22-Dec-2004 19:26:24 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 42587). Structure annealed in 91 s, f = 1310.83. Structure annealed in 90 s, f = 1064.26. Structure annealed in 93 s, f = 1028.82. Structure annealed in 93 s, f = 1151.14. Structure annealed in 93 s, f = 777.811. Structure annealed in 94 s, f = 1190.88. Structure annealed in 91 s, f = 814.702. Structure annealed in 92 s, f = 1044.51. Structure annealed in 93 s, f = 1077.99. Structure annealed in 92 s, f = 821.307. Structure annealed in 94 s, f = 780.195. Structure annealed in 92 s, f = 809.756. Structure annealed in 91 s, f = 1467.50. Structure annealed in 90 s, f = 815.371. Structure annealed in 92 s, f = 871.412. Structure annealed in 93 s, f = 1047.33. Structure annealed in 95 s, f = 998.263. Structure annealed in 94 s, f = 1038.84. Structure annealed in 91 s, f = 860.532. Structure annealed in 94 s, f = 1236.92. Structure annealed in 94 s, f = 1152.61. Structure annealed in 94 s, f = 890.713. Structure annealed in 93 s, f = 977.779. Structure annealed in 96 s, f = 1186.44. Structure annealed in 90 s, f = 958.005. Structure annealed in 90 s, f = 1093.22. Structure annealed in 93 s, f = 974.945. Structure annealed in 93 s, f = 1033.70. Structure annealed in 93 s, f = 1030.40. Structure annealed in 92 s, f = 830.380. Structure annealed in 94 s, f = 937.133. Structure annealed in 94 s, f = 1105.66. Structure annealed in 94 s, f = 1295.00. Structure annealed in 93 s, f = 914.835. Structure annealed in 92 s, f = 817.795. Structure annealed in 96 s, f = 1214.21. Structure annealed in 91 s, f = 1119.50. Structure annealed in 90 s, f = 859.328. Structure annealed in 92 s, f = 1016.37. Structure annealed in 92 s, f = 789.011. Structure annealed in 94 s, f = 1272.32. Structure annealed in 91 s, f = 783.660. Structure annealed in 94 s, f = 1055.15. Structure annealed in 95 s, f = 1244.66. Structure annealed in 94 s, f = 1122.21. Structure annealed in 93 s, f = 1012.82. Structure annealed in 93 s, f = 907.076. Structure annealed in 95 s, f = 1086.39. Structure annealed in 90 s, f = 883.664. Structure annealed in 90 s, f = 938.062. Structure annealed in 91 s, f = 946.990. Structure annealed in 93 s, f = 1243.59. Structure annealed in 93 s, f = 1120.69. Structure annealed in 93 s, f = 877.251. Structure annealed in 93 s, f = 1081.14. Structure annealed in 94 s, f = 1162.46. Structure annealed in 93 s, f = 864.860. Structure annealed in 94 s, f = 923.453. Structure annealed in 93 s, f = 1119.30. Structure annealed in 96 s, f = 1294.95. Structure annealed in 91 s, f = 1086.70. Structure annealed in 91 s, f = 1063.54. Structure annealed in 93 s, f = 973.440. Structure annealed in 93 s, f = 1122.33. Structure annealed in 92 s, f = 919.462. Structure annealed in 94 s, f = 1127.99. Structure annealed in 93 s, f = 998.496. Structure annealed in 93 s, f = 824.951. Structure annealed in 94 s, f = 1396.81. Structure annealed in 93 s, f = 1160.85. Structure annealed in 93 s, f = 909.984. Structure annealed in 95 s, f = 1091.71. Structure annealed in 91 s, f = 1335.66. Structure annealed in 91 s, f = 1269.83. Structure annealed in 94 s, f = 1147.57. Structure annealed in 91 s, f = 819.171. Structure annealed in 92 s, f = 990.147. Structure annealed in 93 s, f = 900.668. Structure annealed in 94 s, f = 1263.88. Structure annealed in 94 s, f = 1166.59. Structure annealed in 95 s, f = 1191.30. Structure annealed in 92 s, f = 896.948. Structure annealed in 93 s, f = 830.961. Structure annealed in 94 s, f = 809.027. Structure annealed in 88 s, f = 770.526. Structure annealed in 91 s, f = 1082.36. Structure annealed in 91 s, f = 762.353. Structure annealed in 93 s, f = 1262.28. Structure annealed in 94 s, f = 1276.46. Structure annealed in 94 s, f = 1331.81. Structure annealed in 92 s, f = 714.555. Structure annealed in 93 s, f = 819.323. Structure annealed in 93 s, f = 1005.60. Structure annealed in 95 s, f = 1294.81. Structure annealed in 95 s, f = 1179.18. Structure annealed in 90 s, f = 931.370. Structure annealed in 90 s, f = 864.477. Structure annealed in 91 s, f = 1195.45. Structure annealed in 69 s, f = 775.016. Structure annealed in 67 s, f = 917.592. 100 structures finished in 818 s (8 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 1 714.55 49 434.4 3.41 375 203.4 1.32 68 1840.3135.36 2 763.07 54 440.3 3.47 377 196.6 1.18 85 2300.1123.59 3 770.53 52 440.3 4.10 478 236.3 1.05 74 1961.9163.51 4 775.02 52 453.5 3.67 383 204.0 1.19 81 2329.5136.75 5 777.81 48 442.4 4.02 429 217.8 0.92 83 2258.6126.83 6 780.19 48 452.4 3.74 447 236.9 1.29 76 2012.4137.12 7 783.66 49 443.4 3.43 470 238.1 0.93 90 2171.3138.85 8 789.01 55 454.5 3.96 456 234.8 1.10 84 2127.3157.22 9 809.03 47 458.0 4.07 457 234.6 1.13 82 2265.8128.13 10 809.76 53 452.7 3.49 479 252.6 0.92 82 2219.9118.58 11 814.70 51 461.0 3.27 423 231.7 1.28 93 2377.0130.79 12 815.37 53 482.2 3.18 527 261.9 1.32 73 1698.8152.51 13 817.80 55 452.0 4.54 521 267.2 1.07 86 2131.6154.00 14 819.17 56 463.5 3.21 510 268.3 1.29 91 2125.1131.71 15 819.32 60 470.4 3.65 494 265.9 1.21 95 2048.8139.11 16 821.31 58 452.5 3.89 480 245.7 1.19 89 2365.5145.09 17 824.95 62 458.5 3.84 491 253.1 1.11 84 2025.3 88.18 18 830.38 55 470.2 3.76 478 255.6 1.44 84 1972.9131.65 19 830.96 62 459.1 3.57 479 247.1 1.11 83 2171.4146.71 20 859.33 59 477.6 3.45 491 255.5 1.25 84 2393.7133.55 Ave 801.30 54 455.9 3.69 462 240.4 1.17 83 2139.8135.96 +/- 31.27 4 12.3 0.34 44 20.9 0.14 7 180.8 15.78 Min 714.55 47 434.4 3.18 375 196.6 0.92 68 1698.8 88.18 Max 859.33 62 482.2 4.54 527 268.3 1.44 95 2393.7163.51 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 : 371 with multiple volume contributions : 641 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 136 with assignment : 1015 with unique assignment : 445 with multiple assignment : 570 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 : 912 Atoms with eliminated volume contribution > 2.5: HN MET 10 4.6 HB THR 51 3.0 HN LYS+ 60 3.0 HN LEU 63 3.7 HN GLU- 77 4.0 HN ASP- 78 3.9 HA ASP- 78 4.1 HN TYR 86 3.0 HN ASP- 87 4.0 HN ASP- 89 4.0 HN PHE 92 4.0 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 : 934 with multiple volume contributions : 1254 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 168 with assignment : 2435 with unique assignment : 1184 with multiple assignment : 1251 with reference assignment : 849 with identical reference assignment : 555 with compatible reference assignment : 291 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1586 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.1 QE MET 10 3.0 HA PRO 12 3.3 HD22 ASN 29 4.0 HB3 PRO 33 3.0 QG PRO 35 3.0 QG2 ILE 38 3.8 QG2 VAL 52 3.2 QD PHE 62 3.0 QD1 LEU 76 3.0 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 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 : 61 with multiple volume contributions : 171 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 74 with assignment : 219 with unique assignment : 74 with multiple assignment : 145 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: QD TYR 31 3.9 QD TYR 45 3.0 HD1 TRP 50 3.0 HE3 TRP 50 4.