : 643 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 860 with assignment : 1037 with unique assignment : 508 with multiple assignment : 529 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 : 1037 Atoms with eliminated volume contribution > 2.5: HG LEU 17 3.2 QD1 LEU 17 4.0 HA GLU- 18 2.7 HB3 GLU- 18 2.5 QD2 LEU 23 5.0 HG2 LYS+ 32 3.0 QB ALA 33 4.8 HA LYS+ 44 4.6 HA VAL 47 2.5 HA ILE 48 2.7 HA1 GLY 58 5.9 HA PRO 59 2.7 QG2 VAL 62 3.7 HN LYS+ 66 3.0 HB3 SER 69 3.0 HA VAL 73 4.6 HG LEU 74 6.9 QD1 LEU 74 3.0 QG2 VAL 94 3.0 HB3 MET 97 3.1 QD1 ILE 100 4.0 QG2 ILE 101 4.5 QD1 ILE 101 4.0 HB3 GLN 102 3.3 HB2 PRO 104 4.0 HA THR 106 4.0 HG3 LYS+ 108 6.2 HD3 PRO 112 2.6 HB3 ASP- 115 2.9 QG2 VAL 125 3.0 HB3 MET 126 3.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 33 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 57 with multiple assignment : 24 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 54 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 233 with one assignment possibility : 38 with multiple assignment possibilities : 743 with given assignment possibilities : 0 with unique volume contribution : 387 with multiple volume contributions : 394 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 317 with assignment : 818 with unique assignment : 481 with multiple assignment : 337 with reference assignment : 702 with identical reference assignment : 443 with compatible reference assignment : 229 with incompatible reference assignment : 21 with additional reference assignment : 9 with additional assignment : 125 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HA ILE 48 2.8 HB ILE 48 5.1 HN SER 69 4.7 HA TYR 83 3.8 HN ASN 89 5.0 HN THR 96 8.0 HN MET 97 3.0 HA HIS+ 98 2.9 HN LYS+ 110 3.0 HN LYS+ 113 4.0 HN MET 118 3.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2983 of 4984 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.52E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 287 of 4984 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.35E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1714 of 4984 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.52E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4984 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2815 of 4719 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.64E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 807 upper limits added, 1/375 at lower/upper bound, average 5.12 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 807 upper limits, 1663 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.2% 3.00-3.99 A: 27 3.3% 4.00-4.99 A: 219 27.1% 5.00-5.99 A: 559 69.3% 6.00- A: 0 0.0% All: 807 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 280 of 4719 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.67E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 67 upper limits added, 0/0 at lower/upper bound, average 4.58 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 67 upper limits, 105 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.9% 4.00-4.99 A: 42 62.7% 5.00-5.99 A: 17 25.4% 6.00- A: 0 0.0% All: 67 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1624 of 4719 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.81E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 671 upper limits added, 0/92 at lower/upper bound, average 4.79 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 671 upper limits, 1147 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 52 7.7% 4.00-4.99 A: 372 55.4% 5.00-5.99 A: 246 36.7% 6.00- A: 0 0.0% All: 671 100.0% - candid: distance delete 1147 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 807 upper limits, 1663 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 67 upper limits, 105 assignments. - candid: distance unique 55 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 671 upper limits, 1147 assignments. - candid: distance unique 149 duplicate distance constraints deleted. - candid: distance multiple 504 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 837 upper limits, 1881 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 38 4.5% 4.00-4.99 A: 310 37.0% 5.00-5.99 A: 488 58.3% 6.00- A: 0 0.0% All: 837 100.0% - 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, 837 upper limits, 1881 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 47 s, f = 116.319. Structure annealed in 47 s, f = 111.859. Structure annealed in 47 s, f = 210.712. Structure annealed in 47 s, f = 162.394. Structure annealed in 46 s, f = 151.684. Structure annealed in 47 s, f = 164.129. Structure annealed in 46 s, f = 117.234. Structure annealed in 47 s, f = 206.951. Structure annealed in 46 s, f = 168.233. Structure annealed in 47 s, f = 169.444. Structure annealed in 47 s, f = 161.451. Structure annealed in 46 s, f = 117.714. Structure annealed in 46 s, f = 117.024. Structure annealed in 47 s, f = 213.350. Structure annealed in 47 s, f = 160.367. Structure annealed in 48 s, f = 186.533. Structure annealed in 47 s, f = 178.232. Structure annealed in 46 s, f = 112.114. Structure annealed in 46 s, f = 150.934. Structure annealed in 46 s, f = 125.833. Structure annealed in 46 s, f = 152.327. Structure annealed in 47 s, f = 131.344. Structure annealed in 46 s, f = 92.3593. Structure annealed in 47 s, f = 116.884. Structure annealed in 47 s, f = 151.087. Structure annealed in 47 s, f = 138.959. Structure annealed in 47 s, f = 158.053. Structure annealed in 47 s, f = 196.619. Structure annealed in 47 s, f = 154.539. Structure annealed in 46 s, f = 159.365. Structure annealed in 46 s, f = 136.984. Structure annealed in 45 s, f = 176.562. Structure annealed in 46 s, f = 139.958. Structure annealed in 47 s, f = 159.052. Structure annealed in 46 s, f = 120.927. Structure annealed in 47 s, f = 129.951. Structure annealed in 45 s, f = 141.033. Structure annealed in 47 s, f = 141.856. Structure annealed in 47 s, f = 102.990. Structure annealed in 46 s, f = 126.562. Structure annealed in 46 s, f = 140.460. Structure annealed in 47 s, f = 128.278. Structure annealed in 47 s, f = 109.281. Structure annealed in 47 s, f = 158.869. Structure annealed in 48 s, f = 109.777. Structure annealed in 46 s, f = 111.981. Structure annealed in 47 s, f = 167.912. Structure annealed in 47 s, f = 112.588. Structure annealed in 46 s, f = 204.177. Structure annealed in 47 s, f = 138.536. Structure annealed in 46 s, f = 194.650. Structure