21-Dec-2004 17:55:22 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 prot=at1g16640 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no prot=at1g16640 ------------------------------------------------------------ Peak list : n15no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 946 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1151 peaks, 103 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 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 6.225 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 5.992 3.570 5.900 CA SER 19 63.231 53.000 62.900 HG3 GLU- 23 1.209 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 NE1 TRP 50 132.237 126.260 132.070 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 2.440 2.500 5.960 CA VAL 71 24.711 52.000 69.900 HA VAL 71 2.622 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 HB2 ARG+ 90 2.516 -0.380 2.510 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 42 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, 946 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2559 peaks, 850 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, 946 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, 946 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2559 peaks, 850 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3710 peaks set. - candid:loadlists: peaks select none 0 of 3710 peaks, 0 of 3710 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3710 peaks deleted. - candid:loadlists: peaks select "! *, *" 3710 of 3710 peaks, 3710 of 3710 assignments selected. - candid: peaks select " ** list=1" 1151 of 3710 peaks, 2968 of 9166 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.65E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 814 upper limits added, 4/0 at lower/upper bound, average 3.87 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 814 upper limits, 2622 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.5% 3.00-3.99 A: 455 55.9% 4.00-4.99 A: 339 41.6% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 814 100.0% - candid: peaks select " ** list=2" 2559 of 3710 peaks, 6198 of 9166 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.06E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1907 upper limits added, 33/12 at lower/upper bound, average 3.66 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 1907 upper limits, 5445 assignments. - candid: caltab Distance constraints: -2.99 A: 241 12.6% 3.00-3.99 A: 1120 58.7% 4.00-4.99 A: 523 27.4% 5.00-5.99 A: 23 1.2% 6.00- A: 0 0.0% All: 1907 100.0% - candid: distance delete 5445 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 814 upper limits, 2622 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 1907 upper limits, 5445 assignments. - candid: distance unique 78 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 618 of 2643 distance constraints, 1916 of 7962 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 618 constraints: 2 unchanged, 616 combined, 0 deleted. - candid: distance select "*, *" 2643 of 2643 distance constraints, 10194 of 10194 assignments selected. - candid: distance multiple 723 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1920 upper limits, 8457 assignments. - candid: caltab Distance constraints: -2.99 A: 216 11.2% 3.00-3.99 A: 1311 68.3% 4.00-4.99 A: 388 20.2% 5.00-5.99 A: 5 0.3% 6.00- A: 0 0.0% All: 1920 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, 1920 upper limits, 8457 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 78 s, f = 1120.61. Structure annealed in 77 s, f = 1150.11. Structure