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 2345 of 7915 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.97E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 4919 of 7915 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.47E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 651 of 7915 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.96E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 7915 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 2085 of 7251 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.03E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 861 upper limits added, 0/71 at lower/upper bound, average 4.79 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 861 upper limits, 1786 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 52 6.0% 4.00-4.99 A: 467 54.2% 5.00-5.99 A: 338 39.3% 6.00- A: 0 0.0% All: 861 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 4589 of 7251 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.41E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1978 upper limits added, 22/17 at lower/upper bound, average 3.82 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1978 upper limits, 3861 assignments. - candid: caltab Distance constraints: -2.99 A: 182 9.2% 3.00-3.99 A: 1005 50.8% 4.00-4.99 A: 759 38.4% 5.00-5.99 A: 32 1.6% 6.00- A: 0 0.0% All: 1978 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 577 of 7251 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.73E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 175 upper limits added, 0/147 at lower/upper bound, average 5.42 A. - candid: write upl c13ar-cycle2.upl Distance constraint file "c13ar-cycle2.upl" written, 175 upper limits, 455 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 4 2.3% 4.00-4.99 A: 5 2.9% 5.00-5.99 A: 166 94.9% 6.00- A: 0 0.0% All: 175 100.0% - candid: distance delete 455 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 861 upper limits, 1786 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1978 upper limits, 3861 assignments. - candid: distance unique 317 duplicate distance constraints deleted. - candid: read upl c13ar-cycle2.upl append Distance constraint file "c13ar-cycle2.upl" read, 175 upper limits, 455 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 587 of 2676 distance constraints, 1596 of 5714 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 587 constraints: 3 unchanged, 584 combined, 0 deleted. - candid: distance select "*, *" 2676 of 2676 distance constraints, 7301 of 7301 assignments selected. - candid: distance multiple 817 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1859 upper limits, 5944 assignments. - candid: caltab Distance constraints: -2.99 A: 103 5.5% 3.00-3.99 A: 811 43.6% 4.00-4.99 A: 709 38.1% 5.00-5.99 A: 236 12.7% 6.00- A: 0 0.0% All: 1859 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, 1859 upper limits, 5944 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 42587). Structure annealed in 59 s, f = 255.862. Structure annealed in 60 s, f = 388.770. Structure annealed in 62 s, f = 309.654. Structure annealed in 61 s, f = 276.330. Structure annealed in 61 s, f = 233.856. Structure annealed in 61 s, f = 242.844. Structure annealed in 62 s, f = 426.439. Structure annealed in 62 s, f = 480.453. Structure annealed in 61 s, f = 266.508. Structure annealed in 61 s, f = 250.105. Structure annealed in 62 s, f = 497.970. Structure annealed in 62 s, f = 444.567. Structure annealed in 59 s, f = 225.476. Structure annealed in 59 s, f = 247.584. Structure annealed in 61 s, f = 266.299. Structure annealed in 61 s, f = 226.781. Structure annealed in 62 s, f = 302.900. Structure annealed in 62 s, f = 315.238. Structure annealed in 60 s, f = 241.523. Structure annealed in 62 s, f = 309.916. Structure annealed in 62 s, f = 310.267. Structure annealed in 61 s, f = 266.737. Structure annealed in 60 s, f = 338.212. Structure annealed in 61 s, f = 294.392. Structure annealed in 60 s, f = 429.766. Structure annealed in 59 s, f = 254.791. Structure annealed in 62 s, f = 380.525. Structure annealed in 61 s, f = 239.595. Structure annealed in 61 s, f = 279.009. Structure annealed in 61 s, f = 271.875. Structure annealed in 61 s, f = 275.632. Structure annealed in 60 s, f = 241.210. Structure annealed in 62 s, f = 462.388. Structure annealed in 62 s, f = 338.138. Structure annealed in 60 s, f = 241.414. Structure annealed in 60 s, f = 240.852. Structure annealed in 59 s, f = 276.072. Structure annealed in 60 s, f = 348.966. Structure annealed in 62 s, f = 335.101. Structure annealed in 62 s, f = 294.145. Structure annealed in 60 s, f = 222.957. Structure annealed in 61 s, f = 281.087. Structure annealed in 62 s, f = 350.995. Structure annealed in 62 s, f = 437.011. Structure annealed in 61 s, f = 394.830. Structure annealed in 60 s, f = 260.153. Structure annealed in 61 s, f = 279.863. Structure annealed in 60 s, f = 214.215. Structure annealed in 60 s, f = 468.292. Structure annealed in 59 s, f = 243.287. Structure annealed in 61 s, f = 252.113. Structure annealed in 61 s, f = 267.034. Structure annealed in 63 s, f = 546.584. Structure annealed in 60 s, f = 228.205. Structure annealed in 62 s, f = 495.009. Structure annealed in 61 s, f = 350.614. Structure annealed in 63 s, f = 478.941. Structure annealed in 62 s, f = 245.111. Structure annealed in 61 s, f = 271.075. Structure annealed in 61 s, f = 229.169. Structure annealed in 60 s, f = 268.316. Structure annealed in 60 s, f = 255.505. Structure annealed in 61 s, f = 231.859. Structure annealed in 62 s, f = 494.401. Structure annealed in 60 s, f = 275.915. Structure annealed in 61 s, f = 308.838. Structure annealed in 61 s, f = 249.865. Structure annealed in 61 s, f = 242.839. Structure annealed in 62 s, f = 295.568. Structure annealed in 62 s, f = 391.117. Structure annealed in 61 s, f = 251.032. Structure annealed in 61 s, f = 236.089. Structure annealed in 60 s, f = 264.451. Structure annealed in 60 s, f = 421.505. Structure annealed in 60 s, f = 338.001. Structure annealed in 62 s, f = 358.200. Structure annealed in 62 s, f = 421.139. Structure annealed in 61 s, f = 378.740. Structure annealed in 61 s, f = 221.891. Structure annealed in 62 s, f = 288.171. Structure annealed in 63 s, f = 486.834. Structure annealed in 62 s, f = 304.271. Structure annealed in 62 s, f = 320.909. Structure annealed in 61 s, f = 240.667. Structure annealed in 60 s, f = 332.568. Structure annealed in 60 s, f = 318.164. Structure annealed in 61 s, f = 428.860. Structure annealed in 61 s, f = 236.253. Structure annealed in 62 s, f = 548.354. Structure annealed in 61 s, f = 229.583. Structure annealed in 61 s, f = 260.024. Structure annealed in 63 s, f = 436.818. Structure annealed in 62 s, f = 342.752. Structure annealed in 62 s, f = 320.442. Structure annealed in 62 s, f = 337.867. Structure annealed in 61 s, f = 369.018. Structure annealed in 59 s, f = 303.864. Structure annealed in 59 s, f = 223.282. Structure annealed in 46 s, f = 271.055. Structure annealed in 47 s, f = 279.766. 100 structures finished in 538 s (5 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 1 214.22 37 147.7 1.91 95 68.2 0.78 53 1197.6140.32 2 221.89 42 157.2 2.55 98 71.7 0.80 65 1360.3149.33 3 222.96 41 150.5 2.39 105 74.9 0.68 56 1246.8137.60 4 223.28 42 162.8 3.43 137 84.2 0.93 59 1123.9 82.48 5 225.48 29 157.8 2.04 126 79.4 0.88 62 1215.5133.85 6 226.78 37 153.2 1.93 110 73.0 0.63 52 1295.5138.48 7 228.20 41 163.1 2.35 104 70.9 0.77 66 1314.5140.41 8 229.17 38 152.8 1.95 131 77.7 0.75 54 1173.8133.17 9 229.58 41 152.3 1.74 106 73.0 0.74 63 1355.0136.85 10 231.86 39 156.5 1.81 143 89.3 0.68 68 1375.7147.47 11 233.86 37 157.3 1.99 124 78.2 0.81 63 1399.7139.06 12 236.09 42 175.2 3.51 128 82.6 0.80 59 1019.0105.82 13 236.25 41 167.7 2.90 117 83.2 0.82 71 1253.0136.66 14 239.60 47 161.9 1.88 133 82.4 0.96 60 1219.5135.62 15 240.67 42 163.6 2.60 138 85.0 0.73 56 1045.1151.79 16 240.85 42 165.9 1.89 137 87.2 0.96 55 1221.9139.76 17 241.21 41 155.7 2.25 131 83.4 0.75 71 1511.3135.11 18 241.41 37 164.5 2.19 137 81.4 0.88 58 1147.9120.20 19 241.52 40 161.6 2.02 121 82.9 1.06 69 1398.9136.99 20 242.84 43 152.7 1.95 142 81.7 0.73 56 1342.8137.37 Ave 232.39 40 159.0 2.26 123 79.5 0.81 61 1260.9133.92 +/- 8.07 3 6.6 0.50 15 5.7 0.11 6 122.0 15.14 Min 214.22 29 147.7 1.74 95 68.2 0.63 52 1019.0 82.48 Max 242.84 47 175.2 3.51 143 89.3 1.06 71 1511.3151.79 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, 1859 upper limits, 5944 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 : 649 with multiple volume contributions : 363 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 139 with assignment : 1012 with unique assignment : 710 with multiple assignment : 302 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 : 909 Atoms with eliminated volume contribution > 2.5: