22-Dec-2004 21:14:51 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "at1g16640.seq" read, 102 residues. cyana> cyana> cyana> - CANDID: candid peaks=n15no,c13no,c13ar prot=at1g16640 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13ar prot=at1g16640 ------------------------------------------------------------ Peak list : n15no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CB ALA 2 60.732 14.500 24.200 CB THR 4 28.595 64.700 75.700 CG2 THR 4 63.231 17.500 25.700 CG1 VAL 7 63.555 15.300 26.200 CG2 VAL 7 60.965 15.300 26.200 HA GLN 8 6.213 3.150 5.830 CE MET 10 58.700 13.000 19.200 CG2 ILE 14 59.671 11.300 27.000 CD1 ILE 14 53.520 8.000 18.000 HA SER 18 5.980 3.570 5.900 CA SER 19 63.231 53.000 62.900 HG3 GLU- 23 1.197 1.480 2.790 CG2 ILE 24 57.728 11.300 27.000 CD1 ILE 24 52.549 8.000 18.000 CB ALA 34 62.260 14.500 24.200 CG2 ILE 38 59.671 11.300 27.000 CD1 ILE 38 54.491 8.000 18.000 CG2 THR 39 63.555 17.500 25.700 CG2 VAL 40 59.994 15.300 26.200 CB SER 46 23.416 58.300 70.000 CE3 TRP 50 123.763 117.630 121.930 NE1 TRP 50 132.237 126.260 132.070 HE3 TRP 50 8.134 6.660 7.950 CG2 THR 51 63.879 17.500 25.700 CG2 VAL 52 63.555 15.300 26.200 CE MET 54 58.700 13.000 19.200 N GLY 58 127.773 99.100 120.100 CG2 VAL 61 63.879 15.300 26.200 CG1 VAL 65 63.231 15.300 26.200 CG2 VAL 65 62.584 15.300 26.200 HA PHE 70 2.427 2.500 5.960 CA VAL 71 24.711 52.000 69.900 HA VAL 71 2.610 3.020 5.930 CG2 VAL 71 63.231 15.300 26.200 CG LYS+ 80 26.653 20.900 26.440 CG2 ILE 85 59.994 11.300 27.000 CD1 ILE 85 55.786 8.000 18.000 NE ARG+ 90 117.042 78.960 89.300 CB THR 91 29.243 64.700 75.700 CG2 THR 91 63.231 17.500 25.700 CG2 VAL 94 63.231 15.300 26.200 CG2 ILE 95 59.671 11.300 27.000 CD1 ILE 95 55.463 8.000 18.000 CG2 ILE 96 59.994 11.300 27.000 CD1 ILE 96 56.110 8.000 18.000 45 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 Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2603 peaks, 849 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 : c13ar Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - peakcheck: read peaks c13ar Peak list "c13ar.peaks" read, 293 peaks, 28 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. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2603 peaks, 849 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 293 peaks, 28 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 3134 of 10437 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.24E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 903 upper limits added, 4/0 at lower/upper bound, average 3.83 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 903 upper limits, 2877 assignments. - candid: caltab Distance constraints: -2.99 A: 25 2.8% 3.00-3.99 A: 533 59.0% 4.00-4.99 A: 344 38.1% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 903 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 6601 of 10437 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.95E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 2052 upper limits added, 37/11 at lower/upper bound, average 3.63 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 2052 upper limits, 5947 assignments. - candid: caltab Distance constraints: -2.99 A: 271 13.2% 3.00-3.99 A: 1230 59.9% 4.00-4.99 A: 530 25.8% 5.00-5.99 A: 21 1.0% 6.00- A: 0 0.0% All: 2052 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 702 of 10437 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.30E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 175 upper limits added, 4/0 at lower/upper bound, average 3.51 A. - candid: write upl c13ar-cycle1.upl Distance constraint file "c13ar-cycle1.upl" written, 175 upper limits, 580 assignments. - candid: caltab Distance constraints: -2.99 A: 13 7.4% 3.00-3.99 A: 143 81.7% 4.00-4.99 A: 19 10.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 175 100.0% - candid: distance delete 580 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 903 upper limits, 2877 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 2052 upper limits, 5947 assignments. - candid: distance unique 95 duplicate distance constraints deleted. - candid: read upl c13ar-cycle1.upl append Distance constraint file "c13ar-cycle1.upl" read, 175 upper limits, 580 assignments. - candid: distance unique 6 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 729 of 3029 distance constraints, 2437 of 9265 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 729 constraints: 1 unchanged, 728 combined, 0 deleted. - candid: distance select "*, *" 3029 of 3029 distance constraints, 11911 of 11911 assignments selected. - candid: distance multiple 778 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2251 upper limits, 10037 assignments. - candid: caltab Distance constraints: -2.99 A: 264 11.7% 3.00-3.99 A: 1561 69.3% 4.00-4.99 A: 422 18.7% 5.00-5.99 A: 4 0.2% 6.00- A: 0 0.0% All: 2251 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 2251 upper limits, 10037 assignments. - CANDID:ANNEAL: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39587). Structure annealed in 92 s, f = 936.422. Structure annealed in 92 s, f = 922.697. Structure annealed in 94 s, f = 1286.77. Structure annealed in 97 s, f = 1315.45. Structure annealed in 95 s, f = 1373.23. Structure annealed in 94 s, f = 975.880. Structure annealed in 94 s, f = 1093.11. Structure annealed in 95 s, f = 1454.50. Structure annealed in 91 s, f = 808.020. Structure annealed in 92 s, f = 1133.09. Structure annealed in 93 s, f = 854.453. Structure annealed in 94 s, f = 931.367. Structure annealed in 93 s, f = 881.018. Structure annealed in 95 s, f = 917.401. Structure annealed in 93 s, f = 996.846. Structure annealed in 94 s, f = 823.398. Structure annealed in 91 s, f = 825.831. Structure annealed in 91 s, f = 975.420. Structure annealed in 93 s, f = 1115.93. Structure annealed in 93 s, f = 744.060. Structure annealed in 94 s, f = 841.755. Structure annealed in 92 s, f = 822.323. Structure annealed in 95 s, f = 1173.59. Structure annealed in 96 s, f = 1098.21. Structure annealed in 91 s, f = 1198.48. Structure annealed in 90 s, f = 1033.98. Structure annealed in 93 s, f = 1045.61. Structure annealed in 94 s, f = 1079.56. Structure annealed in 93 s, f = 1137.12. Structure annealed in 94 s, f = 990.678. Structure annealed in 95 s, f = 1158.66. Structure annealed in 94 s, f = 990.505. Structure annealed in 91 s, f = 905.242. Structure annealed in 91 s, f = 670.522. Structure annealed in 93 s, f = 726.294. Structure annealed in 93 s, f = 852.139. Structure annealed in 93 s, f = 1136.41. Structure annealed in 95 s, f = 1029.40. Structure annealed in 96 s, f = 1220.35. Structure annealed in 95 s, f = 1210.00. Structure annealed in 90 s, f = 836.216. Structure annealed in 92 s, f = 1079.34. Structure annealed in 94 s, f = 1011.52. Structure annealed in 93 s, f = 702.897. Structure annealed in 94 s, f = 1357.18. Structure annealed in 95 s, f = 861.272. Structure annealed in 95 s, f = 1299.67. Structure annealed in 95 s, f = 1031.82. Structure annealed in 92 s, f = 1235.69. Structure annealed in 92 s, f = 1090.22. Structure annealed in 94 s, f = 1057.25. Structure annealed in 94 s, f = 1109.79. Structure annealed in 95 s, f = 1358.50. Structure annealed in 96 s, f = 1067.98. Structure annealed in 96 s, f = 1132.86. Structure annealed in 95 s, f = 1110.78. Structure annealed in 91 s, f = 902.268. Structure annealed in 92 s, f = 1108.62. Structure annealed in 92 s, f = 837.606. Structure annealed in 94 s, f = 1087.55. Structure annealed in 93 s, f = 1041.68. Structure annealed in 94 s, f = 927.151. Structure annealed in 95 s, f = 1059.77. Structure annealed in 95 s, f = 1193.28. Structure annealed in 92 s, f = 1088.37. Structure annealed in 91 s, f = 1010.47. Structure annealed in 94 s, f = 1362.29. Structure annealed in 94 s, f = 1191.65. Structure annealed in 92 s, f = 745.138. Structure annealed in 94 s, f = 1271.72. Structure annealed in 95 s, f = 1029.19. Structure annealed in 95 s, f = 1156.02. Structure annealed in 90 s, f = 798.968. Structure annealed in 93 s, f = 1267.54. Structure annealed in 93 s, f = 967.624. Structure annealed in 94 s, f = 1113.03. Structure annealed in 93 s, f = 1012.65. Structure annealed in 95 s, f = 1153.68. Structure annealed in 95 s, f = 1180.36. Structure annealed in 95 s, f = 1146.43. Structure annealed in 90 s, f = 747.507. Structure annealed in 90 s, f = 824.731. Structure annealed in 94 s, f = 1134.86. Structure annealed in 93 s, f = 1054.59. Structure annealed in 94 s, f = 1209.50. Structure annealed in 96 s, f = 1280.67. Structure annealed in 96 s, f = 1136.51. Structure annealed in 95 s, f = 1274.85. Structure annealed in 92 s, f = 1343.68. Structure annealed in 93 s, f = 1402.38. Structure annealed in 92 s, f = 796.510. Structure annealed in 93 s, f = 1242.88. Structure annealed in 93 s, f = 1030.14. Structure annealed in 95 s, f = 1234.91. Structure annealed in 89 s, f = 1161.08. Structure annealed in 93 s, f = 790.388. Structure annealed in 93 s, f = 1250.18. Structure annealed in 89 s, f = 791.309. Structure annealed in 92 s, f = 821.472. Structure annealed in 91 s, f = 739.167. 