annealed in 81 s, f = 1421.19. Structure annealed in 80 s, f = 1305.82. Structure annealed in 79 s, f = 1117.55. Structure annealed in 79 s, f = 1011.92. Structure annealed in 78 s, f = 1203.31. Structure annealed in 78 s, f = 1139.24. Structure annealed in 78 s, f = 1128.57. Structure annealed in 78 s, f = 1199.40. Structure annealed in 79 s, f = 1177.37. Structure annealed in 79 s, f = 1392.39. Structure annealed in 79 s, f = 1122.63. Structure annealed in 80 s, f = 1483.48. Structure annealed in 79 s, f = 943.163. Structure annealed in 78 s, f = 1304.79. Structure annealed in 78 s, f = 1137.70. Structure annealed in 79 s, f = 1087.98. Structure annealed in 77 s, f = 1114.98. Structure annealed in 78 s, f = 1120.85. Structure annealed in 78 s, f = 1163.99. Structure annealed in 78 s, f = 1230.34. Structure annealed in 79 s, f = 1206.20. Structure annealed in 78 s, f = 1065.43. Structure annealed in 79 s, f = 1051.82. Structure annealed in 78 s, f = 1020.76. Structure annealed in 79 s, f = 1267.00. Structure annealed in 78 s, f = 1172.58. Structure annealed in 78 s, f = 1128.78. Structure annealed in 79 s, f = 1274.39. Structure annealed in 79 s, f = 1197.36. Structure annealed in 79 s, f = 1296.75. Structure annealed in 78 s, f = 1114.51. Structure annealed in 78 s, f = 1093.62. Structure annealed in 79 s, f = 1246.84. Structure annealed in 79 s, f = 1273.90. Structure annealed in 77 s, f = 1235.54. Structure annealed in 79 s, f = 1155.97. Structure annealed in 77 s, f = 852.285. Structure annealed in 79 s, f = 1187.34. Structure annealed in 77 s, f = 1124.05. Structure annealed in 77 s, f = 1081.39. Structure annealed in 78 s, f = 1108.55. Structure annealed in 79 s, f = 1154.96. Structure annealed in 78 s, f = 896.374. Structure annealed in 80 s, f = 1283.92. Structure annealed in 79 s, f = 1177.11. Structure annealed in 78 s, f = 1221.60. Structure annealed in 79 s, f = 991.583. Structure annealed in 79 s, f = 1317.42. Structure annealed in 79 s, f = 1220.89. Structure annealed in 79 s, f = 1205.66. Structure annealed in 78 s, f = 1339.27. Structure annealed in 80 s, f = 1012.22. Structure annealed in 79 s, f = 1186.57. Structure annealed in 79 s, f = 1242.52. Structure annealed in 78 s, f = 1161.36. Structure annealed in 79 s, f = 1214.53. Structure annealed in 78 s, f = 1055.82. Structure annealed in 79 s, f = 1019.63. Structure annealed in 77 s, f = 1134.68. Structure annealed in 77 s, f = 1095.26. Structure annealed in 79 s, f = 1201.65. Structure annealed in 79 s, f = 1187.69. Structure annealed in 78 s, f = 1153.98. Structure annealed in 78 s, f = 1092.48. Structure annealed in 79 s, f = 1308.21. Structure annealed in 79 s, f = 1077.72. Structure annealed in 79 s, f = 1159.01. Structure annealed in 79 s, f = 1171.25. Structure annealed in 79 s, f = 1164.13. Structure annealed in 79 s, f = 1250.09. Structure annealed in 78 s, f = 1113.34. Structure annealed in 79 s, f = 1187.63. Structure annealed in 79 s, f = 1367.98. Structure annealed in 78 s, f = 1095.97. Structure annealed in 78 s, f = 1129.94. Structure annealed in 79 s, f = 1112.25. Structure annealed in 79 s, f = 1519.60. Structure annealed in 78 s, f = 1082.99. Structure annealed in 78 s, f = 1090.65. Structure annealed in 77 s, f = 1042.31. Structure annealed in 79 s, f = 1130.80. Structure annealed in 78 s, f = 1079.09. Structure annealed in 78 s, f = 1035.88. Structure annealed in 78 s, f = 998.347. Structure annealed in 79 s, f = 1177.20. Structure annealed in 78 s, f = 1038.41. Structure annealed in 78 s, f = 1157.78. Structure annealed in 79 s, f = 1158.51. Structure annealed in 78 s, f = 1204.43. Structure annealed in 79 s, f = 1095.48. Structure annealed in 79 s, f = 1087.92. Structure annealed in 78 s, f = 1113.19. Structure annealed in 79 s, f = 1108.22. Structure annealed in 78 s, f = 1058.27. Structure annealed in 78 s, f = 1191.05. Structure annealed in 79 s, f = 1166.06. Structure annealed in 79 s, f = 1074.84. Structure annealed in 79 s, f = 1189.95. 