HN VAL 7 4.0 HN MET 10 4.6 HN ARG+ 57 2.8 HN LYS+ 60 3.0 HN LEU 63 3.9 HN PHE 70 3.7 HN GLU- 77 4.0 HN ASP- 78 3.8 HA ASP- 78 4.8 HN ASP- 87 6.0 HN ASP- 89 4.0 HE ARG+ 90 2.8 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 : 1582 with multiple volume contributions : 606 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 166 with assignment : 2437 with unique assignment : 1820 with multiple assignment : 617 with reference assignment : 849 with identical reference assignment : 689 with compatible reference assignment : 157 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 HA PRO 12 3.5 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG2 VAL 52 3.4 HA THR 64 3.4 QG2 VAL 65 2.6 QG2 VAL 71 2.5 HN LEU 76 2.6 QD1 LEU 76 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 : 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: QD TYR 31 3.9 QD TYR 45 4.0 HE3 TRP 50 4.0 HE3 TRP 67 3.0 QD TYR 97 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1554 of 5371 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.43E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3405 of 5371 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.80E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 412 of 5371 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.16E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 5371 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1443 of 5058 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 829 upper limits added, 0/6 at lower/upper bound, average 4.59 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 829 upper limits, 1112 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 108 13.0% 4.00-4.99 A: 520 62.7% 5.00-5.99 A: 197 23.8% 6.00- A: 0 0.0% All: 829 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3241 of 5058 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.15E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1937 upper limits added, 33/13 at lower/upper bound, average 3.65 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1937 upper limits, 2472 assignments. - candid: caltab Distance constraints: -2.99 A: 254 13.1% 3.00-3.99 A: 1133 58.5% 4.00-4.99 A: 527 27.2% 5.00-5.99 A: 23 1.2% 6.00- A: 0 0.0% All: 1937 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 374 of 5058 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.97E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 165 upper limits added, 0/37 at lower/upper bound, average 4.95 A. - candid: write upl c13ar-cycle3.upl Distance constraint file "c13ar-cycle3.upl" written, 165 upper limits, 242 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 4.8% 4.00-4.99 A: 72 43.6% 5.00-5.99 A: 85 51.5% 6.00- A: 0 0.0% All: 165 100.0% - candid: distance delete 242 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 829 upper limits, 1112 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1937 upper limits, 2472 assignments. - candid: distance unique 591 duplicate distance constraints deleted. - candid: read upl c13ar-cycle3.upl append Distance constraint file "c13ar-cycle3.upl" read, 165 upper limits, 242 assignments. - candid: distance unique 47 duplicate distance constraints deleted. - candid: distance multiple 606 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1687 upper limits, 2441 assignments. - candid: caltab Distance constraints: -2.99 A: 105 6.2% 3.00-3.99 A: 709 42.0% 4.00-4.99 A: 636 37.7% 5.00-5.99 A: 237 14.0% 6.00- A: 0 0.0% All: 1687 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, 1687 upper limits, 2441 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 42587). Structure annealed in 42 s, f = 316.936. Structure annealed in 42 s, f = 326.629. Structure annealed in 43 s, f = 319.724. Structure annealed in 43 s, f = 299.163. Structure annealed in 43 s, f = 304.339. Structure annealed in 43 s, f = 327.921. Structure annealed in 43 s, f = 321.416. Structure annealed in 43 s, f = 322.398. Structure annealed in 43 s, f = 331.862. Structure annealed in 44 s, f = 319.159. Structure annealed in 44 s, f = 303.819. Structure annealed in 45 s, f = 769.524. Structure annealed in 43 s, f = 320.846. Structure annealed in 42 s, f = 334.682. Structure annealed in 45 s, f = 871.199. Structure annealed in 43 s, f = 311.751. Structure annealed in 43 s, f = 310.046. Structure annealed in 43 s, f = 315.540. Structure annealed in 43 s, f = 314.568. Structure annealed in 43 s, f = 317.835. Structure annealed in 43 s, f = 320.876. Structure annealed in 43 s, f = 332.248. Structure annealed in 44 s, f = 323.475. Structure annealed in 43 s, f = 311.939. Structure annealed in 42 s, f = 307.836. Structure annealed in 42 s, f = 315.449. Structure annealed in 44 s, f = 327.439. Structure annealed in 43 s, f = 335.924. Structure annealed in 46 s, f = 925.328. Structure annealed in 43 s, f = 314.488. Structure annealed in 43 s, f = 326.976. Structure annealed in 43 s, f = 309.385. Structure annealed in 43 s, f = 343.921. Structure annealed in 43 s, f = 306.046. Structure annealed in 44 s, f = 341.390. Structure annealed in 43 s, f = 324.417. Structure annealed in 42 s, f = 317.517. Structure annealed in 42 s, f = 301.078. Structure annealed in 43 s, f = 318.656. Structure annealed in 43 s, f = 293.665. Structure annealed in 43 s, f = 333.660. Structure annealed in 43 s, f = 321.456. Structure annealed in 43 s, f = 309.652. Structure annealed in 43 s, f = 294.703. Structure annealed in 43 s, f = 315.145. Structure annealed in 43 s, f = 300.008. Structure annealed in 44 s, f = 324.246. Structure annealed in 43 s, f = 314.027. Structure annealed in 42 s, f = 311.838. Structure annealed in 44 s, f = 878.746. Structure annealed in 43 s, f = 307.854. Structure annealed in 43 s, f = 324.755. Structure annealed in 43 s, f = 314.938. Structure annealed in 43 s, f = 310.992. Structure annealed in 43 s, f = 304.690. Structure annealed in 43 s, f = 332.007. Structure annealed in 43 s, f = 309.713. Structure annealed in 43 s, f = 328.222. Structure annealed in 43 s, f = 305.890. Structure annealed in 44 s, f = 306.730. Structure annealed in 42 s, f = 308.714. Structure annealed in 43 s, f = 321.378. Structure annealed in 43 s, f = 325.026. Structure annealed in 43 s, f = 318.673. Structure annealed in 43 s, f = 309.925. Structure annealed in 43 s, f = 305.290. Structure annealed in 44 s, f = 313.861. Structure annealed in 43 s, f = 311.786. Structure annealed in 43 s, f = 362.884. Structure annealed in 43 s, f = 306.301. Structure annealed in 44 s, f = 320.183. Structure annealed in 44 s, f = 316.281. Structure annealed in 42 s, f = 324.514. Structure annealed in 42 s, f = 303.774. Structure annealed in 43 s, f = 355.471. Structure annealed in 43 s, f = 312.301. Structure annealed in 43 s, f = 319.492. Structure annealed in 43 s, f = 354.389. Structure annealed in 43 s, f = 305.239. Structure annealed in 44 s, f = 310.761. Structure annealed in 43 s, f = 317.363. Structure annealed in 43 s, f = 314.021. Structure annealed in 44 s, f = 318.319. Structure annealed in 44 s, f = 308.437. Structure annealed in 42 s, f = 320.020. Structure annealed in 42 s, f = 316.945. Structure annealed in 43 s, f = 316.728. Structure annealed in 43 s, f = 308.496. Structure annealed in 43 s, f = 310.084. Structure annealed in 43 s, f = 314.044. Structure annealed in 43 s, f = 315.556. Structure annealed in 43 s, f = 333.990. Structure annealed in 43 s, f = 322.618. Structure annealed in 43 s, f = 381.697. Structure annealed in 43 s, f = 311.398. Structure annealed in 43 s, f = 313.138. Structure annealed in 42 s, f = 300.771. Structure annealed in 42 s, f = 312.270. Structure annealed in 34 s, f = 302.258. Structure annealed in 34 s, f = 301.411. 