100 structures finished in 1215 s (12 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 1 670.52 40 427.8 3.42 348 184.3 1.15 78 2245.2136.86 2 702.90 44 424.8 4.56 369 200.2 1.22 76 1629.2154.43 3 726.29 49 458.0 4.81 397 208.7 1.09 83 1821.7152.10 4 739.14 48 438.8 3.59 400 213.9 1.16 83 2045.0139.61 5 744.06 50 446.0 3.83 396 203.0 1.10 78 1927.8129.73 6 745.14 50 448.1 3.65 374 196.1 1.39 89 2014.7120.86 7 747.51 51 441.2 4.60 401 210.7 1.13 79 1848.0155.30 8 790.39 58 461.7 3.91 427 230.0 1.11 77 1841.5132.53 9 791.31 53 446.0 3.67 525 267.2 1.57 77 1841.0124.07 10 796.51 53 474.5 4.56 398 210.1 1.01 76 1831.3140.72 11 798.96 45 448.8 3.86 499 255.9 1.19 81 2006.0138.38 12 808.02 62 482.8 3.87 438 231.1 0.94 78 1657.0137.23 13 821.47 63 470.3 4.05 460 241.1 1.08 86 2291.3125.55 14 822.32 51 434.6 4.19 512 266.0 1.53 84 2349.7137.35 15 823.40 58 468.4 4.25 491 247.3 1.50 79 1922.2159.73 16 824.73 47 430.5 4.14 558 280.3 1.17 94 2423.3142.10 17 825.83 47 462.0 3.71 484 252.9 1.00 96 2558.5139.11 18 836.22 53 446.7 4.06 516 269.2 1.30 85 2191.2147.19 19 837.61 56 480.8 3.72 492 250.2 1.02 94 2280.8157.87 20 841.67 54 465.0 3.51 503 257.4 1.16 81 2346.0136.17 Ave 784.70 52 452.8 4.00 449 233.8 1.19 83 2053.6140.34 +/- 48.50 6 17.0 0.39 60 27.9 0.18 6 258.7 10.92 Min 670.52 40 424.8 3.42 348 184.3 0.94 76 1629.2120.86 Max 841.67 63 482.8 4.81 558 280.3 1.57 96 2558.5159.73 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 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, 2251 upper limits, 10037 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2603 peaks, 849 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 293 peaks, 28 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1151 with diagonal assignment : 104 without assignment possibility : 35 with one assignment possibility : 95 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 379 with multiple volume contributions : 633 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 134 with assignment : 1017 with unique assignment : 454 with multiple assignment : 563 with reference assignment : 103 with identical reference assignment : 95 with compatible reference assignment : 8 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 914 Atoms with eliminated volume contribution > 2.5: HN MET 10 2.6 HN GLU- 16 3.1 HB THR 51 3.0 HN LYS+ 60 3.0 HN LEU 63 2.8 HN GLU- 77 4.0 HN ASP- 78 3.9 HA ASP- 78 4.6 HN TYR 86 3.0 HN ASP- 87 4.0 HN ASP- 89 4.0 HN PHE 92 3.0 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 944 with multiple volume contributions : 1244 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 166 with assignment : 2437 with unique assignment : 1193 with multiple assignment : 1244 with reference assignment : 849 with identical reference assignment : 551 with compatible reference assignment : 295 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1588 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.1 QE MET 10 3.0 HA PRO 12 3.2 HD22 ASN 29 4.0 HB3 PRO 33 3.0 QG PRO 35 3.0 QG2 ILE 38 3.8 QD1 LEU 42 3.0 QD ARG+ 53 3.0 QD PHE 62 3.0 HG3 GLN 83 3.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 4.0 QG2 ILE 95 3.0 QD1 ILE 96 4.0 Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 60 with multiple volume contributions : 172 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 72 with assignment : 221 with unique assignment : 73 with multiple assignment : 148 with reference assignment : 28 with identical reference assignment : 24 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 193 Atoms with eliminated volume contribution > 2.5: QD TYR 31 3.9 QD TYR 45 4.0 HD1 TRP 50 3.0 HE3 TRP 50 4.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 2327 of 7887 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.26E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 4904 of 7887 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.71E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 656 of 7887 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.54E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 7887 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 2055 of 7217 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 857 upper limits added, 0/33 at lower/upper bound, average 4.70 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 857 upper limits, 1752 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 68 7.9% 4.00-4.99 A: 512 59.7% 5.00-5.99 A: 273 31.9% 6.00- A: 0 0.0% All: 857 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 4585 of 7217 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.30E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1983 upper limits added, 23/16 at lower/upper bound, average 3.80 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1983 upper limits, 3862 assignments. - candid: caltab Distance constraints: -2.99 A: 183 9.2% 3.00-3.99 A: 1039 52.4% 4.00-4.99 A: 730 36.8% 5.00-5.99 A: 31 1.6% 6.00- A: 0 0.0% All: 1983 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 577 of 7217 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.91E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 174 upper limits added, 0/122 at lower/upper bound, average 5.36 A. - candid: write upl c13ar-cycle2.upl Distance constraint file "c13ar-cycle2.upl" written, 174 upper limits, 454 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 4 2.3% 4.00-4.99 A: 10 5.7% 5.00-5.99 A: 160 92.0% 6.00- A: 0 0.0% All: 174 100.0% - candid: distance delete 454 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 857 upper limits, 1752 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1983 upper limits, 3862 assignments. - candid: distance unique 319 duplicate distance constraints deleted. - candid: read upl c13ar-cycle2.upl append Distance constraint file "c13ar-cycle2.upl" read, 174 upper limits, 454 assignments. - candid: distance unique 19 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 595 of 2676 distance constraints, 1603 of 5678 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 595 constraints: 3 unchanged, 592 combined, 0 deleted. - candid: distance select "*, *" 2676 of 2676 distance constraints, 7272 of 7272 assignments selected. - candid: distance multiple 799 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1877 upper limits, 5958 assignments. - candid: caltab Distance constraints: -2.99 A: 109 5.8% 3.00-3.99 A: 847 45.1% 4.00-4.99 A: 717 38.2% 5.00-5.99 A: 204 10.9% 6.00- A: 0 0.0% All: 1877 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1877 upper limits, 5958 assignments. - CANDID:ANNEAL: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39587). Structure annealed in 62 s, f = 430.204. Structure annealed in 60 s, f = 198.161. Structure annealed in 61 s, f = 230.747. Structure annealed in 62 s, f = 281.184. Structure annealed in 62 s, f = 232.512. Structure annealed in 64 s, f = 502.021. Structure annealed in 61 s, f = 262.715. Structure annealed in 61 s, f = 217.831. Structure annealed in 61 s, f = 316.614. Structure annealed in 61 s, f = 206.487. Structure annealed in 60 s, f = 230.718. Structure annealed in 62 s, f = 282.662. Structure annealed in 61 s, f = 218.982. Structure annealed in 61 s, f = 221.285. Structure annealed in 62 s, f = 267.663. Structure annealed in 62 s, f = 234.992. Structure annealed in 61 s, f = 243.022. Structure annealed in 61 s, f = 229.453. Structure annealed in 61 s, f = 199.945. Structure annealed in 62 s, f = 336.887. Structure annealed in 61 s, f = 219.599. Structure annealed in 63 s, f = 399.714. Structure annealed in 62 s, f = 230.962. Structure annealed in 61 s, f = 214.723. Structure annealed in 61 s, f = 216.497. Structure annealed in 63 s, f = 531.581. Structure annealed in 61 s, f = 280.421. Structure annealed in 62 s, f = 342.913. Structure annealed in 62 s, f = 271.173. Structure annealed in 63 s, f = 307.917. Structure annealed in 62 s, f = 224.012. Structure annealed in 62 s, f = 229.412. Structure annealed in 61 s, f = 270.090. Structure annealed in 62 s, f = 337.382. Structure annealed in 63 s, f = 468.317. Structure annealed in 61 s, f = 223.816. Structure annealed in 61 s, f = 243.513. Structure annealed in 62 s, f = 270.692. Structure annealed in 62 s, f = 275.566. Structure annealed in 62 s, f = 331.674. Structure annealed in 60 s, f = 241.033. Structure annealed in 61 s, f = 246.086. Structure annealed in 61 s, f = 217.648. Structure annealed in 63 s, f = 494.870. Structure annealed in 62 s, f = 230.376. Structure annealed in 62 s, f = 282.062. Structure annealed in 64 s, f = 501.780. Structure annealed in 62 s, f = 230.826. Structure annealed in 60 s, f = 210.127. Structure annealed in 60 s, f = 220.997. Structure annealed in 62 s, f = 434.031. Structure annealed in 61 s, f = 229.493. Structure annealed in 61 s, f = 220.323. Structure annealed in 61 s, f = 245.909. Structure annealed in 61 s, f = 234.273. Structure annealed in 63 s, f = 391.605. Structure annealed in 61 s, f = 353.589. Structure annealed in 62 s, f = 457.687. Structure annealed in 62 s, f = 423.891. Structure annealed in 63 s, f = 510.420. Structure annealed in 61 s, f = 218.390. Structure annealed in 61 s, f = 203.366. Structure annealed in 63 s, f = 465.317. Structure annealed in 63 s, f = 352.851. Structure annealed in 61 s, f = 214.135. Structure annealed in 61 s, f = 227.374. Structure annealed in 62 s, f = 514.337. Structure annealed in 61 s, f = 205.615. Structure annealed in 62 s, f = 280.518. Structure annealed in 61 s, f = 216.546. Structure annealed in 62 s, f = 224.437. Structure annealed in 63 s, f = 485.087. Structure annealed in 63 s, f = 594.883. Structure annealed in 60 s, f = 281.543. Structure annealed in 62 s, f = 276.881. Structure annealed in 60 s, f = 219.547. Structure annealed in 61 s, f = 227.034. Structure annealed in 61 s, f = 238.243. Structure annealed in 62 s, f = 215.427. Structure annealed in 62 s, f = 249.310. Structure annealed in 61 s, f = 227.655. Structure annealed in 62 s, f = 394.326. Structure annealed in 61 s, f = 259.584. Structure annealed in 62 s, f = 223.013. Structure annealed in 62 s, f = 315.693. Structure annealed in 62 s, f = 263.817. Structure annealed in 63 s, f = 317.490. Structure annealed in 62 s, f = 204.726. Structure annealed in 61 s, f = 248.935. Structure annealed in 61 s, f = 327.853. Structure annealed in 61 s, f = 211.082. Structure annealed in 62 s, f = 269.003. Structure annealed in 61 s, f = 293.746. Structure annealed in 63 s, f = 401.321. Structure annealed in 61 s, f = 239.067. Structure annealed in 60 s, f = 200.656. Structure annealed in 63 s, f = 544.040. Structure annealed in 63 s, f = 465.388. Structure annealed in 62 s, f = 374.375. Structure annealed in 61 s, f = 215.526. 