100 structures finished in 402 s (4 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 1 853.35 57 431.1 4.08 523 269.1 1.03 83 2315.0115.73 2 896.37 68 455.4 3.43 630 306.1 1.10 93 2277.4110.18 3 943.16 78 475.3 4.19 529 265.7 1.03 93 2690.1113.88 4 991.58 54 457.3 4.86 675 352.4 1.28 92 2533.7110.07 5 998.35 63 472.2 4.08 623 316.7 1.12 95 2831.9122.06 6 1011.92 68 471.5 3.88 632 327.8 1.55 87 2554.1111.97 7 1012.22 71 483.0 3.58 613 326.9 1.34 90 2711.2126.59 8 1019.62 64 483.3 3.68 676 347.7 1.15 85 2430.2123.10 9 1020.76 74 462.3 4.03 614 312.9 1.87 94 2720.9114.27 10 1035.88 68 484.8 3.71 628 320.8 1.31 98 3099.7119.26 11 1038.41 65 479.5 3.86 707 357.9 1.16 95 2663.7119.23 12 1042.31 78 476.6 3.92 651 335.2 1.43 95 2874.2148.00 13 1051.82 68 475.5 3.61 640 337.5 1.53 92 2798.6134.07 14 1055.82 68 491.3 4.25 707 360.8 1.24 108 3038.1154.15 15 1058.27 75 482.1 4.16 570 306.7 1.42 107 3287.4124.51 16 1065.43 64 487.2 4.00 629 330.8 1.38 93 2964.0145.61 17 1074.84 68 487.6 3.77 678 350.8 1.45 98 2950.1130.21 18 1077.72 76 493.4 5.19 671 355.0 1.32 96 2695.5116.49 19 1079.09 79 486.3 4.18 712 364.6 1.45 92 2795.2140.00 20 1081.39 85 507.5 3.83 676 348.9 1.30 99 2695.1147.01 Ave 1020.42 70 477.2 4.01 639 329.7 1.32 94 2746.3126.32 +/- 59.53 7 16.0 0.41 52 27.2 0.20 6 247.5 13.56 Min 853.35 54 431.1 3.43 523 265.7 1.03 83 2277.4110.07 Max 1081.39 85 507.5 5.19 712 364.6 1.87 108 3287.4154.15 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, 1920 upper limits, 8457 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 946 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, 946 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2559 peaks, 850 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3710 peaks set. - candid:loadlists: peaks select none 0 of 3710 peaks, 0 of 3710 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3710 peaks deleted. - candid:loadlists: peaks select "! *, *" 3710 of 3710 peaks, 3710 of 3710 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 : 61 with one assignment possibility : 131 with multiple assignment possibilities : 855 with given assignment possibilities : 0 with unique volume contribution : 304 with multiple volume contributions : 682 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 219 with assignment : 932 with unique assignment : 358 with multiple assignment : 574 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 : 829 Atoms with eliminated volume contribution > 2.5: HN VAL 7 3.0 HE21 GLN 8 3.0 HN PHE 9 4.0 HN MET 10 3.4 HN LYS+ 17 3.0 QB ASN 29 2.9 HN GLU- 30 2.9 HN PHE 32 9.0 HN ALA 34 3.0 HN PHE 36 3.0 HN ASP- 44 6.0 HN SER 46 4.0 HN SER 49 5.9 HE1 TRP 50 5.0 HN MET 54 3.8 HN LYS+ 60 3.0 HN LEU 63 5.3 HN TRP 67 3.0 HN PHE 70 3.8 HN ASP- 73 3.0 HN ASN 74 3.0 HB2 ASN 75 2.8 HN GLU- 77 4.0 HA ASP- 78 2.6 HN LYS+ 80 3.0 HN TYR 81 5.0 HA TYR 81 3.8 HN LEU 82 3.2 HE22 GLN 83 3.0 HN TYR 86 3.0 HN ASP- 87 7.1 HN ASP- 89 4.2 HA ASP- 89 2.7 HE ARG+ 90 5.2 HN PHE 92 5.0 Peaks: selected : 2559 with diagonal assignment : 366 without assignment possibility : 121 with one assignment possibility : 224 with multiple