100 structures finished in 383 s (3 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 1 293.66 124 207.2 2.67 149 93.3 1.05 63 1404.8142.48 2 294.70 125 214.1 1.82 160 94.2 0.99 61 1341.8133.10 3 299.16 128 217.7 2.00 157 94.1 1.03 64 1377.5134.13 4 300.01 132 211.1 1.91 172 97.5 1.02 67 1477.6135.08 5 300.77 138 221.8 2.46 158 97.6 0.92 65 1437.2133.51 6 301.08 137 211.6 2.11 168 98.7 0.97 67 1393.5133.89 7 301.41 145 216.7 1.81 169 101.8 0.93 65 1437.8134.44 8 302.26 132 215.2 2.48 176 100.4 0.78 68 1429.6133.99 9 303.77 128 214.3 2.22 179 104.0 0.86 60 1321.1133.64 10 303.82 132 218.7 2.47 165 95.7 0.68 63 1412.6132.86 11 304.34 130 211.9 2.10 174 101.2 0.90 66 1426.3133.28 12 304.69 126 219.6 2.07 175 96.7 1.04 70 1530.4133.84 13 305.24 130 218.2 2.02 157 94.6 0.97 70 1462.2132.30 14 305.29 136 222.6 1.73 169 102.3 0.86 65 1448.7135.08 15 305.89 137 217.8 1.81 163 99.3 1.04 69 1556.1133.29 16 306.05 149 222.3 2.21 152 93.0 0.95 60 1490.4133.03 17 306.30 129 213.8 1.92 165 101.1 0.82 71 1460.9138.83 18 306.73 136 225.1 2.50 169 97.2 0.85 72 1381.4136.34 19 307.84 143 224.4 2.49 176 100.9 0.93 60 1374.0134.22 20 307.85 140 222.2 2.46 170 102.9 1.01 66 1448.5134.98 Ave 303.04 134 217.3 2.16 166 98.3 0.93 66 1430.6134.62 +/- 3.85 7 4.8 0.28 8 3.4 0.10 4 56.9 2.28 Min 293.66 124 207.2 1.73 149 93.0 0.68 60 1321.1132.30 Max 307.85 149 225.1 2.67 179 104.0 1.05 72 1556.1142.48 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, 1687 upper limits, 2441 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 : 700 with multiple volume contributions : 312 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 139 with assignment : 1012 with unique assignment : 755 with multiple assignment : 257 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 : 909 Atoms with eliminated volume contribution > 2.5: HN MET 10 3.0 HN PHE 36 3.0 HB THR 51 3.0 HN ARG+ 57 2.7 HN LYS+ 60 3.0 HN LEU 63 4.0 HN PHE 70 3.7 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.8 HN TYR 86 3.0 HN ASP- 87 5.0 HN ASP- 89 4.0 HE ARG+ 90 3.2 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 : 1674 with multiple volume contributions : 514 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 168 with assignment : 2435 with unique assignment : 1908 with multiple assignment : 527 with reference assignment : 849 with identical reference assignment : 700 with compatible reference assignment : 146 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1586 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.6 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG2 VAL 52 3.0 HA THR 64 2.7 HN LEU 76 2.6 QD1 LEU 76 3.0 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 : 145 with multiple volume contributions : 87 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 3.9 QD TYR 45 3.0 HE3 TRP 50 4.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1464 of 5082 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.50E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3238 of 5082 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.09E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 380 of 5082 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.55E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 5082 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1385 of 4839 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.33E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 816 upper limits added, 0/1 at lower/upper bound, average 4.45 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 816 upper limits, 1041 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 152 18.6% 4.00-4.99 A: 545 66.8% 5.00-5.99 A: 114 14.0% 6.00- A: 0 0.0% All: 816 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3108 of 4839 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.28E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1867 upper limits added, 41/8 at lower/upper bound, average 3.52 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1867 upper limits, 2269 assignments. - candid: caltab Distance constraints: -2.99 A: 336 18.0% 3.00-3.99 A: 1174 62.9% 4.00-4.99 A: 338 18.1% 5.00-5.99 A: 18 1.0% 6.00- A: 0 0.0% All: 1867 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 346 of 4839 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.91E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 153 upper limits added, 0/0 at lower/upper bound, average 4.36 A. - candid: write upl c13ar-cycle4.upl Distance constraint file "c13ar-cycle4.upl" written, 153 upper limits, 202 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.6% 3.00-3.99 A: 29 19.0% 4.00-4.99 A: 105 68.6% 5.00-5.99 A: 15 9.8% 6.00- A: 0 0.0% All: 153 100.0% - candid: distance delete 202 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 816 upper limits, 1041 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1867 upper limits, 2269 assignments. - candid: distance unique 618 duplicate distance constraints deleted. - candid: read upl c13ar-cycle4.upl append Distance constraint file "c13ar-cycle4.upl" read, 153 upper limits, 202 assignments. - candid: distance unique 50 duplicate distance constraints deleted. - candid: distance multiple 554 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1614 upper limits, 2168 assignments. - candid: caltab Distance constraints: -2.99 A: 151 9.4% 3.00-3.99 A: 740 45.8% 4.00-4.99 A: 611 37.9% 5.00-5.99 A: 112 6.9% 6.00- A: 0 0.0% All: 1614 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, 1614 upper limits, 2168 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 42587). Structure annealed in 40 s, f = 213.062. Structure annealed in 39 s, f = 231.727. Structure annealed in 40 s, f = 208.284. Structure annealed in 40 s, f = 196.322. Structure annealed in 40 s, f = 211.060. Structure annealed in 40 s, f = 227.673. Structure annealed in 40 s, f = 210.966. Structure annealed in 40 s, f = 213.639. Structure annealed in 41 s, f = 200.696. Structure annealed in 41 s, f = 261.107. Structure annealed in 40 s, f = 212.131. Structure annealed in 40 s, f = 258.792. Structure annealed in 39 s, f = 223.239. Structure annealed in 39 s, f = 201.071. Structure annealed in 40 s, f = 204.763. Structure annealed in 41 s, f = 210.087. Structure annealed in 40 s, f = 202.587. Structure annealed in 40 s, f = 206.262. Structure annealed in 40 s, f = 215.363. Structure annealed in 40 s, f = 222.908. Structure annealed in 40 s, f = 204.921. Structure annealed in 43 s, f = 761.968. Structure annealed in 40 s, f = 219.585. Structure annealed in 40 s, f = 234.670. Structure annealed in 39 s, f = 223.778. Structure annealed in 39 s, f = 225.960. Structure annealed in 40 s, f = 230.578. Structure annealed in 40 s, f = 221.642. Structure annealed in 40 s, f = 230.583. Structure annealed in 40 s, f = 218.458. Structure annealed in 40 s, f = 210.282. Structure annealed in 42 s, f = 716.939. Structure annealed in 40 s, f = 217.433. Structure annealed in 40 s, f = 230.395. Structure annealed in 40 s, f = 201.515. Structure annealed in 41 s, f = 226.431. Structure annealed in 40 s, f = 221.082. Structure annealed in 39 s, f = 219.292. Structure annealed in 40 s, f = 196.876. Structure annealed in 41 s, f = 202.782. Structure annealed in 41 s, f = 208.693. Structure annealed in 40 s, f = 205.009. Structure annealed in 40 s, f = 217.136. Structure annealed in 40 s, f = 233.813. Structure annealed in 40 s, f = 225.431. Structure annealed in 40 s, f = 287.948. Structure annealed in 40 s, f = 209.649. Structure annealed in 41 s, f = 237.453. Structure annealed in 41 s, f = 727.381. Structure annealed in 39 s, f = 226.149. Structure annealed in 40 s, f = 225.535. Structure annealed in 40 s, f = 205.499. Structure annealed in 40 s, f = 214.723. Structure annealed in 40 s, f = 206.378. Structure annealed in 40 s, f = 195.153. Structure annealed in 40 s, f = 236.438. Structure annealed in 40 s, f = 229.713. Structure annealed in 40 s, f = 216.267. Structure annealed in 40 s, f = 226.103. Structure annealed in 41 s, f = 223.595. Structure annealed in 40 s, f = 219.700. Structure annealed in 39 s, f = 211.046. Structure annealed in 40 s, f = 220.456. Structure annealed in 40 s, f = 217.706. Structure annealed in 41 s, f = 216.354. Structure annealed in 40 s, f = 