100 structures finished in 801 s (8 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 1 198.16 34 140.6 1.90 110 65.7 0.82 48 1122.7134.20 2 199.95 29 135.9 1.87 97 68.2 1.04 61 1218.5132.99 3 200.66 34 146.4 2.18 100 68.4 0.72 60 1174.2150.77 4 203.37 32 145.0 1.95 105 73.1 0.86 60 1231.9134.94 5 204.73 27 147.8 2.07 103 68.6 0.79 58 1244.3133.90 6 205.61 32 143.5 1.86 108 72.3 0.92 56 1234.1136.12 7 206.49 33 145.1 1.96 81 68.3 0.68 59 1222.0139.66 8 210.13 28 150.2 1.78 110 73.2 0.75 58 1249.5134.92 9 211.08 31 152.3 1.70 113 76.1 0.80 56 1195.0141.69 10 214.13 37 154.4 2.34 112 75.6 0.66 58 1255.2144.88 11 214.72 30 146.6 1.94 130 79.3 0.80 62 1292.1139.24 12 215.43 33 147.7 1.85 131 84.2 0.77 63 1310.9141.17 13 215.53 37 151.2 1.77 118 79.2 0.74 61 1253.8142.73 14 216.50 36 152.0 1.86 108 76.3 0.90 62 1269.7134.02 15 216.55 32 145.1 1.98 114 72.7 0.80 63 1369.1139.91 16 217.65 39 151.3 1.87 109 70.6 0.75 69 1386.0142.05 17 217.83 35 151.3 1.88 113 77.5 1.04 59 1180.6136.34 18 218.39 33 153.1 2.50 108 79.4 0.71 62 1234.4139.58 19 218.98 48 166.0 2.66 116 75.3 0.80 69 1161.1 88.22 20 219.55 40 153.5 1.69 124 78.0 0.70 60 1255.2143.28 Ave 211.27 34 149.0 1.98 111 74.1 0.80 60 1243.0136.53 +/- 6.88 5 6.0 0.25 11 4.7 0.10 4 62.4 11.92 Min 198.16 27 135.9 1.69 81 65.7 0.66 48 1122.7 88.22 Max 219.55 48 166.0 2.66 131 84.2 1.04 69 1386.0150.77 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 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, 1877 upper limits, 5958 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2603 peaks, 849 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 293 peaks, 28 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1151 with diagonal assignment : 104 without assignment possibility : 35 with one assignment possibility : 95 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 661 with multiple volume contributions : 351 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 141 with assignment : 1010 with unique assignment : 720 with multiple assignment : 290 with reference assignment : 103 with identical reference assignment : 95 with compatible reference assignment : 8 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 907 Atoms with eliminated volume contribution > 2.5: HN VAL 7 3.0 HN MET 10 4.5 HN LEU 42 3.0 HN ARG+ 57 2.8 HN LYS+ 60 3.0 HN LEU 63 3.9 HN PHE 70 3.5 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.7 HN ASP- 87 5.0 HN ASP- 89 3.0 HN PHE 92 3.0 HN MET 101 3.0 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1600 with multiple volume contributions : 588 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 164 with assignment : 2439 with unique assignment : 1840 with multiple assignment : 599 with reference assignment : 849 with identical reference assignment : 690 with compatible reference assignment : 156 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1590 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.5 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG2 ILE 38 2.8 HA THR 64 3.4 QG2 VAL 71 2.7 QD1 LEU 76 4.0 HG3 GLN 83 3.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 3.0 QG2 ILE 95 3.0 QD1 ILE 96 3.0 Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 130 with multiple volume contributions : 102 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 72 with assignment : 221 with unique assignment : 142 with multiple assignment : 79 with reference assignment : 28 with identical reference assignment : 24 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 193 Atoms with eliminated volume contribution > 2.5: QE PHE 9 3.0 QD TYR 31 3.9 HE3 TRP 50 4.0 HE3 TRP 67 3.0 QD PHE 92 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1527 of 5305 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.11E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3375 of 5305 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.45E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 403 of 5305 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.78E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 5305 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1416 of 5000 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.50E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 829 upper limits added, 0/2 at lower/upper bound, average 4.55 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 829 upper limits, 1085 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 119 14.4% 4.00-4.99 A: 538 64.9% 5.00-5.99 A: 167 20.1% 6.00- A: 0 0.0% All: 829 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3210 of 5000 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.95E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1928 upper limits added, 37/11 at lower/upper bound, average 3.62 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1928 upper limits, 2432 assignments. - candid: caltab Distance constraints: -2.99 A: 264 13.7% 3.00-3.99 A: 1158 60.1% 4.00-4.99 A: 485 25.2% 5.00-5.99 A: 21 1.1% 6.00- A: 0 0.0% All: 1928 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 374 of 5000 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.21E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 168 upper limits added, 0/46 at lower/upper bound, average 5.01 A. - candid: write upl c13ar-cycle3.upl Distance constraint file "c13ar-cycle3.upl" written, 168 upper limits, 245 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 4.8% 4.00-4.99 A: 68 40.5% 5.00-5.99 A: 92 54.8% 6.00- A: 0 0.0% All: 168 100.0% - candid: distance delete 245 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 829 upper limits, 1085 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1928 upper limits, 2432 assignments. - candid: distance unique 598 duplicate distance constraints deleted. - candid: read upl c13ar-cycle3.upl append Distance constraint file "c13ar-cycle3.upl" read, 168 upper limits, 245 assignments. - candid: distance unique 49 duplicate distance constraints deleted. - candid: distance multiple 595 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1683 upper limits, 2388 assignments. - candid: caltab Distance constraints: -2.99 A: 111 6.6% 3.00-3.99 A: 727 43.2% 4.00-4.99 A: 627 37.3% 5.00-5.99 A: 218 13.0% 6.00- A: 0 0.0% All: 1683 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 1683 upper limits, 2388 assignments. - CANDID:ANNEAL: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39587). Structure annealed in 43 s, f = 289.913. Structure annealed in 42 s, f = 284.921. Structure annealed in 42 s, f = 272.672. Structure annealed in 43 s, f = 275.467. Structure annealed in 43 s, f = 311.616. Structure annealed in 43 s, f = 270.737. Structure annealed in 43 s, f = 276.918. Structure annealed in 43 s, f = 269.402. Structure annealed in 45 s, f = 886.799. Structure annealed in 42 s, f = 280.344. Structure annealed in 43 s, f = 258.655. Structure annealed in 43 s, f = 268.203. Structure annealed in 43 s, f = 285.256. Structure annealed in 43 s, f = 292.123. Structure annealed in 43 s, f = 290.495. Structure annealed in 43 s, f = 290.943. Structure annealed in 42 s, f = 294.525. Structure annealed in 42 s, f = 311.324. Structure annealed in 43 s, f = 270.968. Structure annealed in 43 s, f = 287.688. Structure annealed in 43 s, f = 272.538. Structure annealed in 43 s, f = 262.827. Structure annealed in 42 s, f = 298.812. Structure annealed in 43 s, f = 270.028. Structure annealed in 42 s, f = 268.762. Structure annealed in 42 s, f = 259.781. Structure annealed in 43 s, f = 273.376. Structure annealed in 42 s, f = 289.960. Structure annealed in 43 s, f = 310.721. Structure annealed in 43 s, f = 270.261. Structure annealed in 43 s, f = 268.629. Structure annealed in 43 s, f = 315.347. Structure annealed in 43 s, f = 276.605. Structure annealed in 43 s, f = 297.027. Structure annealed in 43 s, f = 296.708. Structure annealed in 43 s, f = 268.917. Structure annealed in 43 s, f = 292.743. Structure annealed in 43 s, f = 272.389. Structure annealed in 46 s, f = 962.424. Structure annealed in 43 s, f = 327.433. Structure annealed in 42 s, f = 268.970. Structure annealed in 44 s, f = 909.284. Structure