annealed in 46 s, f = 175.732. Structure annealed in 46 s, f = 134.247. Structure annealed in 47 s, f = 213.629. Structure annealed in 46 s, f = 149.514. Structure annealed in 47 s, f = 154.176. Structure annealed in 47 s, f = 122.213. Structure annealed in 46 s, f = 118.671. Structure annealed in 46 s, f = 93.1916. Structure annealed in 47 s, f = 201.764. Structure annealed in 46 s, f = 164.601. Structure annealed in 46 s, f = 160.299. Structure annealed in 47 s, f = 184.410. Structure annealed in 46 s, f = 157.231. Structure annealed in 47 s, f = 118.503. Structure annealed in 47 s, f = 122.976. Structure annealed in 47 s, f = 162.329. Structure annealed in 46 s, f = 121.310. Structure annealed in 46 s, f = 147.145. Structure annealed in 46 s, f = 139.563. Structure annealed in 47 s, f = 189.355. Structure annealed in 46 s, f = 155.226. Structure annealed in 46 s, f = 128.169. Structure annealed in 47 s, f = 183.348. Structure annealed in 46 s, f = 143.654. Structure annealed in 47 s, f = 108.325. Structure annealed in 46 s, f = 267.366. Structure annealed in 47 s, f = 150.560. Structure annealed in 47 s, f = 231.011. Structure annealed in 46 s, f = 105.512. Structure annealed in 47 s, f = 206.198. Structure annealed in 46 s, f = 173.708. Structure annealed in 47 s, f = 166.735. Structure annealed in 46 s, f = 120.869. Structure annealed in 46 s, f = 159.407. Structure annealed in 47 s, f = 140.223. Structure annealed in 48 s, f = 204.509. Structure annealed in 47 s, f = 142.714. Structure annealed in 47 s, f = 104.975. Structure annealed in 48 s, f = 181.725. Structure annealed in 45 s, f = 110.818. Structure annealed in 46 s, f = 105.904. Structure annealed in 46 s, f = 103.211. Structure annealed in 47 s, f = 159.378. Structure annealed in 47 s, f = 129.516. Structure annealed in 46 s, f = 145.245. Structure annealed in 47 s, f = 173.999. Structure annealed in 46 s, f = 156.881. Structure annealed in 47 s, f = 167.018. Structure annealed in 46 s, f = 132.591. 100 structures finished in 1168 s (11 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 92.36 38 64.5 1.50 70 51.7 0.50 45 843.9 81.42 2 93.19 38 71.6 2.18 72 54.3 0.51 44 793.8 44.36 3 102.99 39 72.6 1.93 106 67.5 0.60 51 842.8 48.57 4 103.21 41 74.9 2.11 81 59.2 0.62 48 768.6 56.98 5 104.97 43 75.2 1.83 78 58.9 0.52 50 827.9 49.65 6 105.51 38 74.4 1.55 99 67.4 0.79 55 890.1 54.11 7 105.90 45 73.8 1.93 86 60.8 0.57 50 915.2 75.79 8 108.32 49 72.1 1.99 79 59.7 0.50 58 1020.2 45.62 9 109.28 43 69.2 1.43 108 69.6 0.89 46 890.7 49.97 10 109.78 37 67.5 1.68 74 55.0 0.88 42 910.3 61.02 11 110.82 37 68.4 1.80 83 57.1 0.73 59 1056.0 56.86 12 111.86 42 68.5 1.88 81 61.1 0.85 51 1001.9 66.21 13 111.98 54 81.6 1.52 94 64.9 0.85 55 826.9 35.23 14 112.11 44 66.9 1.92 78 60.9 0.74 57 984.5 55.38 15 112.59 38 70.5 1.59 87 60.4 0.57 52 972.5 89.85 16 116.32 44 76.6 2.32 91 62.8 0.62 50 961.6 46.99 17 116.88 36 71.9 1.72 82 63.8 0.65 62 1140.8 80.85 18 117.02 45 75.9 1.95 75 59.1 0.54 55 1023.1 57.46 19 117.23 48 76.8 1.55 92 63.6 0.65 60 1054.9 55.44 20 117.71 47 77.9 1.72 115 74.9 0.85 50 775.7 49.25 Ave 109.00 42 72.5 1.80 87 61.6 0.67 52 925.1 58.05 +/- 7.08 5 4.2 0.24 12 5.3 0.14 5 102.8 13.76 Min 92.36 36 64.5 1.43 70 51.7 0.50 42 768.6 35.23 Max 117.71 54 81.6 2.32 115 74.9 0.89 62 1140.8 89.85 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, 837 upper limits, 1881 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, 1098 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, 1098 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, 1098 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 171 without assignment possibility : 684 with one assignment possibility : 42 with multiple assignment possibilities : 1000 with given assignment possibilities : 0 with unique volume contribution : 420 with multiple volume contributions : 622 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 863 with assignment : 1034 with unique assignment : 514 with multiple assignment : 520 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 : 1034 Atoms with eliminated volume contribution > 2.5: HG LEU 17 4.8 HB3 GLU- 18 3.3 QD2 LEU 23 5.0 HG2 LYS+ 32 3.0 QB ALA 33 4.5 QG2 THR 39 2.6 HA LYS+ 44 2.9 HA VAL 47 2.7 HA ILE 48 3.3 HA1 GLY 58 5.8 HA PRO 59 2.6 HN LYS+ 66 4.0 HB3 SER 69 3.0 QB ALA 70 3.5 HA VAL 73 3.2 HB VAL 73 2.6 HG LEU 74 10.3 QD1 LEU 74 4.0 HB3 SER 77 2.9 HG3 ARG+ 84 3.0 HB2 PRO 86 2.6 QG2 VAL 94 3.0 HA MET 97 2.8 HB3 MET 97 2.9 QD1 ILE 100 5.0 QG2 ILE 101 6.4 QD1 ILE 101 4.0 HB3 GLN 102 2.9 HB2 PRO 104 3.1 HA THR 106 3.1 HG3 LYS+ 108 5.2 HD3 PRO 112 2.7 HA2 GLY 114 2.6 HB3 ASP- 115 2.9 QG2 VAL 125 4.0 HB3 MET 126 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 50 with multiple volume contributions : 28 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 160 with assignment : 81 with unique assignment : 62 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 : 54 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 233 with one assignment possibility : 38 with multiple assignment possibilities : 743 with given assignment possibilities : 0 with unique volume contribution : 412 with multiple volume contributions : 369 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 314 with assignment : 821 with unique assignment : 498 with multiple assignment : 323 with reference assignment : 702 with identical reference assignment : 440 with compatible reference assignment : 230 with incompatible reference assignment : 23 with additional reference assignment : 9 with additional assignment : 128 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 4.9 HN SER 69 3.3 HA TYR 83 4.0 HN ASN 89 5.0 HN VAL 94 2.6 HN THR 96 8.0 HN MET 97 3.0 HA HIS+ 98 2.8 HN LYS+ 113 4.0 HN MET 118 3.