205.751. Structure annealed in 40 s, f = 233.374. Structure annealed in 40 s, f = 219.210. Structure annealed in 40 s, f = 213.676. Structure annealed in 40 s, f = 206.055. Structure annealed in 40 s, f = 213.669. Structure annealed in 41 s, f = 215.268. Structure annealed in 39 s, f = 226.621. Structure annealed in 41 s, f = 841.243. Structure annealed in 40 s, f = 212.409. Structure annealed in 40 s, f = 211.161. Structure annealed in 41 s, f = 204.593. Structure annealed in 40 s, f = 218.043. Structure annealed in 40 s, f = 207.862. Structure annealed in 40 s, f = 213.074. Structure annealed in 40 s, f = 232.080. Structure annealed in 40 s, f = 206.999. Structure annealed in 40 s, f = 240.210. Structure annealed in 41 s, f = 247.842. Structure annealed in 39 s, f = 236.307. Structure annealed in 39 s, f = 213.390. Structure annealed in 40 s, f = 206.081. Structure annealed in 40 s, f = 207.490. Structure annealed in 40 s, f = 220.621. Structure annealed in 41 s, f = 229.488. Structure annealed in 40 s, f = 221.168. Structure annealed in 42 s, f = 836.562. Structure annealed in 40 s, f = 242.503. Structure annealed in 40 s, f = 201.209. Structure annealed in 41 s, f = 201.373. Structure annealed in 40 s, f = 213.526. Structure annealed in 39 s, f = 199.003. Structure annealed in 39 s, f = 205.537. Structure annealed in 40 s, f = 202.119. Structure annealed in 40 s, f = 245.264. 100 structures finished in 363 s (3 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 1 195.15 226 164.0 1.35 99 66.3 0.87 46 1154.8126.32 2 196.32 227 166.2 1.41 90 69.1 0.85 62 1209.1126.41 3 196.88 232 166.6 1.21 102 69.5 0.97 55 1193.0127.05 4 199.00 244 174.8 1.47 102 69.2 0.82 52 1086.0127.25 5 200.70 224 161.2 1.49 113 75.9 0.78 57 1205.2128.31 6 201.07 221 167.5 1.55 97 67.8 0.85 54 1135.0135.73 7 201.21 223 168.2 1.54 106 74.1 0.73 60 1168.1128.17 8 201.37 230 172.0 1.20 102 69.7 0.87 58 1165.9126.80 9 201.51 259 178.2 1.37 105 70.3 0.94 51 1105.9126.64 10 202.12 233 167.3 1.64 104 67.9 0.70 59 1221.2126.89 11 202.59 247 173.5 1.45 96 68.6 0.70 56 1138.3129.65 12 202.78 237 169.6 1.53 107 68.6 0.85 57 1232.3126.89 13 204.59 232 170.2 1.49 110 73.8 0.90 49 1130.8129.54 14 204.75 223 171.5 1.40 97 70.1 0.71 61 1277.2127.08 15 204.92 231 171.0 1.36 97 68.8 0.64 55 1171.4128.10 16 205.00 239 175.3 1.42 114 70.0 0.82 49 1145.2128.50 17 205.50 231 171.9 1.55 130 78.0 0.73 53 1180.1127.70 18 205.54 237 170.1 1.31 126 76.8 0.82 54 1182.2126.87 19 205.75 241 174.3 1.43 108 73.2 0.99 55 1212.0127.79 20 206.06 227 170.8 1.82 102 69.2 0.71 55 1144.1126.88 Ave 202.14 233 170.2 1.45 105 70.8 0.81 55 1172.9127.93 +/- 3.21 9 4.0 0.14 10 3.2 0.09 4 44.5 2.01 Min 195.15 221 161.2 1.20 90 66.3 0.64 46 1086.0126.32 Max 206.06 259 178.2 1.82 130 78.0 0.99 62 1277.2135.73 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, 1614 upper limits, 2168 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 : 758 with multiple volume contributions : 254 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 140 with assignment : 1011 with unique assignment : 808 with multiple assignment : 203 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 GLU- 6 3.0 HN VAL 7 3.0 HN MET 10 3.4 HN PHE 32 2.8 HB THR 51 3.0 HN ARG+ 57 2.7 HN LYS+ 60 3.0 HN LEU 63 4.0 HN PHE 70 3.7 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.8 HN ASP- 87 6.0 HN ASP- 89 4.0 HE ARG+ 90 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 : 1742 with multiple volume contributions : 446 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 169 with assignment : 2434 with unique assignment : 1968 with multiple assignment : 466 with reference assignment : 849 with identical reference assignment : 700 with compatible reference assignment : 146 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1585 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.1 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG1 VAL 40 2.6 HA THR 64 2.6 HN LEU 76 3.1 QD1 LEU 76 3.0 HG3 GLN 83 2.9 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 : 158 with multiple volume contributions : 74 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 75 with assignment : 218 with unique assignment : 164 with multiple assignment : 54 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 : 190 Atoms with eliminated volume contribution > 2.5: QE PHE 9 4.0 QD TYR 31 3.8 QD TYR 45 4.0 HE3 TRP 50 4.0 HE3 TRP 67 2.9 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1390 of 4910 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.68E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3155 of 4910 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.95E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 365 of 4910 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.04E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4910 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1331 of 4692 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.65E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 809 upper limits added, 0/11 at lower/upper bound, average 4.62 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 809 upper limits, 980 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 94 11.6% 4.00-4.99 A: 506 62.5% 5.00-5.99 A: 205 25.3% 6.00- A: 0 0.0% All: 809 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3025 of 4692 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.18E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1867 upper limits added, 32/13 at lower/upper bound, average 3.66 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1867 upper limits, 2186 assignments. - candid: caltab Distance constraints: -2.99 A: 244 13.1% 3.00-3.99 A: 1085 58.1% 4.00-4.99 A: 515 27.6% 5.00-5.99 A: 23 1.2% 6.00- A: 0 0.0% All: 1867 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 336 of 4692 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.08E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 152 upper limits added, 0/0 at lower/upper bound, average 4.29 A. - candid: write upl c13ar-cycle5.upl Distance constraint file "c13ar-cycle5.upl" written, 152 upper limits, 191 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.6% 3.00-3.99 A: 32 21.1% 4.00-4.99 A: 106 69.7% 5.00-5.99 A: 10 6.6% 6.00- A: 0 0.0% All: 152 100.0% - candid: distance delete 191 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 809 upper limits, 980 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1867 upper limits, 2186 assignments. - candid: distance unique 634 duplicate distance constraints deleted. - candid: read upl c13ar-cycle5.upl append Distance constraint file "c13ar-cycle5.upl" read, 152 upper limits, 191 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance multiple 600 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1543 upper limits, 1949 assignments. - candid: caltab Distance constraints: -2.99 A: 97 6.3% 3.00-3.99 A: 651 42.2% 4.00-4.99 A: 620 40.2% 5.00-5.99 A: 175 11.3% 6.00- A: 0 0.0% All: 1543 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, 1543 upper limits, 1949 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 42587). Structure annealed in 37 s, f = 145.412. Structure annealed in 37 s, f = 165.926. Structure annealed in 38 s, f = 173.467. Structure annealed in 41 s, f = 910.105. Structure annealed in 38 s, f = 168.370. Structure annealed in 38 s, f = 152.869. Structure annealed in 38 s, f = 149.333. Structure annealed in 38 s, f = 185.700. Structure annealed in 38 s, f = 162.719. Structure annealed in 38 s, f = 154.673. Structure annealed in 38 s, f = 210.105. Structure annealed in 38 s, f = 154.669. Structure annealed in 37 s, f = 140.003. Structure annealed in 37 s, f = 149.934. Structure annealed in 38 s, f = 151.056. Structure annealed in 40 s, f = 158.045. Structure annealed in 38 s, f = 161.747. Structure annealed in 38 s, f = 155.410. Structure annealed in 38 s, f = 168.431. Structure annealed in 38 s, f = 151.913. Structure annealed in 38 s, f = 183.498. Structure annealed in 