annealed in 42 s, f = 265.735. Structure annealed in 43 s, f = 317.785. Structure annealed in 43 s, f = 300.456. Structure annealed in 43 s, f = 271.897. Structure annealed in 42 s, f = 292.289. Structure annealed in 43 s, f = 276.710. Structure annealed in 43 s, f = 305.512. Structure annealed in 43 s, f = 307.091. Structure annealed in 42 s, f = 318.225. Structure annealed in 45 s, f = 920.449. Structure annealed in 42 s, f = 266.482. Structure annealed in 43 s, f = 274.847. Structure annealed in 43 s, f = 263.924. Structure annealed in 43 s, f = 282.921. Structure annealed in 42 s, f = 294.177. Structure annealed in 42 s, f = 261.725. Structure annealed in 43 s, f = 266.867. Structure annealed in 43 s, f = 284.470. Structure annealed in 45 s, f = 889.437. Structure annealed in 43 s, f = 256.379. Structure annealed in 43 s, f = 300.083. Structure annealed in 43 s, f = 278.858. Structure annealed in 42 s, f = 314.262. Structure annealed in 42 s, f = 253.124. Structure annealed in 42 s, f = 280.791. Structure annealed in 43 s, f = 279.729. Structure annealed in 43 s, f = 287.723. Structure annealed in 43 s, f = 271.948. Structure annealed in 43 s, f = 299.137. Structure annealed in 43 s, f = 345.826. Structure annealed in 43 s, f = 272.955. Structure annealed in 42 s, f = 263.325. Structure annealed in 43 s, f = 308.567. Structure annealed in 43 s, f = 277.024. Structure annealed in 43 s, f = 268.672. Structure annealed in 43 s, f = 273.875. Structure annealed in 43 s, f = 285.324. Structure annealed in 43 s, f = 293.416. Structure annealed in 42 s, f = 280.154. Structure annealed in 42 s, f = 287.397. Structure annealed in 42 s, f = 271.246. Structure annealed in 43 s, f = 282.520. Structure annealed in 43 s, f = 282.749. Structure annealed in 43 s, f = 296.644. Structure annealed in 42 s, f = 269.032. Structure annealed in 43 s, f = 285.770. Structure annealed in 43 s, f = 295.476. Structure annealed in 42 s, f = 276.335. Structure annealed in 42 s, f = 275.886. Structure annealed in 43 s, f = 315.145. Structure annealed in 43 s, f = 284.600. Structure annealed in 42 s, f = 260.952. Structure annealed in 43 s, f = 282.296. Structure annealed in 43 s, f = 271.762. Structure annealed in 42 s, f = 284.562. Structure annealed in 42 s, f = 308.215. Structure annealed in 35 s, f = 272.001. Structure annealed in 35 s, f = 284.227. 100 structures finished in 554 s (5 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 1 253.12 105 195.4 2.23 143 83.6 0.71 57 1268.1133.69 2 256.37 103 192.7 2.07 146 89.2 0.74 57 1265.3137.28 3 258.65 123 197.0 2.23 152 89.7 0.88 56 1278.3128.94 4 259.78 117 195.4 2.12 146 87.2 0.85 58 1324.3130.54 5 260.95 116 198.9 2.25 145 83.7 0.71 64 1326.9132.71 6 261.73 116 197.7 2.27 159 86.3 0.73 61 1260.6132.43 7 262.83 116 202.1 2.27 139 86.4 0.80 68 1307.4130.35 8 263.33 113 198.8 2.22 157 90.6 0.77 57 1204.1134.17 9 263.92 121 203.9 2.02 160 89.9 0.81 56 1259.6130.05 10 265.74 120 198.5 1.90 148 90.1 0.87 55 1297.8129.49 11 266.48 121 200.5 2.23 153 92.6 0.97 60 1263.4134.93 12 266.84 114 202.1 2.18 147 91.7 0.75 54 1286.6135.96 13 268.20 120 200.5 2.08 157 92.0 0.91 61 1330.0130.24 14 268.63 123 205.8 2.03 164 95.1 0.79 57 1258.2130.18 15 268.67 119 203.1 2.23 146 88.5 0.70 63 1357.4135.54 16 268.76 129 199.4 2.07 135 87.6 0.71 65 1349.8136.91 17 268.92 120 199.4 2.02 150 92.0 0.77 59 1339.8130.22 18 268.97 119 199.6 2.84 144 89.8 0.71 60 1302.9134.76 19 269.03 132 207.7 2.08 151 92.4 0.78 59 1268.9130.30 20 269.40 127 210.4 2.11 147 89.4 0.80 61 1266.9129.74 Ave 264.52 119 200.5 2.17 149 89.4 0.79 59 1290.8132.42 +/- 4.68 7 4.2 0.18 7 2.9 0.07 3 37.7 2.67 Min 253.12 103 192.7 1.90 135 83.6 0.70 54 1204.1128.94 Max 269.40 132 210.4 2.84 164 95.1 0.97 68 1357.4137.28 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 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, 1683 upper limits, 2388 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2603 peaks, 849 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 293 peaks, 28 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1151 with diagonal assignment : 104 without assignment possibility : 35 with one assignment possibility : 95 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 699 with multiple volume contributions : 313 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 140 with assignment : 1011 with unique assignment : 752 with multiple assignment : 259 with reference assignment : 103 with identical reference assignment : 95 with compatible reference assignment : 8 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 908 Atoms with eliminated volume contribution > 2.5: HN MET 10 4.4 HN PHE 32 2.7 HN LEU 42 3.0 HB THR 51 3.0 HN ARG+ 57 2.8 HN LYS+ 60 3.0 HN LEU 63 4.0 HN PHE 70 3.6 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.7 HN ASP- 87 5.0 HN ASP- 89 3.0 HN PHE 92 3.0 HN MET 101 3.0 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1678 with multiple volume contributions : 510 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 166 with assignment : 2437 with unique assignment : 1912 with multiple assignment : 525 with reference assignment : 849 with identical reference assignment : 698 with compatible reference assignment : 148 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1588 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.4 QD1 LEU 22 3.0 HD22 ASN 29 4.0 HG3 MET 54 2.6 HA THR 64 2.8 QG2 VAL 65 3.0 QG2 VAL 71 2.6 QD1 LEU 76 4.0 HG3 GLN 83 3.0 HN PHE 84 3.0 HA TYR 86 3.0 QG2 ILE 95 3.0 QD1 ILE 96 5.0 Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 147 with multiple volume contributions : 85 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 74 with assignment : 219 with unique assignment : 154 with multiple assignment : 65 with reference assignment : 28 with identical reference assignment : 24 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 191 Atoms with eliminated volume contribution > 2.5: QE PHE 9 4.0 QD TYR 31 4.0 QD TYR 45 4.0 HE3 TRP 50 4.0 HE3 TRP 67 3.0 QD PHE 92 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1469 of 5103 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.24E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3254 of 5103 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.11E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 380 of 5103 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 5103 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1376 of 4841 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.28E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 818 upper limits added, 0/1 at lower/upper bound, average 4.43 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 818 upper limits, 1034 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 165 20.2% 4.00-4.99 A: 551 67.4% 5.00-5.99 A: 97 11.9% 6.00- A: 0 0.0% All: 818 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3116 of 4841 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.24E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1874 upper limits added, 42/8 at lower/upper bound, average 3.51 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1874 upper limits, 2284 assignments. - candid: caltab Distance constraints: -2.99 A: 351 18.7% 3.00-3.99 A: 1180 63.0% 4.00-4.99 A: 324 17.3% 5.00-5.99 A: 18 1.0% 6.00- A: 0 0.0% All: 1874 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 349 of 4841 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.93E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 156 upper limits added, 0/0 at lower/upper bound, average 4.28 A. - candid: write upl c13ar-cycle4.upl Distance constraint file "c13ar-cycle4.upl" written, 156 upper limits, 208 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.6% 3.00-3.99 A: 35 22.4% 4.00-4.99 A: 106 67.9% 5.00-5.99 A: 11 7.1% 6.00- A: 0 0.0% All: 156 100.0% - candid: distance delete 208 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 818 upper limits, 1034 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1874 upper limits, 2284 assignments. - candid: distance unique 618 duplicate distance constraints deleted. - candid: read upl c13ar-cycle4.upl append Distance constraint file "c13ar-cycle4.upl" read, 156 upper limits, 208 assignments. - candid: distance unique 49 duplicate distance constraints deleted. - candid: distance multiple 554 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1627 upper limits, 2174 assignments. - candid: caltab Distance constraints: -2.99 A: 164 10.1% 3.00-3.99 A: 758 46.6% 4.00-4.99 A: 613 37.7% 5.00-5.99 A: 92 5.7% 6.00- A: 0 0.0% All: 1627 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1627 upper limits, 2174 assignments. - CANDID:ANNEAL: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39587). Structure annealed in 41 s, f = 214.967. Structure annealed in 41 s, f = 220.028. Structure annealed in 41 s, f = 230.663. Structure annealed in 41 s, f = 207.566. Structure annealed in 44 s, f = 857.024. Structure annealed in 41 s, f = 216.456. Structure annealed in 41 s, f = 208.211. Structure annealed in 43 s, f = 858.800. Structure annealed in 41 s, f = 214.820. Structure annealed in 41 s, f = 209.740. Structure annealed in 40 s, f = 202.711. Structure annealed in 41 s, f = 237.713. Structure annealed in 41 s, f = 207.247. Structure annealed in 41 s, f = 