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2821 of 4716 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.95E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 275 of 4716 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.25E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1620 of 4716 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.32E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4716 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2662 of 4452 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.52E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 786 upper limits added, 2/94 at lower/upper bound, average 4.58 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 786 upper limits, 1489 assignments. - candid: caltab Distance constraints: -2.99 A: 9 1.1% 3.00-3.99 A: 151 19.2% 4.00-4.99 A: 405 51.5% 5.00-5.99 A: 221 28.1% 6.00- A: 0 0.0% All: 786 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 273 of 4452 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.46E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.45 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 64 upper limits, 95 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 11 17.2% 4.00-4.99 A: 43 67.2% 5.00-5.99 A: 10 15.6% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1517 of 4452 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.54E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 638 upper limits added, 0/35 at lower/upper bound, average 4.38 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 638 upper limits, 1007 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 144 22.6% 4.00-4.99 A: 409 64.1% 5.00-5.99 A: 82 12.9% 6.00- A: 0 0.0% All: 638 100.0% - candid: distance delete 1007 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 786 upper limits, 1489 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 64 upper limits, 95 assignments. - candid: distance unique 59 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 638 upper limits, 1007 assignments. - candid: distance unique 148 duplicate distance constraints deleted. - candid: distance multiple 436 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 845 upper limits, 1621 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.7% 3.00-3.99 A: 171 20.2% 4.00-4.99 A: 475 56.2% 5.00-5.99 A: 193 22.8% 6.00- A: 0 0.0% All: 845 100.0% - 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, 845 upper limits, 1621 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 45 s, f = 145.918. Structure annealed in 45 s, f = 89.4826. Structure annealed in 45 s, f = 106.804. Structure annealed in 45 s, f = 166.255. Structure annealed in 45 s, f = 138.402. Structure annealed in 44 s, f = 114.057. Structure annealed in 44 s, f = 132.043. Structure annealed in 44 s, f = 111.568. Structure annealed in 45 s, f = 87.0481. Structure annealed in 44 s, f = 90.9406. Structure annealed in 45 s, f = 104.947. Structure annealed in 45 s, f = 98.7403. Structure annealed in 45 s, f = 166.847. Structure annealed in 44 s, f = 143.392. Structure annealed in 44 s, f = 141.760. Structure annealed in 44 s, f = 135.132. Structure annealed in 45 s, f = 129.553. Structure annealed in 45 s, f = 124.182. Structure annealed in 44 s, f = 88.9083. Structure annealed in 45 s, f = 84.7155. Structure annealed in 46 s, f = 125.734. Structure annealed in 45 s, f = 119.419. Structure annealed in 44 s, f = 112.328. Structure annealed in 45 s, f = 117.054. Structure annealed in 45 s, f = 102.216. Structure annealed in 45 s, f = 120.823. Structure annealed in 45 s, f = 110.030. Structure annealed in 43 s, f = 78.4482. Structure annealed in 44 s, f = 148.186. Structure annealed in 45 s, f = 168.176. Structure annealed in 44 s, f = 94.3708. Structure annealed in 44 s, f = 106.613. Structure annealed in 44 s, f = 85.3700. Structure annealed in 45 s, f = 113.794. Structure annealed in 44 s, f = 98.5325. Structure annealed in 45 s, f = 143.347. Structure annealed in 45 s, f = 112.247. Structure annealed in 45 s, f = 145.657. Structure annealed in 45 s, f = 119.192. Structure annealed in 44 s, f = 117.202. Structure annealed in 45 s, f = 134.662. Structure annealed in 44 s, f = 100.207. Structure annealed in 44 s, f = 100.610. Structure annealed in 44 s, f = 89.8605. Structure annealed in 44 s, f = 77.3338. Structure annealed in 43 s, f = 106.361. Structure annealed in 44 s, f = 112.198. Structure annealed in 44 s, f = 129.870. Structure annealed in 45 s, f = 111.397. Structure annealed in 44 s, f = 118.643. Structure annealed in 44 s, f = 155.363. Structure annealed in 45 s, f = 131.491. Structure annealed in 44 s, f = 145.390. Structure annealed in 44 s, f = 88.9507. Structure annealed in 44 s, f = 94.8071. Structure annealed in 45 s, f = 143.338. Structure annealed in 44 s, f = 97.6624. Structure annealed in 45 s, f = 148.697. Structure annealed in 44 s, f = 147.510. Structure annealed in 46 s, f = 85.8458. Structure annealed in 44 s, f = 114.399. Structure annealed in 45 s, f = 206.316. Structure annealed in 44 s, f = 85.2607. Structure annealed in 44 s, f = 102.337. Structure annealed in 45 s, f = 137.640. Structure annealed in 46 s, f = 134.468. Structure annealed in 44 s, f = 67.7289. Structure annealed in 44 s, f = 80.6018. Structure annealed in 44 s, f = 113.295. Structure annealed in 44 s, f = 96.2970. Structure annealed in 45 s, f = 115.450. Structure annealed in 45 s, f = 119.126. Structure annealed in 46 s, f = 165.022. Structure annealed in 44 s, f = 95.6995. Structure annealed in 46 s, f = 118.704. Structure annealed in 46 s, f = 99.0572. Structure annealed in 45 s, f = 155.391. Structure annealed in 45 s, f = 130.244. Structure annealed in 46 s, f = 124.758. Structure annealed in 44 s, f = 101.613. Structure annealed in 45 s, f = 122.791. Structure annealed in 44 s, f = 127.683. Structure annealed in 45 s, f = 146.529. Structure annealed in 45 s, f = 185.971. Structure annealed in 44 s, f = 85.1832. Structure annealed in 45 s, f = 139.777. Structure annealed in 45 s, f = 124.490. Structure annealed in 45 s, f = 156.141. Structure annealed in 44 s, f = 83.3799. Structure annealed in 44 s, f = 112.913. Structure annealed in 44 s, f = 123.529. Structure annealed in 44 s, f = 111.576. Structure annealed in 44 s, f = 79.4208. Structure annealed in 44 s, f = 137.437. Structure annealed in 44 s, f = 126.685. Structure annealed in 44 s, f = 122.389. Structure annealed in 44 s, f = 70.1857. Structure annealed in 43 s, f = 90.5571. Structure annealed in 45 s, f = 168.354. Structure annealed in 45 s, f = 193.272. 