38 s, f = 152.156. Structure annealed in 39 s, f = 165.856. Structure annealed in 38 s, f = 146.603. Structure annealed in 37 s, f = 167.414. Structure annealed in 37 s, f = 150.711. Structure annealed in 38 s, f = 155.812. Structure annealed in 38 s, f = 159.203. Structure annealed in 38 s, f = 182.272. Structure annealed in 38 s, f = 141.887. Structure annealed in 38 s, f = 163.346. Structure annealed in 38 s, f = 160.445. Structure annealed in 38 s, f = 162.446. Structure annealed in 38 s, f = 156.765. Structure annealed in 39 s, f = 162.393. Structure annealed in 38 s, f = 155.708. Structure annealed in 38 s, f = 166.887. Structure annealed in 38 s, f = 159.176. Structure annealed in 38 s, f = 156.446. Structure annealed in 37 s, f = 166.353. Structure annealed in 38 s, f = 152.677. Structure annealed in 38 s, f = 154.179. Structure annealed in 38 s, f = 161.282. Structure annealed in 38 s, f = 148.130. Structure annealed in 38 s, f = 171.193. Structure annealed in 38 s, f = 155.864. Structure annealed in 38 s, f = 159.355. Structure annealed in 39 s, f = 154.019. Structure annealed in 37 s, f = 157.071. Structure annealed in 37 s, f = 156.942. Structure annealed in 38 s, f = 149.342. Structure annealed in 38 s, f = 162.682. Structure annealed in 38 s, f = 158.655. Structure annealed in 38 s, f = 145.116. Structure annealed in 38 s, f = 149.415. Structure annealed in 38 s, f = 143.535. Structure annealed in 38 s, f = 150.424. Structure annealed in 38 s, f = 157.398. Structure annealed in 38 s, f = 148.767. Structure annealed in 39 s, f = 153.705. Structure annealed in 37 s, f = 158.521. Structure annealed in 38 s, f = 167.077. Structure annealed in 38 s, f = 160.091. Structure annealed in 38 s, f = 144.852. Structure annealed in 39 s, f = 135.410. Structure annealed in 41 s, f = 726.455. Structure annealed in 38 s, f = 147.881. Structure annealed in 38 s, f = 154.295. Structure annealed in 38 s, f = 151.367. Structure annealed in 38 s, f = 144.164. Structure annealed in 39 s, f = 157.795. Structure annealed in 38 s, f = 146.401. Structure annealed in 37 s, f = 147.494. Structure annealed in 37 s, f = 155.699. Structure annealed in 38 s, f = 155.118. Structure annealed in 38 s, f = 155.768. Structure annealed in 38 s, f = 153.781. Structure annealed in 39 s, f = 158.768. Structure annealed in 38 s, f = 149.872. Structure annealed in 38 s, f = 149.388. Structure annealed in 41 s, f = 746.451. Structure annealed in 38 s, f = 144.251. Structure annealed in 39 s, f = 146.963. Structure annealed in 39 s, f = 163.120. Structure annealed in 37 s, f = 170.512. Structure annealed in 37 s, f = 165.666. Structure annealed in 38 s, f = 141.775. Structure annealed in 38 s, f = 154.399. Structure annealed in 38 s, f = 169.273. Structure annealed in 38 s, f = 172.300. Structure annealed in 38 s, f = 174.715. Structure annealed in 39 s, f = 151.982. Structure annealed in 38 s, f = 175.727. Structure annealed in 38 s, f = 172.111. Structure annealed in 39 s, f = 163.051. Structure annealed in 39 s, f = 154.087. Structure annealed in 37 s, f = 152.904. Structure annealed in 37 s, f = 143.720. Structure annealed in 38 s, f = 157.743. Structure annealed in 38 s, f = 149.608. 100 structures finished in 343 s (3 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 1 135.41 308 110.5 0.94 66 47.8 0.61 41 1025.4125.27 2 140.00 288 107.8 1.08 72 52.6 0.66 47 1038.2124.11 3 141.78 300 113.7 1.10 56 50.3 0.54 39 1023.4124.52 4 141.89 301 113.4 1.09 77 53.4 0.56 47 1017.8124.82 5 143.54 300 113.9 1.32 81 52.7 0.63 44 1033.9124.89 6 143.72 299 111.5 1.08 72 51.2 0.62 45 1056.9125.66 7 144.16 311 114.5 1.02 68 53.6 0.71 45 1085.2124.78 8 144.25 304 112.8 1.16 80 53.1 0.58 45 1063.0123.38 9 144.85 300 115.3 1.07 73 52.2 0.55 46 1022.0123.96 10 145.12 295 113.6 1.08 72 50.3 0.61 39 1002.4124.90 11 145.41 306 113.5 1.02 77 54.7 0.61 53 1102.4125.63 12 146.40 312 116.7 1.24 76 51.1 0.75 43 1057.4125.49 13 146.60 300 114.7 1.18 71 51.9 0.65 43 1039.4123.98 14 146.96 309 116.7 1.11 67 50.0 0.64 44 1121.6125.18 15 147.49 299 114.2 1.16 72 54.7 0.55 48 1097.3125.06 16 147.88 298 116.1 1.34 82 53.9 0.63 45 1079.5125.85 17 148.13 313 115.5 1.22 86 59.4 0.58 46 1084.5124.53 18 148.77 307 113.5 1.14 85 55.2 0.67 41 1025.4122.00 19 149.33 315 120.7 1.21 69 51.9 0.69 49 1057.9123.71 20 149.34 307 117.4 1.35 69 52.9 0.73 47 1055.5121.32 Ave 145.05 304 114.3 1.15 74 52.6 0.63 45 1054.5124.45 +/- 3.37 7 2.6 0.11 7 2.4 0.06 3 31.5 1.14 Min 135.41 288 107.8 0.94 56 47.8 0.54 39 1002.4121.32 Max 149.34 315 120.7 1.35 86 59.4 0.75 53 1121.6125.85 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, 1543 upper limits, 1949 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 : 805 with multiple volume contributions : 207 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 141 with assignment : 1010 with unique assignment : 841 with multiple assignment : 169 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 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 3.7 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.8 HN ASP- 87 5.9 HN ASP- 89 3.0 HE ARG+ 90 2.9 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 : 1844 with multiple volume contributions : 344 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 169 with assignment : 2434 with unique assignment : 2058 with multiple assignment : 376 with reference assignment : 849 with identical reference assignment : 713 with compatible reference assignment : 133 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1585 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 2.9 HA PRO 12 3.0 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG1 VAL 40 2.9 HN LEU 76 2.7 QD1 LEU 76 3.5 HG3 GLN 83 2.9 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 3.0 QG2 ILE 95 2.9 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 : 174 with multiple volume contributions : 58 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 77 with assignment : 216 with unique assignment : 176 with multiple assignment : 40 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 : 188 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, 1343 of 4723 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.56E+08 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3038 of 4723 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.11E+08 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 342 of 4723 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.13E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4723 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1295 of 4577 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.77E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 798 upper limits added, 0/168 at lower/upper bound, average 4.96 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 798 upper limits, 933 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 29 3.6% 4.00-4.99 A: 340 42.6% 5.00-5.99 A: 427 53.5% 6.00- A: 0 0.0% All: 798 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 2961 of 4577 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.04E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1915 upper limits added, 13/23 at lower/upper bound, average 4.06 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1915 upper limits, 2170 assignments. - candid: caltab Distance constraints: -2.99 A: 100 5.2% 3.00-3.99 A: 746 39.0% 4.00-4.99 A: 964 50.3% 5.00-5.99 A: 105 5.5% 6.00- A: 0 0.0% All: 1915 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 321 of 4577 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.17E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 151 upper limits added, 0/2 at lower/upper bound, average 4.57 A. - candid: write upl c13ar-cycle6.upl Distance constraint file "c13ar-cycle6.upl" written, 151 upper limits, 175 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.6% 3.00-3.99 A: 15 9.9% 4.00-4.99 A: 98 64.9% 5.00-5.99 A: 34 22.5% 6.00- A: 0 0.0% All: 151 100.0% - candid: distance delete 175 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 798 upper limits, 933 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1915 upper limits, 2170 assignments. - candid: distance unique 666 duplicate distance constraints deleted. - candid: read upl c13ar-cycle6.upl append Distance constraint file "c13ar-cycle6.upl" read, 151 upper limits, 175 assignments. - candid: distance unique 57 duplicate distance constraints deleted. - candid: distance multiple 716 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1425 upper limits, 1730 assignments. - candid: caltab Distance constraints: -2.99 A: 30 2.1% 3.00-3.99 A: 359 25.2% 4.00-4.99 A: 673 47.2% 5.00-5.99 A: 363 25.5% 6.00- A: 0 0.0% All: 1425 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, 1425 upper limits, 1730 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 42587). Structure annealed in 36 s, f = 125.245. Structure annealed in 36 s, f = 133.351. Structure annealed in 37 s, f = 137.764. Structure annealed in 37 s, f = 139.386. Structure annealed in 37 s, f = 121.080. Structure annealed in 38 s, f = 581.784. Structure annealed in 36 s, f = 127.445. Structure annealed in 37 s, f = 130.096. Structure annealed in 37 s, f = 131.519. Structure annealed in 39 s, f = 586.278. Structure annealed in 37 s, f = 127.967. Structure annealed in 36 s, f = 131.844. Structure annealed in 36 s, f = 120.862. Structure annealed in 36 s, f = 124.539. Structure annealed in 37 s, f = 134.367. Structure annealed in 37 s, f = 123.564. Structure annealed in 37 s, f = 128.425. Structure annealed in 37 s, f = 211.173. Structure annealed in 36 s, f = 124.165. Structure annealed in 36 s, f = 140.060. Structure annealed in 37 s, f = 124.053. Structure annealed in 37 s, f = 121.536. Structure annealed in 37 s, f = 133.668. Structure annealed in 37 s, f = 122.253. Structure annealed in 35 s, f = 138.674. Structure annealed in 36 s, f = 134.605. Structure annealed in 37 s, f = 121.001. Structure annealed in 36 s, f = 136.871. Structure annealed in 36 s, f = 137.857. Structure annealed in 37 s, f = 124.840. Structure annealed in 36 s, f = 136.706. Structure annealed in 36 s, f = 132.923. Structure annealed in 36 s, f = 132.429. Structure annealed in 37 s, f = 133.294. Structure annealed in 38 s, f = 136.625. Structure annealed in 36 s, f = 131.978. Structure annealed in 36 s, f = 134.034. Structure annealed in 36 s, f = 124.365. Structure annealed in 37 s, f = 122.162. Structure annealed in 36 s, f = 114.458. Structure annealed in 37 s, f = 135.910. Structure annealed in 37 s, f = 134.716. Structure annealed in 37 s, f = 131.059. Structure annealed in 36 s, f = 141.646. Structure annealed in 36 s, f = 128.323. Structure annealed in 37 s, f = 131.768. Structure annealed in 36 s, f = 131.426. Structure annealed in 37 s, f = 133.337. Structure annealed in 36 s, f = 131.635. Structure annealed in 38 s, f = 608.471. Structure annealed in 37 s, f = 121.511. Structure annealed in 37 s, f = 134.696. Structure annealed in 36 s, f = 126.906. Structure annealed in 36 s, f = 117.411. Structure annealed in 37 s, f = 124.992. Structure annealed in 37 s, f = 125.476. Structure annealed in 37 s, f = 133.531. Structure annealed in 37 s, f = 156.067. Structure annealed in 38 s, f = 513.093. Structure annealed in 37 s, f = 121.270. Structure annealed in 36 s, f = 132.701. Structure annealed in 36 s, f = 124.426. Structure annealed in 37 s, f = 130.239. Structure annealed in 36 s, f = 121.702. Structure annealed in 36 s, f = 132.038. Structure annealed in 37 s, f = 121.783. Structure annealed in 37 s, f = 130.355. Structure annealed in 37 s, f = 127.364. Structure annealed in 37 s, f = 136.849. Structure annealed in 36 s, f = 121.323. Structure annealed in 37 s, f = 138.289. Structure annealed in 39 s, f = 515.782. Structure annealed in 36 s, f = 132.140. Structure annealed in 36 s, f = 125.775. Structure annealed in 36 s, f = 125.939. Structure annealed in 36 s, f = 122.146. Structure annealed in 36 s, f = 123.151. Structure annealed in 37 s, f = 124.347. Structure annealed in 37 s, f = 142.548. Structure annealed in 39 s, f = 483.323. Structure annealed in 39 s, f = 568.432. Structure annealed in 36 s, f = 120.866. Structure annealed in 37 s, f = 135.643. Structure annealed in 37 s, f = 115.456. Structure annealed in 36 s, f = 120.306. Structure annealed in 36 s, f = 146.161. Structure annealed in 37 s, f = 153.662. Structure annealed in 36 s, f = 123.010. Structure annealed in 37 s, f = 136.038. Structure annealed in 37 s, f = 141.006. Structure annealed in 37 s, f = 136.453. Structure annealed in 37 s, f = 122.526. Structure annealed in 36 s, f = 124.687. Structure annealed in 37 s, f = 126.499. Structure annealed in 37 s, f = 137.213. Structure annealed in 36 s, f = 121.909. Structure annealed in 35 s, f = 125.725. Structure annealed in 35 s, f = 128.444. Structure annealed in 30 s, f = 133.647. Structure annealed in 29 s, f = 125.232. 100 structures finished in 325 s (3 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 1 114.46 176 65.5 1.50 40 36.7 0.65 43 967.7131.18 2 115.46 173 64.5 1.57 45 39.3 0.65 40 973.5131.42 3 117.41 177 66.9 1.53 47 40.4 0.72 41 1020.3130.27 4 120.31 186 68.8 1.12 47 45.4 0.68 45 1049.5128.86 5 120.86 172 66.9 1.87 46 40.2 0.61 40 998.1128.46 6 120.87 187 68.4 1.86 51 43.6 0.63 44 1044.3128.47 7 121.00 176 70.3 1.50 48 39.4 0.66 40 1015.0131.11 8 121.08 178 70.5 1.82 49 40.2 0.67 45 1020.5130.56 9 121.27 178 70.3 1.32 44 39.2 0.71 50 1052.3126.81 10 121.65 183 69.0 1.39 58 43.7 0.61 41 1011.1128.25 11 121.51 195 70.3 1.67 59 41.7 0.77 42 1030.2124.22 12 121.54 169 68.3 1.95 49 42.0 0.62 41 977.5127.97 13 121.70 186 71.2 1.77 52 44.5 0.65 38 1013.9130.68 14 121.78 184 67.8 1.59 51 45.3 0.66 46 1027.9128.50 15 121.91 189 70.9 1.63 52 41.3 0.76 42 946.9123.78 16 122.15 187 71.6 1.38 54 43.2 0.87 44 1031.0126.64 17 122.16 178 69.0 1.67 47 40.4 0.76 45 1020.8130.44 18 122.25 180 69.0 1.36 46 39.6 0.67 48 1024.6130.23 19 122.53 194 71.4 1.39 48 44.9 0.62 40 999.9132.68 20 123.01 194 71.0 1.47 62 44.2 0.78 45 1024.6127.82 Ave 120.75 182 69.1 1.57 50 41.7 0.69 43 1012.5128.92 +/- 2.23 7 1.9 0.21 5 2.4 0.07 3 27.2 2.27 Min 114.46 169 64.5 1.12 40 36.7 0.61 38 946.9123.78 Max 123.01 195 71.6 1.95 62 45.4 0.87 50 1052.3132.68 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, 1425 upper limits, 1730 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 : 164 with assignment : 987 with unique assignment : 987 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 : 884 Atoms with eliminated volume contribution > 2.5: HN GLU- 6 3.0 HN VAL 7 2.9 HN MET 10 3.7 HN GLU- 16 2.7 HB THR 51 3.0 HN ARG+ 57 3.0 HN LYS+ 60 2.5 HN LEU 63 3.9 HN THR 64 3.0 HD21 ASN 69 2.8 HN PHE 70 3.9 HN GLU- 77 3.8 HN ASP- 78 3.4 HA ASP- 78 4.8 HN LEU 82 2.5 HN ASP- 87 5.5 HN ASP- 89 4.3 HE ARG+ 90 3.9 HN PHE 92 2.5 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 : 2178 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 2603 without assignment : 188 with assignment : 2415 with unique assignment : 2415 with multiple assignment : 0 with reference assignment : 849 with identical reference assignment : 842 with compatible reference assignment : 0 with incompatible reference assignment : 7 with additional reference assignment : 0 with additional assignment : 1566 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 2.9 QE MET 10 2.8 HA PRO 12 2.7 HD22 ASN 29 4.0 QG2 ILE 38 3.3 HA THR 64 3.3 QG2 VAL 65 3.0 QD1 LEU 76 4.