236.351. Structure annealed in 41 s, f = 217.405. Structure annealed in 40 s, f = 207.775. Structure annealed in 41 s, f = 203.708. Structure annealed in 41 s, f = 203.698. Structure annealed in 41 s, f = 217.568. Structure annealed in 41 s, f = 230.301. Structure annealed in 43 s, f = 817.378. Structure annealed in 41 s, f = 210.271. Structure annealed in 41 s, f = 220.653. Structure annealed in 42 s, f = 213.032. Structure annealed in 41 s, f = 208.452. Structure annealed in 40 s, f = 200.412. Structure annealed in 43 s, f = 916.162. Structure annealed in 41 s, f = 207.079. Structure annealed in 41 s, f = 259.278. Structure annealed in 41 s, f = 211.218. Structure annealed in 40 s, f = 196.634. Structure annealed in 41 s, f = 225.566. Structure annealed in 41 s, f = 207.420. Structure annealed in 41 s, f = 229.890. Structure annealed in 41 s, f = 247.673. Structure annealed in 40 s, f = 195.949. Structure annealed in 41 s, f = 242.003. Structure annealed in 41 s, f = 208.941. Structure annealed in 41 s, f = 213.425. Structure annealed in 41 s, f = 199.008. Structure annealed in 41 s, f = 251.772. Structure annealed in 41 s, f = 207.975. Structure annealed in 41 s, f = 227.359. Structure annealed in 40 s, f = 193.293. Structure annealed in 41 s, f = 237.009. Structure annealed in 41 s, f = 212.217. Structure annealed in 41 s, f = 206.910. Structure annealed in 41 s, f = 224.717. Structure annealed in 40 s, f = 215.359. Structure annealed in 41 s, f = 220.647. Structure annealed in 41 s, f = 216.464. Structure annealed in 41 s, f = 207.685. Structure annealed in 41 s, f = 211.356. Structure annealed in 41 s, f = 224.330. Structure annealed in 41 s, f = 226.655. Structure annealed in 41 s, f = 207.421. Structure annealed in 40 s, f = 216.910. Structure annealed in 41 s, f = 254.748. Structure annealed in 40 s, f = 207.148. Structure annealed in 41 s, f = 204.073. Structure annealed in 40 s, f = 225.989. Structure annealed in 41 s, f = 216.646. Structure annealed in 41 s, f = 224.178. Structure annealed in 41 s, f = 204.462. Structure annealed in 41 s, f = 214.024. Structure annealed in 40 s, f = 212.421. Structure annealed in 40 s, f = 199.703. Structure annealed in 41 s, f = 221.566. Structure annealed in 41 s, f = 233.755. Structure annealed in 40 s, f = 202.904. Structure annealed in 41 s, f = 229.645. Structure annealed in 41 s, f = 239.857. Structure annealed in 40 s, f = 205.730. Structure annealed in 41 s, f = 233.796. Structure annealed in 41 s, f = 227.326. Structure annealed in 41 s, f = 234.202. Structure annealed in 41 s, f = 217.225. Structure annealed in 40 s, f = 197.239. Structure annealed in 41 s, f = 226.994. Structure annealed in 41 s, f = 228.118. Structure annealed in 41 s, f = 268.122. Structure annealed in 40 s, f = 195.138. Structure annealed in 40 s, f = 227.305. Structure annealed in 41 s, f = 264.481. Structure annealed in 41 s, f = 197.429. Structure annealed in 40 s, f = 196.544. Structure annealed in 41 s, f = 208.094. Structure annealed in 41 s, f = 219.804. Structure annealed in 40 s, f = 223.961. Structure annealed in 40 s, f = 226.927. Structure annealed in 40 s, f = 215.915. Structure annealed in 41 s, f = 205.277. Structure annealed in 41 s, f = 214.128. Structure annealed in 41 s, f = 238.034. Structure annealed in 41 s, f = 240.055. Structure annealed in 40 s, f = 230.955. Structure annealed in 33 s, f = 218.404. Structure annealed in 40 s, f = 219.123. Structure annealed in 40 s, f = 237.826. Structure annealed in 32 s, f = 203.167. 100 structures finished in 531 s (5 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 1 193.29 247 168.0 1.17 105 68.3 0.63 51 1196.9127.67 2 195.14 246 171.4 1.32 99 66.8 0.64 56 1198.5126.93 3 195.95 258 172.7 1.38 99 67.2 0.80 55 1142.0127.26 4 196.54 245 172.7 1.56 109 67.3 0.54 54 1147.6126.67 5 196.63 251 172.1 1.32 116 73.8 0.60 55 1171.1125.65 6 197.24 246 170.4 1.38 119 72.9 0.63 53 1161.7126.04 7 197.43 239 170.5 1.36 116 73.9 0.67 50 1161.7127.34 8 199.01 243 166.3 1.43 115 73.1 0.66 53 1197.7127.27 9 199.70 237 165.9 1.45 117 73.4 0.61 58 1207.1125.01 10 200.41 234 172.2 1.68 96 65.7 0.68 56 1185.1128.13 11 202.71 247 172.4 1.55 114 71.9 0.67 60 1257.2130.82 12 202.90 254 179.6 1.30 104 69.9 0.84 56 1217.0127.39 13 203.16 235 171.7 1.35 107 71.8 0.77 57 1217.2129.02 14 203.70 251 175.1 1.49 124 70.8 0.64 55 1189.8128.67 15 203.71 257 180.5 1.37 107 70.8 0.60 53 1137.6126.84 16 204.07 234 173.8 1.33 124 74.2 0.63 59 1231.7133.49 17 204.46 236 174.8 1.30 106 75.2 0.64 50 1183.9128.54 18 205.28 243 174.0 1.33 129 74.1 0.61 52 1183.6126.44 19 205.73 244 180.6 1.35 103 63.6 0.83 56 1237.8130.53 20 206.91 256 177.3 1.36 120 71.3 0.82 52 1187.3125.93 Ave 200.70 245 173.1 1.39 111 70.8 0.68 55 1190.6127.78 +/- 3.95 8 4.0 0.11 9 3.2 0.09 3 31.1 1.96 Min 193.29 234 165.9 1.17 96 63.6 0.54 50 1137.6125.01 Max 206.91 258 180.6 1.68 129 75.2 0.84 60 1257.2133.49 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 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, 1627 upper limits, 2174 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2603 peaks, 849 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 293 peaks, 28 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1151 with diagonal assignment : 104 without assignment possibility : 35 with one assignment possibility : 95 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 759 with multiple volume contributions : 253 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 142 with assignment : 1009 with unique assignment : 804 with multiple assignment : 205 with reference assignment : 103 with identical reference assignment : 95 with compatible reference assignment : 8 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 906 Atoms with eliminated volume contribution > 2.5: HN GLU- 6 3.0 HN VAL 7 3.0 HN MET 10 4.3 HB THR 51 3.0 HN ARG+ 57 2.7 HN LYS+ 60 3.0 HN PHE 62 3.0 HN LEU 63 4.0 HN PHE 70 3.5 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.7 HN ASP- 87 5.0 HN ASP- 89 3.0 HN PHE 92 3.0 HN MET 101 2.9 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1746 with multiple volume contributions : 442 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 170 with assignment : 2433 with unique assignment : 1970 with multiple assignment : 463 with reference assignment : 849 with identical reference assignment : 701 with compatible reference assignment : 145 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1584 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.0 QD1 LEU 22 3.0 HD21 ASN 29 2.6 HD22 ASN 29 4.0 QG1 VAL 40 2.8 QG2 VAL 52 3.2 HA THR 64 2.7 QG2 VAL 65 3.0 QD1 LEU 76 4.0 HG3 GLN 83 2.9 HN PHE 84 3.0 HA TYR 86 3.0 QG2 ILE 95 3.0 QD1 ILE 96 5.0 Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 165 with multiple volume contributions : 67 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 74 with assignment : 219 with unique assignment : 169 with multiple assignment : 50 with reference assignment : 28 with identical reference assignment : 24 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 191 Atoms with eliminated volume contribution > 2.5: QE PHE 9 4.0 QD TYR 31 3.6 QD TYR 45 4.0 HE3 TRP 50 4.0 HE3 TRP 67 2.9 QD PHE 92 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1390 of 4902 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.90E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3155 of 4902 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.63E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 357 of 4902 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.34E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4902 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1327 of 4705 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 812 upper limits added, 0/17 at lower/upper bound, average 4.64 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 812 upper limits, 979 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 85 10.5% 4.00-4.99 A: 506 62.3% 5.00-5.99 A: 217 26.7% 6.00- A: 0 0.0% All: 812 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3040 of 4705 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.26E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1875 upper limits added, 31/13 at lower/upper bound, average 3.67 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1875 upper limits, 2209 assignments. - candid: caltab Distance constraints: -2.99 A: 242 12.9% 3.00-3.99 A: 1079 57.5% 4.00-4.99 A: 530 28.3% 5.00-5.99 A: 24 1.3% 6.00- A: 0 0.0% All: 1875 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 338 of 4705 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.87E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 158 upper limits added, 0/0 at lower/upper bound, average 4.35 A. - candid: write upl c13ar-cycle5.upl Distance constraint file "c13ar-cycle5.upl" written, 158 upper limits, 199 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.5% 3.00-3.99 A: 31 19.6% 4.00-4.99 A: 107 67.7% 5.00-5.99 A: 16 10.1% 6.00- A: 0 0.0% All: 158 100.0% - candid: distance delete 199 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 812 upper limits, 979 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1875 upper limits, 2209 assignments. - candid: distance unique 632 duplicate distance constraints deleted. - candid: read upl