100 structures finished in 1120 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 67.73 87 62.7 1.19 52 42.2 0.55 40 684.4 38.81 2 70.19 84 61.9 1.49 60 43.9 0.55 38 646.4 44.48 3 77.33 89 66.5 1.64 62 49.2 0.62 45 725.0 38.20 4 78.45 83 66.1 1.29 61 45.9 0.64 42 738.6 40.85 5 79.42 93 68.6 1.61 66 56.5 0.71 45 703.0 46.77 6 80.60 80 62.7 1.74 86 61.5 0.62 41 642.2 50.92 7 83.38 94 70.1 1.53 52 47.0 0.45 49 808.3 42.21 8 84.70 89 67.2 1.97 50 43.5 0.55 49 840.1 38.54 9 85.18 90 71.8 1.81 65 48.4 0.47 43 715.6 38.47 10 85.26 85 67.0 1.58 67 52.3 0.58 54 855.5 46.80 11 85.37 78 64.8 2.82 71 52.4 0.73 48 734.0 48.73 12 85.85 90 72.2 1.76 61 43.9 0.52 48 808.7 39.15 13 87.05 86 66.5 1.71 51 45.0 0.48 42 844.6 75.17 14 88.91 97 76.8 1.58 59 51.4 0.64 42 673.8 52.70 15 88.95 85 70.0 1.72 65 47.5 0.59 48 712.8 56.66 16 89.48 101 74.6 1.53 86 60.4 0.80 42 664.0 46.87 17 89.86 90 69.4 1.44 77 50.5 0.54 48 785.6 51.75 18 90.56 92 72.4 1.93 75 55.6 0.61 36 671.3 33.84 19 90.94 94 68.6 2.18 82 60.9 0.89 46 773.8 43.36 20 94.37 99 73.7 1.65 92 61.2 0.65 58 807.1 38.62 Ave 84.18 89 68.7 1.71 67 51.0 0.61 45 741.7 45.64 +/- 6.68 6 4.0 0.34 12 6.3 0.11 5 67.3 8.94 Min 67.73 78 61.9 1.19 50 42.2 0.45 36 642.2 33.84 Max 94.37 101 76.8 2.82 92 61.5 0.89 58 855.5 75.17 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, 845 upper limits, 1621 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, 1098 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, 1098 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, 1098 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 171 without assignment possibility : 684 with one assignment possibility : 42 with multiple assignment possibilities : 1000 with given assignment possibilities : 0 with unique volume contribution : 512 with multiple volume contributions : 530 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 868 with assignment : 1029 with unique assignment : 590 with multiple assignment : 439 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 : 1029 Atoms with eliminated volume contribution > 2.5: HG LEU 17 3.2 QD1 LEU 17 4.1 HA GLU- 18 2.5 QD2 LEU 23 5.0 QB ALA 33 4.5 HA LYS+ 44 3.3 HA ILE 48 4.2 HB ILE 48 2.8 HA1 GLY 58 4.6 HA PRO 59 2.5 QG2 VAL 62 3.4 HN LYS+ 66 4.0 HB3 SER 69 3.0 QB ALA 70 3.2 HA VAL 73 3.9 HG LEU 74 8.9 QD1 LEU 74 4.0 HB VAL 80 2.7 HG3 ARG+ 84 4.2 HB2 PRO 86 3.2 QG2 VAL 94 3.0 HA MET 97 2.7 HB3 MET 97 3.6 QD1 ILE 100 5.0 QG2 ILE 101 6.0 QD1 ILE 101 4.0 HB3 GLN 102 4.4 HB2 PRO 104 3.7 HD2 PRO 104 3.0 QG2 THR 106 3.0 HG3 LYS+ 108 6.2 HD3 PRO 112 2.7 HB3 ASP- 115 2.9 HA VAL 125 3.0 QG2 VAL 125 3.0 HB3 MET 126 3.3 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 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 : 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 : 1135 with diagonal assignment : 121 without assignment possibility : 233 with one assignment possibility : 38 with multiple assignment possibilities : 743 with given assignment possibilities : 0 with unique volume contribution : 484 with multiple volume contributions : 297 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 311 with assignment : 824 with unique assignment : 567 with multiple assignment : 257 with reference assignment : 702 with identical reference assignment : 491 with compatible reference assignment : 177 with incompatible reference assignment : 23 with additional reference assignment : 11 with additional assignment : 133 Atoms with eliminated volume contribution > 2.5: HB ILE 48 5.2 HN SER 69 3.9 HN SER 77 2.9 HA TYR 83 4.2 HN ASN 89 4.9 HN THR 96 5.9 HN MET 97 3.0 HA HIS+ 98 3.0 HN LYS+ 110 2.9 HN LYS+ 113 4.0 HA PRO 116 2.5 HN MET 118 3.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2574 of 4343 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.49E+07 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 277 of 4343 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.95E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1492 of 4343 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.67E+07 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4343 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2444 of 4118 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.98E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 768 upper limits added, 1/125 at lower/upper bound, average 4.68 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 768 upper limits, 1253 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.9% 3.00-3.99 A: 115 15.0% 4.00-4.99 A: 360 46.9% 5.00-5.99 A: 286 37.2% 6.00- A: 0 0.0% All: 768 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 273 of 4118 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.44E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/0 at lower/upper bound, average 4.46 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 65 upper limits, 96 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 11 16.9% 4.00-4.99 A: 43 66.2% 5.00-5.99 A: 11 16.9% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1401 of 4118 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 634 upper limits added, 0/36 at lower/upper bound, average 4.44 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 634 upper limits, 887 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 117 18.5% 4.00-4.99 A: 424 66.9% 5.00-5.99 A: 91 14.4% 6.00- A: 0 0.0% All: 634 100.0% - candid: distance delete 887 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 768 upper limits, 1253 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 65 upper limits, 96 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 634 upper limits, 887 assignments. - candid: distance unique 174 duplicate distance constraints deleted. - candid: distance multiple 438 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 790 upper limits, 1288 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 124 15.7% 4.00-4.99 A: 440 55.7% 5.00-5.99 A: 222 28.1% 6.00- A: 0 0.0% All: 790 100.0% - 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, 790 upper limits, 1288 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 118 constraints for 118 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 41 s, f = 119.739. Structure annealed in 42 s, f = 85.6593. Structure annealed in 41 s, f = 77.2155. Structure annealed in 42 s, f = 91.1236. Structure annealed in 42 s, f = 104.182. Structure annealed in 41 s, f = 60.1862. Structure annealed in 42 s, f = 89.7990. Structure annealed in 41 s, f = 76.1091. Structure annealed in 41 s, f = 49.7897. Structure annealed in 42 s, f = 135.010. Structure annealed in 42 s, f = 108.271. Structure annealed in 42 s, f = 103.004. Structure annealed in 41 s, f = 49.4633. Structure annealed in 43 s, f = 83.5787. Structure annealed in 42 s, f = 82.4765. Structure annealed in 41 s, f = 71.1165. Structure annealed in 42 s, f = 125.554. Structure annealed in 41 s, f = 56.9462. Structure