assignment possibilities : 1848 with given assignment possibilities : 0 with unique volume contribution : 775 with multiple volume contributions : 1297 eliminated by violation filter : 0 Peaks: selected : 2559 without assignment : 272 with assignment : 2287 with unique assignment : 1001 with multiple assignment : 1286 with reference assignment : 850 with identical reference assignment : 524 with compatible reference assignment : 323 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1437 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.2 HA PRO 12 3.8 HN LYS+ 17 4.0 QD1 LEU 22 3.0 QD1 ILE 24 3.0 HD22 ASN 29 3.0 HN PHE 32 4.9 QG2 ILE 38 2.8 QG1 VAL 40 3.0 QG2 VAL 52 2.5 QE MET 54 3.0 HE3 LYS+ 56 2.7 HA THR 64 4.0 HN ASN 74 3.6 HD22 ASN 75 3.4 QG LYS+ 80 3.2 HA TYR 81 2.6 HE22 GLN 83 4.0 HN PHE 84 3.1 HA TYR 86 3.0 HD2 ARG+ 88 3.0 HE ARG+ 90 5.4 QG2 THR 91 5.0 QG2 ILE 95 4.0 QD1 ILE 96 6.0 - candid: peaks select " ** list=1" 1151 of 3710 peaks, 2551 of 7827 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.65E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2559 of 3710 peaks, 5276 of 7827 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 7827 peaks deleted. - candid: peaks select ** 3710 of 3710 peaks, 3710 of 3710 assignments selected. - candid: peaks select " ** list=1" 1151 of 3710 peaks, 2302 of 7255 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.96E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 776 upper limits added, 0/200 at lower/upper bound, average 5.02 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 776 upper limits, 1918 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 25 3.2% 4.00-4.99 A: 297 38.3% 5.00-5.99 A: 452 58.2% 6.00- A: 0 0.0% All: 776 100.0% - candid: peaks select " ** list=2" 2559 of 3710 peaks, 4953 of 7255 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.72E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1823 upper limits added, 11/26 at lower/upper bound, average 4.05 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1823 upper limits, 4116 assignments. - candid: caltab Distance constraints: -2.99 A: 99 5.4% 3.00-3.99 A: 724 39.7% 4.00-4.99 A: 902 49.5% 5.00-5.99 A: 98 5.4% 6.00- A: 0 0.0% All: 1823 100.0% - candid: distance delete 4116 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 776 upper limits, 1918 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1823 upper limits, 4116 assignments. - candid: distance unique 225 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 469 of 2374 distance constraints, 1487 of 5769 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 469 constraints: 1 unchanged, 468 combined, 0 deleted. - candid: distance select "*, *" 2374 of 2374 distance constraints, 7251 of 7251 assignments selected. - candid: distance multiple 853 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1521 upper limits, 5682 assignments. - candid: caltab Distance constraints: -2.99 A: 52 3.4% 3.00-3.99 A: 516 33.9% 4.00-4.99 A: 696 45.8% 5.00-5.99 A: 257 16.9% 6.00- A: 0 0.0% All: 1521 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, 1521 upper limits, 5682 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 54 s, f = 379.897. Structure annealed in 54 s, f = 337.007. Structure annealed in 55 s, f = 325.079. Structure annealed in 55 s, f = 353.045. Structure annealed in 55 s, f = 426.243. Structure annealed in 54 s, f = 253.204. Structure annealed in 55 s, f = 432.496. Structure annealed in 55 s, f = 335.110. Structure annealed in 55 s, f = 403.372. Structure annealed in 55 s, f = 438.866. Structure