c13ar-cycle5.upl append Distance constraint file "c13ar-cycle5.upl" read, 158 upper limits, 199 assignments. - candid: distance unique 53 duplicate distance constraints deleted. - candid: distance multiple 609 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1551 upper limits, 1966 assignments. - candid: caltab Distance constraints: -2.99 A: 95 6.1% 3.00-3.99 A: 644 41.5% 4.00-4.99 A: 621 40.0% 5.00-5.99 A: 191 12.3% 6.00- A: 0 0.0% All: 1551 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 1551 upper limits, 1966 assignments. - CANDID:ANNEAL: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39587). Structure annealed in 38 s, f = 141.089. Structure annealed in 38 s, f = 141.589. Structure annealed in 38 s, f = 139.953. Structure annealed in 42 s, f = 771.090. Structure annealed in 39 s, f = 140.319. Structure annealed in 39 s, f = 143.137. Structure annealed in 39 s, f = 139.895. Structure annealed in 39 s, f = 158.165. Structure annealed in 38 s, f = 142.181. Structure annealed in 38 s, f = 146.492. Structure annealed in 39 s, f = 151.099. Structure annealed in 39 s, f = 136.655. Structure annealed in 39 s, f = 143.055. Structure annealed in 39 s, f = 165.669. Structure annealed in 39 s, f = 173.927. Structure annealed in 40 s, f = 167.532. Structure annealed in 41 s, f = 687.129. Structure annealed in 41 s, f = 659.880. Structure annealed in 39 s, f = 149.953. Structure annealed in 39 s, f = 149.725. Structure annealed in 39 s, f = 139.806. Structure annealed in 40 s, f = 181.365. Structure annealed in 41 s, f = 705.006. Structure annealed in 39 s, f = 160.445. Structure annealed in 38 s, f = 145.930. Structure annealed in 39 s, f = 146.979. Structure annealed in 40 s, f = 148.990. Structure annealed in 42 s, f = 746.248. Structure annealed in 39 s, f = 145.808. Structure annealed in 39 s, f = 181.891. Structure annealed in 39 s, f = 148.401. Structure annealed in 39 s, f = 154.698. Structure annealed in 38 s, f = 134.896. Structure annealed in 39 s, f = 145.074. Structure annealed in 39 s, f = 159.704. Structure annealed in 39 s, f = 181.329. Structure annealed in 39 s, f = 147.716. Structure annealed in 39 s, f = 142.501. Structure annealed in 39 s, f = 148.085. Structure annealed in 39 s, f = 149.694. Structure annealed in 38 s, f = 149.632. Structure annealed in 38 s, f = 169.131. Structure annealed in 39 s, f = 154.887. Structure annealed in 39 s, f = 141.307. Structure annealed in 38 s, f = 158.410. Structure annealed in 39 s, f = 144.315. Structure annealed in 39 s, f = 175.064. Structure annealed in 39 s, f = 203.018. Structure annealed in 38 s, f = 169.615. Structure annealed in 38 s, f = 151.996. Structure annealed in 38 s, f = 185.960. Structure annealed in 39 s, f = 143.872. Structure annealed in 39 s, f = 139.883. Structure annealed in 38 s, f = 162.729. Structure annealed in 39 s, f = 183.532. Structure annealed in 39 s, f = 144.461. Structure annealed in 38 s, f = 164.905. Structure annealed in 38 s, f = 152.901. Structure annealed in 38 s, f = 169.595. Structure annealed in 39 s, f = 157.465. Structure annealed in 39 s, f = 148.692. Structure annealed in 39 s, f = 149.495. Structure annealed in 39 s, f = 155.645. Structure annealed in 39 s, f = 148.447. Structure annealed in 38 s, f = 174.155. Structure annealed in 39 s, f = 139.805. Structure annealed in 39 s, f = 177.380. Structure annealed in 39 s, f = 146.677. Structure annealed in 39 s, f = 173.340. Structure annealed in 39 s, f = 146.231. Structure annealed in 39 s, f = 163.287. Structure annealed in 39 s, f = 144.097. Structure annealed in 38 s, f = 159.452. Structure annealed in 38 s, f = 147.649. Structure annealed in 38 s, f = 138.080. Structure annealed in 39 s, f = 186.485. Structure annealed in 39 s, f = 152.570. Structure annealed in 39 s, f = 144.259. Structure annealed in 39 s, f = 172.132. Structure annealed in 39 s, f = 151.297. Structure annealed in 38 s, f = 165.723. Structure annealed in 39 s, f = 173.253. Structure annealed in 38 s, f = 149.898. Structure annealed in 39 s, f = 158.830. Structure annealed in 39 s, f = 156.711. Structure annealed in 39 s, f = 139.961. Structure annealed in 39 s, f = 147.554. Structure annealed in 39 s, f = 160.699. Structure annealed in 38 s, f = 163.468. Structure annealed in 39 s, f = 173.377. Structure annealed in 41 s, f = 684.367. Structure annealed in 39 s, f = 144.722. Structure annealed in 38 s, f = 141.247. Structure annealed in 38 s, f = 147.309. Structure annealed in 39 s, f = 161.902. Structure annealed in 38 s, f = 150.736. Structure annealed in 32 s, f = 137.677. Structure annealed in 38 s, f = 140.437. Structure annealed in 38 s, f = 155.026. Structure annealed in 31 s, f = 144.302. 100 structures finished in 507 s (5 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 1 134.90 300 107.3 1.05 66 47.3 0.63 46 1035.9121.30 2 136.66 303 108.9 1.40 65 48.6 0.65 49 1028.8121.58 3 137.68 301 107.8 1.00 66 49.6 0.62 46 1072.7121.79 4 138.08 295 105.5 1.00 74 54.7 0.71 47 1030.4122.74 5 139.81 291 108.2 1.16 64 50.7 0.53 47 1073.3121.66 6 139.81 307 112.7 1.04 72 50.8 0.59 48 1050.5121.78 7 139.88 308 109.0 1.09 70 50.1 0.62 44 1076.3121.95 8 139.90 293 109.1 1.12 81 53.5 0.58 53 1057.7121.60 9 139.95 302 110.2 1.13 68 50.7 0.71 46 1029.2121.11 10 139.96 313 112.7 1.15 65 48.9 0.63 51 1059.8122.38 11 140.32 299 109.5 1.14 72 49.3 0.52 47 1085.3121.47 12 140.44 303 112.1 1.30 73 51.4 0.61 49 1051.8122.84 13 141.09 304 111.7 1.29 57 49.3 0.60 48 1095.1122.66 14 141.25 305 112.5 1.12 67 50.5 0.60 53 1102.4122.86 15 141.31 300 110.8 1.15 78 52.8 0.51 50 1105.6122.39 16 141.59 300 112.2 1.03 77 53.9 0.58 52 1085.7121.30 17 142.18 309 109.6 1.19 73 53.7 0.54 51 1147.6121.05 18 142.50 300 110.8 1.34 76 52.9 0.68 48 1086.5123.73 19 143.05 303 114.9 1.26 65 50.1 0.51 49 1072.0121.54 20 143.14 319 115.1 1.08 70 49.0 0.77 52 1090.9120.64 Ave 140.17 303 110.5 1.15 70 50.9 0.61 49 1071.9121.92 +/- 2.04 6 2.4 0.11 6 2.0 0.07 3 29.3 0.75 Min 134.90 291 105.5 1.00 57 47.3 0.51 44 1028.8120.64 Max 143.14 319 115.1 1.40 81 54.7 0.77 53 1147.6123.73 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 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, 1551 upper limits, 1966 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2603 peaks, 849 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 293 peaks, 28 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1151 with diagonal assignment : 104 without assignment possibility : 35 with one assignment possibility : 95 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 809 with multiple volume contributions : 203 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 142 with assignment : 1009 with unique assignment : 844 with multiple assignment : 165 with reference assignment : 103 with identical reference assignment : 95 with compatible reference assignment : 8 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 906 Atoms with eliminated volume contribution > 2.5: HN GLU- 6 3.0 HN VAL 7 3.0 HN MET 10 4.3 HB THR 51 3.0 HN ARG+ 57 2.8 HN LYS+ 60 3.0 HN LEU 63 4.0 HN PHE 70 3.5 HN GLU- 77 4.0 HN ASP- 78 3.6 HA ASP- 78 4.7 HN ASP- 87 5.0 HN ASP- 89 3.0 HN PHE 92 3.0 HN MET 101 3.9 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1832 with multiple volume contributions : 356 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 172 with assignment : 2431 with unique assignment : 2045 with multiple assignment : 386 with reference assignment : 849 with identical reference assignment : 719 with compatible reference assignment : 127 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1582 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.0 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG1 VAL 40 2.8 HA THR 64 2.7 QG2 VAL 65 2.9 QD1 LEU 76 3.5 HG3 GLN 83 2.9 HN PHE 84 3.0 HA TYR 86 3.0 QG2 ILE 95 2.9 QD1 ILE 96 4.9 Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 179 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 74 with assignment : 219 with unique assignment : 182 with multiple assignment : 37 with reference assignment : 28 with identical reference assignment : 24 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 191 Atoms with eliminated volume contribution > 2.5: QE PHE 9 4.0 QD TYR 31 3.5 QD TYR 45 4.0 HE3 TRP 50 4.0 HE3 TRP 67 2.8 QD PHE 92 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1332 of 4718 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.26E+08 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3047 of 4718 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.57E+07 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 339 of 4718 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.11E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4718 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1282 of 4574 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.60E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 804 upper limits added, 0/143 at lower/upper bound, average 4.93 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 804 upper limits, 926 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.2% 3.00-3.99 A: 31 3.9% 4.00-4.99 A: 361 44.9% 5.00-5.99 A: 409 50.9% 6.00- A: 0 0.0% All: 804 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 2969 of 4574 