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 4.7 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 : 229 with multiple volume contributions : 0 eliminated by violation filter : 3 Peaks: selected : 293 without assignment : 82 with assignment : 211 with unique assignment : 211 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 : 183 Atoms with eliminated volume contribution > 2.5: QE PHE 9 3.6 QD TYR 31 2.6 QD PHE 36 2.6 QD TYR 45 3.0 HE3 TRP 50 4.0 QD TYR 97 2.5 - 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 3.78E+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 1.05E+08 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 5.72E+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, 874 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 2.49E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 770 upper limits added, 0/111 at lower/upper bound, average 4.89 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 770 upper limits, 770 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 35 4.5% 4.00-4.99 A: 371 48.2% 5.00-5.99 A: 361 46.9% 6.00- A: 0 0.0% All: 770 100.0% - 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, 2270 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 9.35E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1903 upper limits added, 11/31 at lower/upper bound, average 4.16 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1903 upper limits, 1903 assignments. - candid: caltab Distance constraints: -2.99 A: 71 3.7% 3.00-3.99 A: 659 34.6% 4.00-4.99 A: 1008 53.0% 5.00-5.99 A: 165 8.7% 6.00- A: 0 0.0% All: 1903 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, 176 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 1.27E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 148 upper limits added, 0/5 at lower/upper bound, average 4.62 A. - candid: write upl c13ar-cycle7.upl Distance constraint file "c13ar-cycle7.upl" written, 148 upper limits, 148 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.7% 3.00-3.99 A: 13 8.8% 4.00-4.99 A: 93 62.8% 5.00-5.99 A: 41 27.7% 6.00- A: 0 0.0% All: 148 100.0% - candid: distance delete 148 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 770 upper limits, 770 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1903 upper limits, 1903 assignments. - candid: distance unique 793 duplicate distance constraints deleted. - candid: read upl c13ar-cycle7.upl append Distance constraint file "c13ar-cycle7.upl" read, 148 upper limits, 148 assignments. - candid: distance unique 64 duplicate distance constraints deleted. - candid: distance multiple 664 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1300 upper limits, 1300 assignments. - candid: caltab Distance constraints: -2.99 A: 17 1.3% 3.00-3.99 A: 295 22.7% 4.00-4.99 A: 641 49.3% 5.00-5.99 A: 347 26.7% 6.00- A: 0 0.0% All: 1300 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, 1300 upper limits, 1300 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 42587). Structure annealed in 33 s, f = 144.532. Structure annealed in 33 s, f = 116.926. Structure annealed in 34 s, f = 123.636. Structure annealed in 34 s, f = 138.738. Structure annealed in 34 s, f = 117.395. Structure annealed in 34 s, f = 121.808. Structure annealed in 34 s, f = 117.669. Structure annealed in 34 s, f = 128.152. Structure annealed in 34 s, f = 124.263. Structure annealed in 34 s, f = 124.810. Structure annealed in 35 s, f = 120.535. Structure annealed in 36 s, f = 236.465. Structure annealed in 34 s, f = 131.760. Structure annealed in 34 s, f = 128.458. Structure annealed in 34 s, f = 140.280. Structure annealed in 34 s, f = 123.978. Structure annealed in 35 s, f = 123.644. Structure annealed in 34 s, f = 175.397. Structure annealed in 34 s, f = 121.577. Structure annealed in 34 s, f = 129.431. Structure annealed in 34 s, f = 143.611. Structure annealed in 34 s, f = 123.015. Structure annealed in 34 s, f = 116.346. Structure annealed in 34 s, f = 120.982. Structure annealed in 33 s, f = 118.267. Structure annealed in 34 s, f = 122.850. Structure annealed in 34 s, f = 152.202. Structure annealed in 34 s, f = 117.616. Structure annealed in 34 s, f = 136.559. Structure annealed in 34 s, f = 153.611. Structure annealed in 34 s, f = 123.645. Structure annealed in 34 s, f = 130.956. Structure annealed in 34 s, f = 119.748. Structure annealed in 34 s, f = 121.648. Structure annealed in 34 s, f = 138.687. Structure annealed in 34 s, f = 116.155. Structure annealed in 33 s, f = 137.115. Structure annealed in 34 s, f = 124.114. Structure annealed in 34 s, f = 129.025. Structure annealed in 34 s, f = 130.073. Structure annealed in 35 s, f = 123.934. Structure annealed in 35 s, f = 123.189. Structure annealed in 34 s, f = 118.685. Structure annealed in 34 s, f = 135.238. Structure annealed in 34 s, f = 118.497. Structure annealed in 34 s, f = 126.367. Structure annealed in 35 s, f = 125.990. Structure annealed in 34 s, f = 120.973. Structure annealed in 33 s, f = 116.423. Structure annealed in 34 s, f = 147.027. Structure annealed in 34 s, f = 140.792. Structure annealed in 34 s, f = 129.295. Structure annealed in 34 s, f = 115.114. Structure annealed in 34 s, f = 119.097. Structure annealed in 34 s, f = 117.510. Structure annealed in 34 s, f = 123.360. Structure annealed in 37 s, f = 587.567. Structure annealed in 34 s, f = 136.912. Structure annealed in 35 s, f = 142.485. Structure annealed in 34 s, f = 128.320. Structure annealed in 33 s, f = 122.717. Structure annealed in 33 s, f = 118.536. Structure annealed in 34 s, f = 125.567. Structure annealed in 33 s, f = 129.371. Structure annealed in 34 s, f = 117.751. Structure annealed in 34 s, f = 164.895. Structure annealed in 34 s, f = 119.149. Structure annealed in 34 s, f = 149.226. Structure annealed in 34 s, f = 127.843. Structure annealed in 34 s, f = 124.517. Structure annealed in 34 s, f = 115.363. Structure annealed in 35 s, f = 127.361. Structure annealed in 33 s, f = 146.969. Structure annealed in 34 s, f = 123.139. Structure annealed in 34 s, f = 134.081. Structure annealed in 34 s, f = 123.262. Structure annealed in 34 s, f = 118.609. Structure annealed in 34 s, f = 125.533. Structure annealed in 34 s, f = 124.841. Structure annealed in 34 s, f = 130.653. Structure annealed in 34 s, f = 124.790. Structure annealed in 34 s, f = 124.655. Structure annealed in 34 s, f = 137.092. Structure annealed in 35 s, f = 133.820. Structure annealed in 33 s, f = 121.557. Structure annealed in 33 s, f = 124.011. Structure annealed in 34 s, f = 124.327. Structure annealed in 34 s, f = 120.042. Structure annealed in 34 s, f = 113.379. Structure annealed in 34 s, f = 127.194. Structure annealed in 34 s, f = 133.263. Structure annealed in 34 s, f = 134.616. Structure annealed in 34 s, f = 131.669. Structure annealed in 33 s, f = 131.674. Structure annealed in 34 s, f = 141.610. Structure annealed in 34 s, f = 121.351. Structure annealed in 33 s, f = 118.847. Structure annealed in 33 s, f = 129.255. Structure annealed in 27 s, f = 130.365. Structure annealed in 27 s, f = 132.937. 100 structures finished in 303 s (3 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 1 113.38 163 62.9 1.41 44 36.2 0.62 39 976.6128.02 2 115.11 185 70.0 1.17 46 40.4 0.60 38 958.7127.98 3 115.36 168 63.8 1.54 49 39.4 0.63 41 940.9129.82 4 116.15 188 69.7 1.60 41 37.2 0.56 42 1004.5127.64 5 116.35 188 72.2 1.20 50 39.8 0.56 41 956.6129.16 6 116.42 188 72.2 1.11 49 38.6 0.62 39 972.0130.11 7 116.93 184 69.1 1.23 51 38.9 0.67 37 943.3128.63 8 117.40 186 71.3 1.37 39 38.7 0.64 43 985.8129.10 9 117.51 180 69.3 1.76 46 39.3 0.63 42 965.7127.22 10 117.62 183 69.5 1.22 46 38.2 1.00 36 943.6126.80 11 117.67 180 70.4 1.69 51 39.3 0.64 39 973.2131.31 12 117.75 195 71.4 1.56 47 38.3 0.59 40 981.0127.45 13 118.27 177 69.8 1.67 40 39.5 0.65 36 963.9133.45 14 118.50 184 70.0 1.78 47 39.4 0.59 41 995.2129.21 15 118.54 177 69.5 1.13 53 40.8 0.72 42 964.7129.04 16 118.61 174 70.7 1.47 51 39.7 0.68 41 940.9133.01 17 118.68 189 67.9 1.60 52 40.1 0.69 39 985.0128.13 18 118.85 190 71.5 1.40 54 43.1 0.58 41 987.3134.04 19 119.10 190 71.8 1.33 54 42.5 0.61 42 973.5128.44 20 119.15 176 70.6 1.52 44 41.9 0.63 44 968.8128.71 Ave 117.37 182 69.7 1.44 48 39.6 0.64 40 969.1129.36 +/- 1.48 8 2.4 0.21 4 1.6 0.09 2 17.7 2.02 Min 113.38 163 62.9 1.11 39 36.2 0.56 36 940.9126.80 Max 119.15 195 72.2 1.78 54 43.1 1.00 44 1004.5134.04 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 20:21:52