annealed in 54 s, f = 293.316. Structure annealed in 54 s, f = 339.569. Structure annealed in 54 s, f = 184.955. Structure annealed in 54 s, f = 315.680. Structure annealed in 54 s, f = 354.974. Structure annealed in 55 s, f = 332.926. Structure annealed in 55 s, f = 313.728. Structure annealed in 54 s, f = 207.893. Structure annealed in 54 s, f = 298.128. Structure annealed in 54 s, f = 362.881. Structure annealed in 54 s, f = 378.062. Structure annealed in 54 s, f = 287.788. Structure annealed in 54 s, f = 256.579. Structure annealed in 54 s, f = 294.436. Structure annealed in 55 s, f = 362.107. Structure annealed in 54 s, f = 269.968. Structure annealed in 55 s, f = 355.890. Structure annealed in 55 s, f = 320.113. Structure annealed in 55 s, f = 403.855. Structure annealed in 55 s, f = 298.799. Structure annealed in 54 s, f = 286.684. Structure annealed in 54 s, f = 336.174. Structure annealed in 55 s, f = 348.417. Structure annealed in 54 s, f = 304.406. Structure annealed in 53 s, f = 240.630. Structure annealed in 53 s, f = 215.499. Structure annealed in 55 s, f = 363.742. Structure annealed in 55 s, f = 282.865. Structure annealed in 54 s, f = 273.260. Structure annealed in 54 s, f = 219.158. Structure annealed in 53 s, f = 293.774. Structure annealed in 53 s, f = 199.147. Structure annealed in 55 s, f = 344.695. Structure annealed in 55 s, f = 347.293. Structure annealed in 54 s, f = 346.827. Structure annealed in 55 s, f = 341.156. Structure annealed in 55 s, f = 404.152. Structure annealed in 54 s, f = 262.675. Structure annealed in 55 s, f = 265.317. Structure annealed in 54 s, f = 433.744. Structure annealed in 55 s, f = 424.641. Structure annealed in 55 s, f = 294.877. Structure annealed in 55 s, f = 347.085. Structure annealed in 54 s, f = 342.335. Structure annealed in 54 s, f = 315.534. Structure annealed in 54 s, f = 366.199. Structure annealed in 53 s, f = 207.928. Structure annealed in 55 s, f = 316.964. Structure annealed in 55 s, f = 291.131. Structure annealed in 54 s, f = 300.188. Structure annealed in 55 s, f = 486.925. Structure annealed in 54 s, f = 382.404. Structure annealed in 55 s, f = 471.503. Structure annealed in 55 s, f = 375.705. Structure annealed in 54 s, f = 250.989. Structure annealed in 54 s, f = 240.560. Structure annealed in 55 s, f = 335.207. Structure annealed in 54 s, f = 283.993. Structure annealed in 54 s, f = 281.940. Structure annealed in 54 s, f = 263.723. Structure annealed in 54 s, f = 197.116. Structure annealed in 55 s, f = 360.391. Structure annealed in 54 s, f = 291.134. Structure annealed in 54 s, f = 377.171. Structure annealed in 54 s, f = 233.195. Structure annealed in 54 s, f = 263.369. Structure annealed in 54 s, f = 362.724. Structure annealed in 55 s, f = 408.133. Structure annealed in 54 s, f = 273.317. Structure annealed in 54 s, f = 398.277. Structure annealed in 54 s, f = 294.172. Structure annealed in 54 s, f = 361.139. Structure annealed in 55 s, f = 368.513. Structure annealed in 55 s, f = 311.369. Structure annealed in 54 s, f = 269.145. Structure annealed in 55 s, f = 395.918. Structure annealed in 54 s, f = 393.660. Structure annealed in 54 s, f = 308.070. Structure annealed in 55 s, f = 401.098. Structure annealed in 54 s, f = 303.393. Structure annealed in 54 s, f = 256.522. Structure annealed in 54 s, f = 313.711. Structure annealed in 55 s, f = 272.764. Structure annealed in 54 s, f = 293.238. Structure annealed in 54 s, f = 298.866. Structure annealed in 54 s, f = 260.818. Structure annealed in 55 s, f = 391.938. Structure annealed in 54 s, f = 284.277. Structure annealed in 54 s, f = 247.805. Structure annealed in 55 s, f = 313.271. 