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.99E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1918 upper limits added, 13/24 at lower/upper bound, average 4.06 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1918 upper limits, 2181 assignments. - candid: caltab Distance constraints: -2.99 A: 100 5.2% 3.00-3.99 A: 750 39.1% 4.00-4.99 A: 960 50.1% 5.00-5.99 A: 106 5.5% 6.00- A: 0 0.0% All: 1918 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 323 of 4574 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 157 upper limits added, 0/1 at lower/upper bound, average 4.50 A. - candid: write upl c13ar-cycle6.upl Distance constraint file "c13ar-cycle6.upl" written, 157 upper limits, 183 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.5% 3.00-3.99 A: 20 12.7% 4.00-4.99 A: 102 65.0% 5.00-5.99 A: 31 19.7% 6.00- A: 0 0.0% All: 157 100.0% - candid: distance delete 183 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 804 upper limits, 926 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1918 upper limits, 2181 assignments. - candid: distance unique 670 duplicate distance constraints deleted. - candid: read upl c13ar-cycle6.upl append Distance constraint file "c13ar-cycle6.upl" read, 157 upper limits, 183 assignments. - candid: distance unique 54 duplicate distance constraints deleted. - candid: distance multiple 700 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1455 upper limits, 1766 assignments. - candid: caltab Distance constraints: -2.99 A: 30 2.1% 3.00-3.99 A: 367 25.2% 4.00-4.99 A: 697 47.9% 5.00-5.99 A: 361 24.8% 6.00- A: 0 0.0% All: 1455 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 1455 upper limits, 1766 assignments. - CANDID:ANNEAL: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39587). Structure annealed in 37 s, f = 121.242. Structure annealed in 37 s, f = 136.782. Structure annealed in 37 s, f = 117.280. Structure annealed in 37 s, f = 123.334. Structure annealed in 37 s, f = 109.202. Structure annealed in 37 s, f = 114.329. Structure annealed in 39 s, f = 586.897. Structure annealed in 38 s, f = 121.430. Structure annealed in 37 s, f = 129.374. Structure annealed in 37 s, f = 112.193. Structure annealed in 37 s, f = 118.834. Structure annealed in 37 s, f = 117.293. Structure annealed in 37 s, f = 136.754. Structure annealed in 37 s, f = 131.710. Structure annealed in 37 s, f = 120.495. Structure annealed in 38 s, f = 130.160. Structure annealed in 37 s, f = 111.044. Structure annealed in 36 s, f = 116.519. Structure annealed in 37 s, f = 126.969. Structure annealed in 37 s, f = 115.048. Structure annealed in 37 s, f = 116.427. Structure annealed in 37 s, f = 123.092. Structure annealed in 37 s, f = 118.478. Structure annealed in 37 s, f = 119.533. Structure annealed in 37 s, f = 136.677. Structure annealed in 38 s, f = 150.115. Structure annealed in 37 s, f = 131.641. Structure annealed in 37 s, f = 115.493. Structure annealed in 37 s, f = 136.773. Structure annealed in 37 s, f = 115.853. Structure annealed in 37 s, f = 127.667. Structure annealed in 37 s, f = 116.428. Structure annealed in 39 s, f = 557.268. Structure annealed in 37 s, f = 120.067. Structure annealed in 37 s, f = 112.043. Structure annealed in 37 s, f = 112.827. Structure annealed in 37 s, f = 121.127. Structure annealed in 37 s, f = 128.064. Structure annealed in 37 s, f = 115.201. Structure annealed in 38 s, f = 120.848. Structure annealed in 37 s, f = 134.703. Structure annealed in 37 s, f = 123.167. Structure annealed in 37 s, f = 126.393. Structure annealed in 37 s, f = 121.275. Structure annealed in 37 s, f = 117.135. Structure annealed in 37 s, f = 113.165. Structure annealed in 37 s, f = 132.116. Structure annealed in 40 s, f = 531.714. Structure annealed in 37 s, f = 134.172. Structure annealed in 37 s, f = 132.483. Structure annealed in 37 s, f = 142.997. Structure annealed in 39 s, f = 531.709. Structure annealed in 37 s, f = 160.147. Structure annealed in 37 s, f = 142.633. Structure annealed in 37 s, f = 120.608. Structure annealed in 38 s, f = 115.143. Structure annealed in 37 s, f = 128.609. Structure annealed in 37 s, f = 134.580. Structure annealed in 37 s, f = 122.994. Structure annealed in 37 s, f = 218.188. Structure annealed in 37 s, f = 133.591. Structure annealed in 37 s, f = 116.869. Structure annealed in 37 s, f = 112.168. Structure annealed in 37 s, f = 117.347. Structure annealed in 37 s, f = 134.910. Structure annealed in 39 s, f = 555.803. Structure annealed in 37 s, f = 113.697. Structure annealed in 37 s, f = 128.904. Structure annealed in 39 s, f = 540.544. Structure annealed in 37 s, f = 147.996. Structure annealed in 37 s, f = 161.068. Structure annealed in 38 s, f = 117.375. Structure annealed in 37 s, f = 129.816. Structure annealed in 39 s, f = 590.958. Structure annealed in 37 s, f = 112.972. Structure annealed in 37 s, f = 126.315. Structure annealed in 37 s, f = 115.507. Structure annealed in 38 s, f = 116.672. Structure annealed in 37 s, f = 121.789. Structure annealed in 40 s, f = 585.482. Structure annealed in 39 s, f = 508.965. Structure annealed in 37 s, f = 129.511. Structure annealed in 37 s, f = 118.645. Structure annealed in 37 s, f = 135.050. Structure annealed in 38 s, f = 114.978. Structure annealed in 40 s, f = 524.067. Structure annealed in 37 s, f = 124.884. Structure annealed in 37 s, f = 129.217. Structure annealed in 37 s, f = 119.281. Structure annealed in 37 s, f = 127.828. Structure annealed in 37 s, f = 113.387. Structure annealed in 37 s, f = 131.345. Structure annealed in 38 s, f = 125.536. Structure annealed in 37 s, f = 122.471. Structure annealed in 37 s, f = 123.542. Structure annealed in 36 s, f = 121.099. Structure annealed in 37 s, f = 134.777. Structure annealed in 37 s, f = 210.129. Structure annealed in 30 s, f = 131.150. Structure annealed in 30 s, f = 139.817. 100 structures finished in 484 s (4 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 1 109.20 181 64.5 1.07 38 37.1 0.48 40 966.7122.99 2 111.04 182 67.0 1.19 38 38.7 0.49 32 959.7123.19 3 112.04 188 68.5 1.37 32 36.7 0.49 35 986.4122.72 4 112.17 191 66.9 1.07 44 39.2 0.64 44 980.4127.66 5 112.19 193 68.2 1.05 46 40.1 0.58 40 969.2122.74 6 112.83 189 67.2 1.11 36 37.3 0.59 41 1007.7126.72 7 112.97 176 67.2 1.18 46 42.7 0.51 38 948.6125.71 8 113.16 188 68.4 1.07 40 39.5 0.56 38 979.0128.61 9 113.39 195 70.0 1.03 46 40.1 0.62 43 967.1128.64 10 113.70 186 68.3 1.25 38 37.7 0.54 43 1031.0123.22 11 114.33 187 68.9 1.10 46 37.7 0.52 42 979.9124.32 12 114.98 188 70.1 1.17 44 38.0 0.52 45 1008.8124.30 13 115.05 194 71.3 1.19 42 37.5 0.52 41 976.9121.71 14 115.14 186 69.4 1.18 43 38.2 0.51 40 974.1122.28 15 115.20 182 67.1 1.44 50 40.1 0.60 43 1019.1122.83 16 115.49 202 73.1 1.12 44 39.9 0.51 36 990.1124.38 17 115.51 185 68.5 1.19 46 39.3 0.51 37 1003.5123.90 18 115.85 188 68.6 1.16 44 41.2 0.52 40 980.6123.36 19 116.43 196 71.1 1.05 48 41.0 0.60 39 999.1122.37 20 116.43 185 70.4 1.20 44 40.9 0.57 44 1031.8125.68 Ave 113.86 188 68.7 1.16 43 39.1 0.54 40 988.0124.37 +/- 1.87 6 1.9 0.10 4 1.6 0.05 3 22.5 2.06 Min 109.20 176 64.5 1.03 32 36.7 0.48 32 948.6121.71 Max 116.43 202 73.1 1.44 50 42.7 0.64 45 1031.8128.64 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 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, 1455 upper limits, 1766 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2603 peaks, 849 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn append Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 293 peaks, 28 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4047 peaks set. - candid:loadlists: peaks select none 0 of 4047 peaks, 0 of 4047 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4047 peaks deleted. - candid:loadlists: peaks select "! *, *" 4047 of 4047 peaks, 4047 of 4047 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 : 1151 with diagonal assignment : 104 without assignment possibility : 35 with one assignment possibility : 95 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 1005 with multiple volume contributions : 0 eliminated by violation filter : 7 Peaks: selected : 1151 without assignment : 162 with assignment : 989 with unique assignment : 989 with multiple assignment : 0 with reference assignment : 103 with identical reference assignment : 103 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 886 Atoms with eliminated volume contribution > 2.5: HN GLU- 6 3.0 HN VAL 7 3.0 HN MET 10 3.8 HB THR 51 3.0 HN ARG+ 57 3.0 HN LYS+ 60 2.6 HN PHE 62 2.8 HN LEU 63 3.9 HN PHE 70 3.8 HN GLU- 77 3.6 HN ASP- 78 3.3 HA ASP- 78 4.7 HN LEU 82 3.5 HN ASP- 87 4.9 HN ASP- 89 5.6 HE ARG+ 90 3.9 HN PHE 92 2.5 HN MET 101 3.1 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 2178 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 2603 without assignment : 186 with assignment : 2417 with unique assignment : 2417 with multiple assignment : 0 with reference assignment : 849 with identical reference assignment : 841 with compatible reference assignment : 0 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1568 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 2.6 HA PRO 12 2.8 QD1 LEU 22 2.7 HD22 ASN 29 4.0 QG2 ILE 38 3.3 QD1 ILE 38 2.9 QG1 VAL 40 3.7 QG2 VAL 52 3.9 HA THR 64 3.4 QG2 VAL 65 3.0 QD1 LEU 76 3.3 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 3.4 QD1 ILE 