annealed in 42 s, f = 98.4277. Structure annealed in 41 s, f = 90.8612. Structure annealed in 42 s, f = 61.9775. Structure annealed in 42 s, f = 120.849. Structure annealed in 41 s, f = 61.2181. Structure annealed in 41 s, f = 94.2870. Structure annealed in 41 s, f = 49.7148. Structure annealed in 41 s, f = 93.4008. Structure annealed in 41 s, f = 87.5733. Structure annealed in 41 s, f = 86.7735. Structure annealed in 42 s, f = 106.682. Structure annealed in 41 s, f = 55.7899. Structure annealed in 42 s, f = 82.3262. Structure annealed in 41 s, f = 44.1427. Structure annealed in 42 s, f = 139.627. Structure annealed in 42 s, f = 117.092. Structure annealed in 42 s, f = 62.9364. Structure annealed in 41 s, f = 48.7239. Structure annealed in 42 s, f = 99.0044. Structure annealed in 41 s, f = 90.3772. Structure annealed in 42 s, f = 94.6812. Structure annealed in 41 s, f = 46.7618. Structure annealed in 42 s, f = 45.1616. Structure annealed in 41 s, f = 70.0709. Structure annealed in 42 s, f = 125.791. Structure annealed in 42 s, f = 79.1413. Structure annealed in 42 s, f = 108.732. Structure annealed in 42 s, f = 96.2407. Structure annealed in 41 s, f = 41.4871. Structure annealed in 43 s, f = 102.759. Structure annealed in 42 s, f = 83.0426. Structure annealed in 41 s, f = 75.0456. Structure annealed in 42 s, f = 79.6742. Structure annealed in 42 s, f = 129.909. Structure annealed in 41 s, f = 90.4971. Structure annealed in 41 s, f = 69.5739. Structure annealed in 43 s, f = 107.552. Structure annealed in 41 s, f = 93.5868. Structure annealed in 41 s, f = 55.3409. Structure annealed in 41 s, f = 55.6782. Structure annealed in 41 s, f = 51.7263. Structure annealed in 41 s, f = 87.9643. Structure annealed in 43 s, f = 69.4092. Structure annealed in 41 s, f = 48.3100. Structure annealed in 41 s, f = 91.1546. Structure annealed in 41 s, f = 92.8456. Structure annealed in 42 s, f = 53.3961. Structure annealed in 41 s, f = 67.1346. Structure annealed in 41 s, f = 117.867. Structure annealed in 41 s, f = 85.7126. Structure annealed in 42 s, f = 58.3869. Structure annealed in 43 s, f = 141.294. Structure annealed in 42 s, f = 99.0880. Structure annealed in 42 s, f = 71.2465. Structure annealed in 41 s, f = 102.790. Structure annealed in 42 s, f = 120.660. Structure annealed in 41 s, f = 95.2724. Structure annealed in 42 s, f = 145.141. Structure annealed in 41 s, f = 52.8085. Structure annealed in 41 s, f = 64.4966. Structure annealed in 41 s, f = 55.3063. Structure annealed in 41 s, f = 63.2010. Structure annealed in 41 s, f = 121.288. Structure annealed in 42 s, f = 99.7328. Structure annealed in 43 s, f = 114.259. Structure annealed in 41 s, f = 109.583. Structure annealed in 42 s, f = 114.807. Structure annealed in 42 s, f = 76.6158. Structure annealed in 41 s, f = 90.5728. Structure annealed in 42 s, f = 44.6433. Structure annealed in 42 s, f = 103.463. Structure annealed in 41 s, f = 67.4783. Structure annealed in 44 s, f = 125.874. Structure annealed in 42 s, f = 76.8119. Structure annealed in 41 s, f = 64.2854. Structure annealed in 42 s, f = 134.389. Structure annealed in 42 s, f = 103.229. Structure annealed in 41 s, f = 84.5266. Structure annealed in 41 s, f = 74.3755. Structure annealed in 42 s, f = 73.6168. Structure annealed in 41 s, f = 50.1915. Structure annealed in 42 s, f = 109.846. 100 structures finished in 1044 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 41.49 103 36.2 1.90 28 28.6 0.51 44 656.5 29.01 2 44.14 113 44.9 1.35 31 30.5 0.36 35 583.3 26.51 3 44.64 119 43.7 1.08 29 30.4 0.47 39 586.2 46.94 4 45.16 110 41.1 1.39 24 32.7 0.49 48 731.7 29.67 5 46.76 121 43.8 1.42 37 35.0 0.44 46 664.4 37.43 6 48.31 120 41.9 1.54 35 32.7 0.67 35 639.7 41.79 7 48.72 123 46.3 1.27 34 31.3 0.78 38 584.7 53.33 8 49.46 122 43.6 1.45 29 34.4 0.40 39 701.5 42.75 9 49.71 117 44.7 1.37 46 37.8 0.65 43 646.5 33.69 10 49.79 112 42.4 1.18 42 36.7 0.52 39 646.1 45.12 11 50.19 121 45.3 1.31 35 35.7 0.51 52 723.5 39.55 12 51.73 129 49.0 1.13 37 37.0 0.50 46 682.4 29.26 13 52.81 107 41.5 1.40 42 39.7 0.74 37 640.5 51.96 14 53.40 117 45.3 1.15 27 37.4 0.46 49 799.2 37.07 15 55.31 115 46.3 1.54 33 33.1 0.56 45 695.5 72.95 16 55.34 123 49.9 1.56 40 38.9 0.52 35 644.4 37.22 17 55.68 123 50.4 1.58 32 33.7 0.52 42 620.7 43.90 18 55.97 117 43.7 1.49 33 35.4 0.53 43 719.2 56.70 19 56.95 133 50.7 1.81 48 39.2 0.47 39 615.5 45.43 20 58.39 127 50.9 1.47 40 38.4 0.59 43 684.2 52.74 Ave 50.70 119 45.1 1.42 35 34.9 0.53 42 663.3 42.65 +/- 4.64 7 3.7 0.21 6 3.2 0.10 5 53.8 11.01 Min 41.49 103 36.2 1.08 24 28.6 0.36 35 583.3 26.51 Max 58.39 133 50.9 1.90 48 39.7 0.78 52 799.2 72.95 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, 790 upper limits, 1288 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, 1098 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, 1098 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, 1098 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 171 without assignment possibility : 684 with one assignment possibility : 42 with multiple assignment possibilities : 1000 with given assignment possibilities : 0 with unique volume contribution : 591 with multiple volume contributions : 451 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 871 with assignment : 1026 with unique assignment : 649 with multiple assignment : 377 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 : 1026 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.9 QD1 LEU 17 4.5 QD2 LEU 23 4.9 QD1 ILE 29 3.0 QB ALA 33 5.7 HA ILE 48 5.0 HB ILE 48 2.7 HA1 GLY 58 5.3 HA PRO 59 2.8 QG2 VAL 62 3.2 HN LYS+ 66 4.0 HA ILE 68 3.0 QD1 ILE 68 3.4 HB3 SER 69 2.9 QB ALA 70 2.7 HA VAL 73 4.9 HG LEU 74 9.2 QD1 LEU 74 5.0 HB VAL 80 2.8 HG3 ARG+ 84 3.7 HB2 PRO 86 3.4 HA ALA 91 2.6 QG2 VAL 94 2.9 HB3 MET 97 3.2 QD1 ILE 100 5.0 QG2 ILE 101 5.9 QD1 ILE 101 4.0 HB3 GLN 102 4.4 HA PRO 104 2.8 HB2 PRO 104 2.9 HD2 PRO 104 2.9 QG2 THR 106 3.0 HG3 LYS+ 108 5.7 HB3 ASP- 115 3.0 HA VAL 125 3.4 QG2 VAL 125 3.0 HB3 MET 126 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 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 : 158 with assignment : 83 with unique assignment : 65 with multiple assignment : 18 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: QE PHE 21 3.0 HN VAL 47 3.0 Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 233 with one assignment possibility : 38 with multiple assignment possibilities : 743 with given assignment possibilities : 0 with unique volume contribution : 524 with multiple volume contributions : 257 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 312 with assignment : 823 with unique assignment : 600 with multiple assignment : 223 with reference assignment : 702 with identical reference assignment : 511 with compatible reference assignment : 157 with incompatible reference assignment : 24 with additional reference assignment : 10 with additional assignment : 131 Atoms with eliminated volume contribution > 2.5: HB ILE 48 5.3 HN SER 69 3.7 HN SER 77 2.8 HA TYR 83 4.7 HN ASN 89 4.9 HN THR 96 6.8 HN MET 97 3.0 HA HIS+ 98 2.8 HN LYS+ 110 2.9 HN LYS+ 113 4.0 HA PRO 116 3.3 HN MET 118 2.9 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2425 of 4106 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.88E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 264 of 4106 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.35E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1417 of 4106 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.66E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 4106 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2335 of 3957 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.70E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 761 upper limits added, 1/224 at lower/upper bound, average 4.94 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 761 upper limits, 1137 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 56 7.4% 4.00-4.99 A: 300 39.4% 5.00-5.99 A: 402 52.8% 6.00- A: 0 0.0% All: 761 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 261 of 3957 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.62E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 64 upper limits added, 0/0 at lower/upper bound, average 4.54 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 64 upper limits, 83 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 12.5% 4.00-4.99 A: 41 64.1% 5.00-5.99 A: 15 23.4% 6.00- A: 0 0.0% All: 64 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1361 of 3957 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.07E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 629 upper limits added, 0/87 at lower/upper bound, average 4.83 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 629 upper limits, 842 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 41 6.5% 4.00-4.99 A: 332 52.8% 5.00-5.99 A: 255 40.5% 6.00- A: 0 0.0% All: 629 100.0% - candid: distance delete 842 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 761 upper limits, 1137 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 64 upper limits, 83 assignments. - candid: distance unique 77 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 629 upper limits, 842 assignments. - candid: distance unique 182 duplicate distance constraints deleted. - candid: distance multiple 485 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 710 upper limits, 1079 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.1% 3.00-3.99 A: 43 6.1% 4.00-4.99 A: 308 43.4% 5.00-5.99 A: 358 50.4% 6.00- A: 0 0.0% All: 710 100.0% - 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, 710 upper limits, 1079 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 39 s, f = 31.9650. Structure annealed in 39 s, f = 73.8465. Structure annealed in 39 s, f = 74.6713. Structure annealed in 39 s, f = 43.8191. Structure annealed in 38 s, f = 56.1575. Structure annealed in 39 s, f = 63.8487. Structure annealed in 39 s, f = 38.8326. Structure annealed in 40 s, f = 64.9670. Structure annealed in 39 s, f = 61.2692. Structure annealed in 40 s, f = 67.2918. Structure annealed in 39 s, f = 28.2534. Structure annealed in 41 s, f = 122.741. Structure annealed in 39 s, f = 46.2353. Structure annealed in 38 s, f = 24.8288. Structure annealed in 39 s, f = 56.4459. Structure annealed in 40 s, f = 58.2564. Structure annealed in 40 s, f = 69.8240. Structure annealed in 39 s, f = 86.0356. Structure annealed in 39 s, f = 28.8454. Structure annealed in 39 s, f = 50.3502. Structure annealed in 39 s, f = 64.0685. Structure annealed in 40 s, f = 68.1165. Structure annealed in 39 s, f = 37.7568. Structure annealed in 40 s, f = 55.3204. Structure annealed in 39 s, f = 53.9491. Structure annealed in 38 s, f = 40.4139. Structure annealed in 39 s, f = 52.5181. Structure annealed in 39 s, f = 57.6850. Structure annealed in 39 s, f = 28.8200. Structure annealed in 39 s, f = 49.7833. Structure annealed in 39 s, f = 55.4075. Structure annealed in 39 s, f = 49.7302. Structure annealed in 39 s, f = 72.7521. Structure annealed in 39 s, f = 21.6305. Structure annealed in 39 s, f = 28.1119. Structure annealed in 39 s, f = 52.3126. Structure annealed in 39 s, f = 21.5530. Structure annealed in 39 s, f = 35.0675. Structure annealed in 40 s, f = 80.0528. Structure annealed in 39 s, f = 64.9604. Structure annealed in 39 s, f = 49.4830. Structure annealed in 40 s, f = 81.2960. Structure annealed in 39 s, f = 50.4580. Structure annealed in 39 s, f = 35.9351. Structure annealed in 38 s, f = 24.9323. Structure annealed in 39 s, f = 53.6449. Structure annealed in 38 s, f = 33.2529. Structure annealed in 39 s, f = 55.2882. Structure annealed in 39 s, f = 72.7953. Structure annealed in 40 s, f = 41.0450. Structure annealed in 40 s, f = 42.8780. Structure annealed in 40 s, f = 66.8872. Structure annealed in 40 s, f = 70.4243. Structure annealed in 39 s, f = 46.0357. Structure annealed in 39 s, f = 36.6835. Structure annealed in 40 s, f = 39.7710. Structure annealed in 38 s, f = 34.6539. Structure annealed in 39 s, f = 24.1449. Structure annealed in 40 s, f = 70.1555. Structure annealed in 39 s, f = 44.3544. Structure annealed in 39 s, f = 48.6454. Structure annealed in 39 s, f = 67.9393. Structure annealed in 40 s, f = 94.8617. Structure annealed in 39 s, f = 36.7407. Structure annealed in 38 s, f = 72.8836. Structure annealed in 39 s, f = 51.0904. Structure annealed in 39 s, f = 47.8745. Structure annealed in 39 s, f = 33.8799. Structure annealed in 39 s, f = 53.8116. Structure annealed in 39 s, f = 39.6788. Structure annealed in 39 s, f = 27.7940. Structure annealed in 39 s, f = 52.9003. Structure annealed in 38 s, f = 22.1088. Structure annealed in 38 s, f = 37.1491. Structure annealed in 38 s, f = 18.2573. Structure annealed in 39 s, f = 98.4927. Structure annealed in 38 s, f = 31.3848. Structure annealed in 39 s, f = 52.8929. Structure annealed in 39 s, f = 19.4835. Structure annealed in 39 s, f = 44.5607. Structure annealed in 39 s, f = 41.1928. Structure annealed in 39 s, f = 66.1568. Structure annealed in 39 s, f = 61.4177. Structure annealed in 39 s, f = 38.4271. Structure annealed in 39 s, f = 43.3345. Structure annealed in 39 s, f = 78.1836. Structure annealed in 39 s, f = 20.7356. Structure annealed in 39 s, f = 83.6577. Structure annealed in 39 s, f = 56.6108. Structure annealed in 39 s, f = 23.2183. Structure annealed in 40 s, f = 81.4481. Structure annealed in 38 s, f = 49.0434. Structure annealed in 39 s, f = 60.8418. Structure annealed in 39 s, f = 28.6385. Structure annealed in 38 s, f = 23.7455. Structure annealed in 39 s, f = 39.9972. Structure annealed in 39 s, f = 35.5131. Structure annealed in 38 s, f = 27.5987. Structure annealed in 38 s, f = 27.0232. Structure annealed in 39 s, f = 32.7260. 