100 structures finished in 280 s (2 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 1 184.95 33 130.0 2.67 77 60.3 0.77 63 1214.9158.36 2 197.12 40 129.8 2.59 86 61.7 0.61 69 1302.4131.37 3 199.15 31 126.6 2.49 102 69.3 0.75 78 1482.8148.63 4 207.89 36 129.5 2.57 110 72.0 0.79 62 1302.7103.70 5 207.93 36 138.1 2.50 102 69.5 0.66 67 1304.5129.41 6 215.50 44 138.9 3.02 110 71.7 0.63 70 1269.3125.82 7 219.16 43 140.6 3.44 149 86.8 0.68 84 1543.8 74.00 8 233.19 53 166.3 2.70 122 80.8 1.08 75 1315.7 86.19 9 240.56 51 155.4 2.37 121 80.8 0.75 71 1538.5107.00 10 240.63 39 138.0 2.83 166 94.8 0.72 74 1626.0103.49 11 247.81 50 150.2 2.68 120 78.2 0.87 74 1547.8125.92 12 250.99 47 150.3 2.72 147 90.4 0.89 68 1520.5106.71 13 253.20 44 149.1 2.42 166 93.7 0.87 81 1675.8 77.55 14 256.52 44 170.6 2.45 153 99.1 0.92 81 1532.8127.42 15 256.58 54 161.6 2.63 191 103.7 0.78 70 1373.4134.41 16 260.82 51 154.0 2.73 127 82.6 0.91 76 1668.2122.00 17 262.67 51 163.4 2.40 176 101.9 0.70 72 1432.4138.27 18 263.37 60 164.6 2.63 159 95.3 1.17 68 1441.0125.42 19 263.72 41 155.1 2.73 190 108.3 0.87 72 1607.2145.62 20 265.32 51 166.5 2.17 168 101.9 0.76 82 1710.3100.78 Ave 236.35 45 148.9 2.64 137 85.1 0.81 73 1470.5118.60 +/- 25.51 8 13.8 0.26 33 14.2 0.14 6 146.6 22.52 Min 184.95 31 126.6 2.17 77 60.3 0.61 62 1214.9 74.00 Max 265.32 60 170.6 3.44 191 108.3 1.17 84 1710.3158.36 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, 1521 upper limits, 5682 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 946 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, 946 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2559 peaks, 850 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3710 peaks set. - candid:loadlists: peaks select none 0 of 3710 peaks, 0 of 3710 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3710 peaks deleted. - candid:loadlists: peaks select "! *, *" 3710 of 3710 peaks, 3710 of 3710 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 : 61 with one assignment possibility : 131 with multiple assignment possibilities : 855 with given assignment possibilities : 0 with unique volume contribution : 564 with multiple volume contributions : 422 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 229 with assignment : 922 with unique assignment : 612 with multiple assignment : 310 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 : 819 Atoms with eliminated volume contribution > 2.5: HE21 GLN 8 3.0 HN PHE 9 4.0 HN MET 10 3.8 HN LYS+ 17 3.0 HN LEU 22 3.0 QB ASN 29 3.0 HN GLU- 30 3.1 HN PHE 32 6.0 HD2 PRO 33 2.5 HN ALA 34 3.0 HN PHE 36 3.0 HN LEU 42 3.0 HN LEU 43 3.0 HN ASP- 44 6.0 HN SER 46 4.0 HN SER 49 6.0 HE1 TRP 50 4.0 HN MET 54 2.9 HN LYS+ 60 3.0 HN LEU 63 4.1 HN THR 64 3.1 HA THR 64 4.8 HN GLY 66 3.0 HN TRP 67 3.0 HN PHE 70 4.8 HN ASP- 73 3.0 HN ASN 74 3.1 HB2 ASN 75 2.6 HN GLU- 77 4.0 HA ASP- 78 2.7 HN LYS+ 80 3.0 HN TYR 81 5.0 HA TYR 81 4.2 HE22 GLN 83 3.0 HN TYR 86 3.0 HN ASP- 87 7.0 HN ASP- 89 5.0 HE ARG+ 90 4.2 HN PHE 92 5.0 HN TYR 93 3.0 HN TYR 97 2.9 HN MET 101 3.0 Peaks: selected : 2559 with diagonal assignment : 366 without assignment possibility : 121 with one assignment possibility : 224 with multiple assignment possibilities : 1848 with given assignment possibilities : 0 with unique volume contribution : 1418 with multiple volume contributions : 654 eliminated by violation filter : 0 Peaks: selected : 2559 without assignment : 266 with assignment : 2293 with unique assignment : 1631 with multiple assignment : 662 with reference assignment : 850 with identical reference assignment : 682 with compatible reference assignment : 165 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1443 Atoms with eliminated volume contribution > 2.5: HA PRO 12 3.1 HN LYS+ 17 4.0 HN LEU 22 3.0 QD1 LEU 22 4.0 QD1 ILE 24 3.0 HD22 ASN 29 3.0 HN PHE 32 4.7 HE3 LYS+ 56 5.5 HA THR 64 4.8 HN PHE 70 3.3 QG1 VAL 71 3.0 QG2 VAL 71 3.6 HN ASN 74 2.9 HN TYR 81 3.0 HE22 GLN 83 4.