96 2.9 Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 228 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 293 without assignment : 79 with assignment : 214 with unique assignment : 214 with multiple assignment : 0 with reference assignment : 28 with identical reference assignment : 28 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 186 Atoms with eliminated volume contribution > 2.5: QE PHE 9 3.3 QD TYR 31 4.1 QD TYR 45 3.0 HE3 TRP 50 4.0 QD PHE 92 2.6 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1151 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.59E+08 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 2603 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.92E+07 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 293 of 4047 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.13E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4047 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1151 of 4047 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1151 peaks, 873 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1151 peaks, 103 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.42E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 769 upper limits added, 0/101 at lower/upper bound, average 4.87 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 769 upper limits, 769 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 35 4.6% 4.00-4.99 A: 382 49.7% 5.00-5.99 A: 347 45.1% 6.00- A: 0 0.0% All: 769 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 2603 of 4047 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 2603 peaks, 2272 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 2603 peaks, 849 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.65E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1905 upper limits added, 11/26 at lower/upper bound, average 4.11 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1905 upper limits, 1905 assignments. - candid: caltab Distance constraints: -2.99 A: 80 4.2% 3.00-3.99 A: 706 37.1% 4.00-4.99 A: 994 52.2% 5.00-5.99 A: 125 6.6% 6.00- A: 0 0.0% All: 1905 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 293 of 4047 assignments selected. - candid: write peaks c13ar-cycle7.peaks Peak list "c13ar-cycle7.peaks" written, 293 peaks, 180 assignments. - candid: write peaks c13ar-cycle7-ref.peaks reference Peak list "c13ar-cycle7-ref.peaks" written, 293 peaks, 28 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 152 upper limits added, 0/1 at lower/upper bound, average 4.49 A. - candid: write upl c13ar-cycle7.upl Distance constraint file "c13ar-cycle7.upl" written, 152 upper limits, 152 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.6% 3.00-3.99 A: 20 13.2% 4.00-4.99 A: 98 64.5% 5.00-5.99 A: 30 19.7% 6.00- A: 0 0.0% All: 152 100.0% - candid: distance delete 152 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 769 upper limits, 769 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1905 upper limits, 1905 assignments. - candid: distance unique 792 duplicate distance constraints deleted. - candid: read upl c13ar-cycle7.upl append Distance constraint file "c13ar-cycle7.upl" read, 152 upper limits, 152 assignments. - candid: distance unique 65 duplicate distance constraints deleted. - candid: distance multiple 651 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1318 upper limits, 1318 assignments. - candid: caltab Distance constraints: -2.99 A: 23 1.7% 3.00-3.99 A: 328 24.9% 4.00-4.99 A: 663 50.3% 5.00-5.99 A: 304 23.1% 6.00- A: 0 0.0% All: 1318 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq at1g16640.seq Sequence file "at1g16640.seq" read, 102 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 1318 upper limits, 1318 assignments. - CANDID:ANNEAL: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39587). Structure annealed in 35 s, f = 115.790. Structure annealed in 34 s, f = 130.424. Structure annealed in 34 s, f = 111.966. Structure annealed in 34 s, f = 116.466. Structure annealed in 35 s, f = 130.081. Structure annealed in 35 s, f = 127.282. Structure annealed in 35 s, f = 115.251. Structure annealed in 35 s, f = 129.831. Structure annealed in 35 s, f = 130.625. Structure annealed in 36 s, f = 553.258. Structure annealed in 35 s, f = 187.352. Structure annealed in 34 s, f = 133.943. Structure annealed in 34 s, f = 121.767. Structure annealed in 34 s, f = 123.629. Structure annealed in 37 s, f = 618.846. Structure annealed in 34 s, f = 117.144. Structure annealed in 34 s, f = 116.010. Structure annealed in 34 s, f = 116.472. Structure annealed in 34 s, f = 113.467. Structure annealed in 35 s, f = 119.869. Structure annealed in 34 s, f = 114.054. Structure annealed in 37 s, f = 534.717. Structure annealed in 35 s, f = 167.845. Structure annealed in 34 s, f = 127.870. Structure annealed in 34 s, f = 154.305. Structure annealed in 35 s, f = 121.070. Structure annealed in 34 s, f = 128.230. Structure annealed in 35 s, f = 173.147. Structure annealed in 34 s, f = 127.927. Structure annealed in 35 s, f = 112.517. Structure annealed in 34 s, f = 120.087. Structure annealed in 34 s, f = 117.883. Structure annealed in 34 s, f = 128.560. Structure annealed in 34 s, f = 123.940. Structure annealed in 34 s, f = 121.185. Structure annealed in 35 s, f = 120.200. Structure annealed in 35 s, f = 120.449. Structure annealed in 34 s, f = 127.122. Structure annealed in 35 s, f = 127.866. Structure annealed in 34 s, f = 117.449. Structure annealed in 34 s, f = 121.750. Structure annealed in 34 s, f = 123.040. Structure annealed in 34 s, f = 124.935. Structure annealed in 35 s, f = 114.685. Structure annealed in 34 s, f = 122.571. Structure annealed in 35 s, f = 125.903. Structure annealed in 35 s, f = 120.582. Structure annealed in 34 s, f = 121.533. Structure annealed in 34 s, f = 134.697. Structure annealed in 35 s, f = 119.298. Structure annealed in 35 s, f = 126.236. Structure annealed in 35 s, f = 124.874. Structure annealed in 35 s, f = 133.116. Structure annealed in 34 s, f = 124.793. Structure annealed in 34 s, f = 128.195. Structure annealed in 35 s, f = 123.152. Structure annealed in 34 s, f = 135.099. Structure annealed in 35 s, f = 129.229. Structure annealed in 35 s, f = 133.151. Structure annealed in 35 s, f = 114.506. Structure annealed in 34 s, f = 115.496. Structure annealed in 34 s, f = 112.130. Structure annealed in 34 s, f = 125.189. Structure annealed in 35 s, f = 126.409. Structure annealed in 34 s, f = 144.579. Structure annealed in 34 s, f = 135.473. Structure annealed in 34 s, f = 118.003. Structure annealed in 37 s, f = 592.956. Structure annealed in 35 s, f = 125.260. Structure annealed in 34 s, f = 121.288. Structure annealed in 34 s, f = 180.009. Structure annealed in 35 s, f = 142.617. Structure annealed in 34 s, f = 134.135. Structure annealed in 36 s, f = 548.185. Structure annealed in 35 s, f = 121.920. Structure annealed in 34 s, f = 117.438. Structure annealed in 35 s, f = 115.001. Structure annealed in 34 s, f = 122.303. Structure annealed in 34 s, f = 127.595. Structure annealed in 35 s, f = 119.109. Structure annealed in 34 s, f = 119.856. Structure annealed in 34 s, f = 128.778. Structure annealed in 34 s, f = 112.361. Structure annealed in 34 s, f = 121.983. Structure annealed in 34 s, f = 127.129. Structure annealed in 34 s, f = 132.111. Structure annealed in 35 s, f = 121.957. Structure annealed in 34 s, f = 121.532. Structure annealed in 34 s, f = 125.045. Structure annealed in 35 s, f = 120.536. Structure annealed in 34 s, f = 128.261. Structure annealed in 37 s, f = 564.204. Structure annealed in 35 s, f = 130.007. Structure annealed in 34 s, f = 116.090. Structure annealed in 34 s, f = 119.203. Structure annealed in 35 s, f = 117.526. Structure annealed in 29 s, f = 120.898. Structure annealed in 29 s, f = 166.783. Structure annealed in 34 s, f = 115.472. Structure annealed in 34 s, f = 120.185. 100 structures finished in 451 s (4 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 1 111.97 183 70.5 1.12 39 34.9 0.51 43 980.6125.55 2 112.13 171 68.5 1.17 40 37.3 0.54 39 934.3128.59 3 112.36 188 70.1 1.15 46 37.3 0.52 40 944.1127.86 4 112.31 172 67.5 1.18 44 39.6 0.64 38 905.5126.70 5 113.47 190 68.7 1.04 44 36.4 0.65 40 968.1126.81 6 114.05 190 71.5 1.12 46 38.1 0.61 38 936.4126.58 7 114.51 190 71.4 1.16 38 34.9 0.56 46 1002.4128.04 8 114.69 188 69.8 1.36 39 38.0 0.59 37 957.2126.84 9 115.00 180 67.5 1.27 45 38.7 0.59 45 981.4127.07 10 115.25 194 74.5 1.07 47 37.9 0.71 35 913.4126.10 11 115.47 184 70.8 1.15 47 39.7 0.75 31 904.1125.93 12 115.50 192 71.5 1.13 45 37.7 0.56 42 996.7128.01 13 115.79 186 73.1 1.11 41 40.3 0.60 35 895.4127.32 14 116.01 184 73.8 1.26 34 39.5 0.51 39 922.8128.46 15 116.09 202 74.7 1.02 47 37.9 0.54 38 964.7127.20 16 116.47 190 73.0 1.19 34 34.6 0.52 43 1033.4127.09 17 116.47 194 73.5 1.06 37 37.8 0.53 37 938.7128.41 18 117.14 183 73.4 1.21 46 39.2 0.56 40 943.4127.27 19 117.44 190 72.2 1.07 49 41.0 0.64 42 970.4126.30 20 117.45 187 73.7 1.25 46 38.6 0.72 39 943.5127.51 Ave 114.98 187 71.5 1.16 43 38.0 0.59 39 951.8127.18 +/- 1.72 7 2.2 0.08 4 1.7 0.07 3 35.0 0.84 Min 111.97 171 67.5 1.02 34 34.6 0.51 31 895.4125.55 Max 117.45 202 74.7 1.36 49 41.0 0.75 46 1033.4128.59 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 22-Dec-2004 22:34:39