100 structures finished in 982 s (9 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.26 57 18.6 0.77 4 14.6 0.35 29 435.3 28.85 2 19.48 67 21.4 1.33 7 18.1 0.38 24 371.9 30.53 3 20.74 56 18.0 1.17 4 13.8 0.28 33 506.6 34.09 4 21.55 66 21.1 0.83 16 19.3 0.41 34 463.0 31.94 5 21.63 72 21.6 0.87 9 21.1 0.42 26 434.3 34.40 6 22.11 66 20.0 1.11 11 20.1 0.39 22 439.8 34.70 7 23.22 64 20.3 0.96 8 17.9 0.28 27 512.9 39.04 8 23.75 86 26.3 1.38 13 20.6 0.35 35 475.8 29.45 9 24.14 60 21.0 0.88 16 22.4 0.31 31 514.2 27.80 10 24.83 71 24.1 1.35 11 19.5 0.33 30 491.7 28.49 11 24.93 69 21.2 1.17 14 18.8 0.45 31 500.8 35.97 12 27.02 73 24.9 1.13 8 19.6 0.30 29 502.5 34.44 13 27.60 76 27.2 1.32 13 22.9 0.39 32 483.4 34.20 14 27.79 79 25.4 1.18 19 21.4 0.58 32 510.6 37.70 15 28.11 72 25.0 1.10 9 18.1 0.29 27 491.3 38.66 16 28.25 72 25.5 1.15 14 20.6 0.38 26 468.5 34.25 17 28.64 72 24.2 1.36 16 20.5 0.38 26 458.2 38.41 18 28.82 62 21.2 0.84 25 27.0 0.57 46 598.4 40.13 19 28.85 69 24.4 1.33 18 21.8 0.64 34 522.0 35.96 20 31.38 82 28.0 1.06 16 18.9 0.37 29 508.3 44.17 Ave 25.06 70 23.0 1.11 13 19.8 0.39 30 484.5 34.66 +/- 3.56 8 2.8 0.19 5 2.8 0.10 5 44.5 4.20 Min 18.26 56 18.0 0.77 4 13.8 0.28 22 371.9 27.80 Max 31.38 86 28.0 1.38 25 27.0 0.64 46 598.4 44.17 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 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, 710 upper limits, 1079 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, 1098 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, 1098 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, 1098 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 129 not found in chemical shift list. *** 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 317 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 699 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, 1135 peaks, 721 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 171 without assignment possibility : 684 with one assignment possibility : 42 with multiple assignment possibilities : 1000 with given assignment possibilities : 0 with unique volume contribution : 1009 with multiple volume contributions : 0 eliminated by violation filter : 33 Peaks: selected : 1897 without assignment : 916 with assignment : 981 with unique assignment : 981 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 : 981 Atoms with eliminated volume contribution > 2.5: HG LEU 17 4.4 QD1 LEU 17 4.7 QD2 LEU 23 4.5 QB ALA 33 5.0 QG2 THR 39 2.7 HA LYS+ 44 4.2 HA VAL 47 3.0 HA ILE 48 4.9 HB ILE 48 2.5 QG2 VAL 62 2.6 HN LYS+ 66 3.5 HA ILE 68 3.0 QD1 ILE 68 3.8 HB3 SER 69 3.4 HB3 LYS+ 72 2.7 HA VAL 73 6.0 HG LEU 74 9.9 QD1 LEU 74 5.3 HG3 ARG+ 84 3.9 HA THR 96 3.0 HB3 MET 97 2.9 QG1 VAL 99 2.6 QD1 ILE 100 5.1 QG2 ILE 101 5.7 QD1 ILE 101 3.7 HB3 GLN 102 4.1 HB2 PRO 104 2.7 HA THR 106 2.7 QG2 THR 106 2.7 HG3 LYS+ 108 3.4 HD3 PRO 112 2.7 HD2 PRO 116 3.6 QG2 VAL 125 2.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 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 : 26 with compatible reference assignment : 0 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: QE PHE 21 2.9 HN VAL 47 2.7 Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 233 with one assignment possibility : 38 with multiple assignment possibilities : 743 with given assignment possibilities : 0 with unique volume contribution : 769 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 1135 without assignment : 338 with assignment : 797 with unique assignment : 797 with multiple assignment : 0 with reference assignment : 702 with identical reference assignment : 638 with compatible reference assignment : 0 with incompatible reference assignment : 47 with additional reference assignment : 17 with additional assignment : 112 Atoms with eliminated volume contribution > 2.5: HN LEU 43 3.0 HB ILE 48 5.1 HN SER 69 3.5 HN LYS+ 72 3.0 HA TYR 83 3.8 HN ASN 89 3.9 HN THR 96 6.5 HN MET 97 3.0 HA HIS+ 98 2.5 QG2 THR 106 2.7 HN LYS+ 110 2.7 HN LYS+ 113 3.3 HA PRO 116 2.6 HN MET 118 3.7 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.21E+08 set for 2012 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.83E+07 set for 2012 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.74E+08 set for 2012 atoms. - candid: peaks unassign ** Assignment of 3273 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 856 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 4.41E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=1" 685 upper limits added, 1/170 at lower/upper bound, average 4.88 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 685 upper limits, 685 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 58 8.5% 4.00-4.99 A: 285 41.6% 5.00-5.99 A: 340 49.6% 6.00- A: 0 0.0% All: 685 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 76 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.61E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=2" 62 upper limits added, 0/0 at lower/upper bound, average 4.53 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 62 upper limits, 62 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 12.9% 4.00-4.99 A: 40 64.5% 5.00-5.99 A: 14 22.6% 6.00- A: 0 0.0% All: 62 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1135 peaks, 731 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1135 peaks, 702 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.33E+07 set for 2012 atoms. - candid: peaks calibrate " ** list=3" 610 upper limits added, 0/103 