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 3.0 HE ARG+ 90 4.7 QG2 THR 91 5.0 QG2 ILE 95 4.0 QD1 ILE 96 6.0 - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1601 of 5072 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.88E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2559 of 3710 peaks, 3471 of 5072 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.99E+06 set for 1953 atoms. - candid: peaks unassign ** Assignment of 5072 peaks deleted. - candid: peaks select ** 3710 of 3710 peaks, 3710 of 3710 assignments selected. - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1467 of 4756 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.37E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 737 upper limits added, 0/94 at lower/upper bound, average 4.86 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 737 upper limits, 1044 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 37 5.0% 4.00-4.99 A: 370 50.2% 5.00-5.99 A: 326 44.2% 6.00- A: 0 0.0% All: 737 100.0% - candid: peaks select " ** list=2" 2559 of 3710 peaks, 3289 of 4756 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.53E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1768 upper limits added, 19/18 at lower/upper bound, average 3.83 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1768 upper limits, 2397 assignments. - candid: caltab Distance constraints: -2.99 A: 165 9.3% 3.00-3.99 A: 873 49.4% 4.00-4.99 A: 694 39.3% 5.00-5.99 A: 36 2.0% 6.00- A: 0 0.0% All: 1768 100.0% - candid: distance delete 2397 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 737 upper limits, 1044 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1768 upper limits, 2397 assignments. - candid: distance unique 539 duplicate distance constraints deleted. - candid: distance multiple 606 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1360 upper limits, 2148 assignments. - candid: caltab Distance constraints: -2.99 A: 61 4.5% 3.00-3.99 A: 466 34.3% 4.00-4.99 A: 572 42.1% 5.00-5.99 A: 261 19.2% 6.00- A: 0 0.0% All: 1360 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, 1360 upper limits, 2148 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 38 s, f = 282.091. Structure annealed in 38 s, f = 300.164. Structure annealed in 39 s, f = 248.205. Structure annealed in 38 s, f = 256.385. Structure annealed in 38 s, f = 261.792. Structure annealed in 38 s, f = 288.854. Structure annealed in 39 s, f = 266.427. Structure annealed in 39 s, f = 290.336. Structure annealed in 39 s, f = 276.090. Structure annealed in 38 s, f = 286.873. Structure annealed in 38 s, f = 289.581. Structure annealed in 39 s, f = 327.385. Structure annealed in 38 s, f = 327.086. Structure annealed in 38 s, f = 273.584. Structure annealed in 39 s, f = 305.311. Structure annealed in 38 s, f = 286.361. Structure annealed in 39 s, f = 287.248. Structure annealed in 38 s, f = 254.076. Structure annealed in 38 s, f = 273.274. Structure annealed in 39 s, f = 405.510. Structure annealed in 38 s, f = 268.083. Structure annealed in 38 s, f = 303.158. Structure