at lower/upper bound, average 4.88 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 610 upper limits, 610 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 28 4.6% 4.00-4.99 A: 312 51.1% 5.00-5.99 A: 270 44.3% 6.00- A: 0 0.0% All: 610 100.0% - candid: distance delete 610 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 685 upper limits, 685 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 62 upper limits, 62 assignments. - candid: distance unique 111 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 610 upper limits, 610 assignments. - candid: distance unique 226 duplicate distance constraints deleted. - candid: distance multiple 428 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 592 upper limits, 592 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 37 6.3% 4.00-4.99 A: 269 45.4% 5.00-5.99 A: 285 48.1% 6.00- A: 0 0.0% All: 592 100.0% - 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, 592 upper limits, 592 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 35 s, f = 24.9437. Structure annealed in 33 s, f = 15.7916. Structure annealed in 35 s, f = 20.1232. Structure annealed in 34 s, f = 29.5976. Structure annealed in 34 s, f = 46.1951. Structure annealed in 34 s, f = 28.2404. Structure annealed in 34 s, f = 21.9978. Structure annealed in 34 s, f = 38.1921. Structure annealed in 34 s, f = 29.2932. Structure annealed in 34 s, f = 43.3574. Structure annealed in 34 s, f = 35.4438. Structure annealed in 34 s, f = 34.1518. Structure annealed in 34 s, f = 33.1637. Structure annealed in 34 s, f = 37.6464. Structure annealed in 34 s, f = 42.4311. Structure annealed in 34 s, f = 23.6338. Structure annealed in 34 s, f = 31.3935. Structure annealed in 34 s, f = 45.8236. Structure annealed in 34 s, f = 80.8582. Structure annealed in 34 s, f = 39.1023. Structure annealed in 34 s, f = 39.6440. Structure annealed in 34 s, f = 31.8523. Structure annealed in 34 s, f = 41.7688. Structure annealed in 34 s, f = 53.4241. Structure annealed in 34 s, f = 36.3442. Structure annealed in 34 s, f = 50.6135. Structure annealed in 34 s, f = 42.4176. Structure annealed in 34 s, f = 44.4565. Structure annealed in 35 s, f = 33.0925. Structure annealed in 34 s, f = 25.9615. Structure annealed in 34 s, f = 29.1912. Structure annealed in 35 s, f = 31.9573. Structure annealed in 34 s, f = 32.6022. Structure annealed in 34 s, f = 46.3261. Structure annealed in 34 s, f = 23.6811. Structure annealed in 33 s, f = 24.8914. Structure annealed in 34 s, f = 28.3737. Structure annealed in 34 s, f = 25.4221. Structure annealed in 33 s, f = 27.9273. Structure annealed in 34 s, f = 28.7173. Structure annealed in 34 s, f = 39.9076. Structure annealed in 34 s, f = 44.2646. Structure annealed in 34 s, f = 36.6163. Structure annealed in 34 s, f = 23.4144. Structure annealed in 34 s, f = 49.5586. Structure annealed in 34 s, f = 42.8068. Structure annealed in 34 s, f = 39.7385. Structure annealed in 34 s, f = 52.0472. Structure annealed in 34 s, f = 27.8408. Structure annealed in 34 s, f = 30.7241. Structure annealed in 34 s, f = 33.7966. Structure annealed in 34 s, f = 25.4274. Structure annealed in 34 s, f = 24.5477. Structure annealed in 34 s, f = 47.2807. Structure annealed in 34 s, f = 37.8710. Structure annealed in 34 s, f = 51.6995. Structure annealed in 33 s, f = 33.1160. Structure annealed in 34 s, f = 45.2993. Structure annealed in 34 s, f = 16.7360. Structure annealed in 35 s, f = 30.0860. Structure annealed in 34 s, f = 41.5279. Structure annealed in 34 s, f = 56.6636. Structure annealed in 34 s, f = 30.3972. Structure annealed in 35 s, f = 33.8194. Structure annealed in 34 s, f = 28.3746. Structure annealed in 34 s, f = 32.0510. Structure annealed in 34 s, f = 26.3097. Structure annealed in 34 s, f = 26.7773. Structure annealed in 34 s, f = 38.1619. Structure annealed in 34 s, f = 41.7120. Structure annealed in 34 s, f = 32.9548. Structure annealed in 34 s, f = 18.8040. Structure annealed in 34 s, f = 30.4486. Structure annealed in 33 s, f = 33.5003. Structure annealed in 34 s, f = 49.7336. Structure annealed in 34 s, f = 43.3630. Structure annealed in 34 s, f = 45.8984. Structure annealed in 34 s, f = 13.6758. Structure annealed in 35 s, f = 52.5576. Structure annealed in 34 s, f = 19.1043. Structure annealed in 35 s, f = 39.3619. Structure annealed in 34 s, f = 30.9074. Structure annealed in 34 s, f = 23.5643. Structure annealed in 34 s, f = 50.3395. Structure annealed in 34 s, f = 30.2982. Structure annealed in 33 s, f = 30.6988. Structure annealed in 34 s, f = 32.5455. Structure annealed in 34 s, f = 38.2819. Structure annealed in 34 s, f = 79.3213. Structure annealed in 34 s, f = 42.8997. Structure annealed in 34 s, f = 17.3356. Structure annealed in 34 s, f = 33.0846. Structure annealed in 34 s, f = 53.6498. Structure annealed in 34 s, f = 24.6848. Structure annealed in 34 s, f = 42.6766. Structure annealed in 34 s, f = 21.0616. Structure annealed in 34 s, f = 24.4244. Structure annealed in 34 s, f = 27.2872. Structure annealed in 34 s, f = 27.8610. Structure annealed in 35 s, f = 38.7171. 100 structures finished in 856 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 13.68 45 12.7 0.78 2 12.0 0.27 21 385.5 35.36 2 15.79 46 13.6 0.90 3 14.7 0.30 17 362.8 34.96 3 16.74 53 15.8 0.77 10 16.4 0.36 21 388.4 33.11 4 17.34 53 16.5 1.34 6 12.9 0.27 15 310.8 47.45 5 18.80 50 17.5 1.23 6 15.4 0.30 23 395.2 24.58 6 19.10 59 17.4 0.84 8 16.8 0.30 28 449.9 35.39 7 20.12 62 18.6 0.81 15 18.2 0.33 29 453.0 31.18 8 21.06 56 19.2 1.29 12 16.2 0.71 26 420.8 27.91 9 22.00 69 20.6 0.90 10 17.5 0.39 31 481.9 31.43 10 23.41 68 22.2 0.97 17 21.1 0.41 28 446.4 30.07 11 23.56 72 23.2 0.87 15 19.0 0.58 33 472.7 32.35 12 23.63 54 17.6 0.88 13 17.5 0.42 34 543.6 30.18 13 23.68 61 19.7 1.05 17 19.2 0.39 29 514.4 37.11 14 24.42 60 20.5 1.54 11 21.0 0.49 28 432.2 31.65 15 24.55 65 23.3 1.25 17 19.3 0.29 29 456.6 32.93 16 24.68 69 22.5 0.98 16 21.0 0.52 35 514.5 29.71 17 24.89 53 18.5 0.90 18 20.6 0.46 34 493.4 41.87 18 24.94 72 22.9 1.20 12 18.3 0.59 26 445.3 48.14 19 25.42 69 20.8 1.72 6 15.8 0.43 26 497.6 31.91 20 25.43 48 17.0 0.89 13 18.2 0.33 34 550.7 34.55 Ave 21.66 59 19.0 1.05 11 17.6 0.41 27 450.8 34.09 +/- 3.52 9 3.0 0.26 5 2.5 0.12 6 60.0 5.75 Min 13.68 45 12.7 0.77 2 12.0 0.27 15 310.8 24.58 Max 25.43 72 23.3 1.72 18 21.1 0.71 35 550.7 48.14 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>