annealed in 39 s, f = 318.450. Structure annealed in 39 s, f = 307.288. Structure annealed in 39 s, f = 447.664. Structure annealed in 38 s, f = 271.459. Structure annealed in 38 s, f = 303.747. Structure annealed in 38 s, f = 302.589. Structure annealed in 38 s, f = 299.920. Structure annealed in 38 s, f = 282.602. Structure annealed in 38 s, f = 259.285. Structure annealed in 39 s, f = 332.248. Structure annealed in 39 s, f = 519.289. Structure annealed in 38 s, f = 258.244. Structure annealed in 39 s, f = 272.192. Structure annealed in 39 s, f = 468.643. Structure annealed in 39 s, f = 297.874. Structure annealed in 38 s, f = 337.360. Structure annealed in 38 s, f = 296.938. Structure annealed in 38 s, f = 276.971. Structure annealed in 38 s, f = 255.324. Structure annealed in 39 s, f = 469.103. Structure annealed in 38 s, f = 260.037. Structure annealed in 39 s, f = 389.758. Structure annealed in 38 s, f = 257.357. Structure annealed in 39 s, f = 524.286. Structure annealed in 38 s, f = 340.590. Structure annealed in 38 s, f = 280.051. Structure annealed in 38 s, f = 254.957. Structure annealed in 39 s, f = 306.531. Structure annealed in 38 s, f = 248.113. Structure annealed in 39 s, f = 292.195. Structure annealed in 38 s, f = 304.811. Structure annealed in 38 s, f = 271.719. Structure annealed in 39 s, f = 298.406. Structure annealed in 38 s, f = 384.071. Structure annealed in 38 s, f = 292.820. Structure annealed in 38 s, f = 283.689. Structure annealed in 39 s, f = 264.400. Structure annealed in 38 s, f = 262.588. Structure annealed in 37 s, f = 278.578. Structure annealed in 38 s, f = 268.143. Structure annealed in 39 s, f = 396.460. Structure annealed in 38 s, f = 293.087. Structure annealed in 39 s, f = 358.498. Structure annealed in 39 s, f = 412.651. Structure annealed in 39 s, f = 450.177. Structure annealed in 39 s, f = 572.568. Structure annealed in 39 s, f = 361.221. Structure annealed in 39 s, f = 377.599. Structure annealed in 39 s, f = 348.673. Structure annealed in 38 s, f = 256.815. Structure annealed in 38 s, f = 252.148. Structure annealed in 38 s, f = 265.852. Structure annealed in 38 s, f = 263.872. Structure annealed in 38 s, f = 258.817. Structure annealed in 39 s, f = 535.406. Structure annealed in 38 s, f = 284.505. Structure annealed in 38 s, f = 238.859. Structure annealed in 38 s, f = 262.623. Structure annealed in 38 s, f = 262.421. Structure annealed in 38 s, f = 273.054. Structure annealed in 39 s, f = 396.140. Structure annealed in 38 s, f = 296.256. Structure annealed in 38 s, f = 382.346. Structure annealed in 39 s, f = 298.335. Structure annealed in 38 s, f = 268.974. Structure annealed in 38 s, f = 298.990. Structure annealed in 38 s, f = 287.277. Structure annealed in 38 s, f = 270.323. Structure annealed in 38 s, f = 279.315. Structure annealed in 38 s, f = 286.234. Structure annealed in 38 s, f = 249.435. Structure annealed in 38 s, f = 278.606. Structure annealed in 39 s, f = 261.877. Structure annealed in 38 s, f = 283.140. Structure annealed in 39 s, f = 314.520. Structure annealed in 38 s, f = 305.485. Structure annealed in 39 s, f = 274.667. Structure annealed in 39 s, f = 269.631. 100 structures finished in 201 s (2 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 1 238.86 99 156.0 2.67 94 64.3 0.66 69 1380.3151.86 2 248.11 102 163.8 2.64 119 75.5 0.71 64 1302.5111.26 3 248.20 92 158.4 3.26 105 69.5 0.66 65 1393.1133.18 4 249.44 91 159.2 2.63 121 78.2 0.74 71 1385.8112.20 5 252.15 101 161.9 2.85 113 74.4 0.72 67 1295.4136.29 6 254.08 99 164.8 2.50 121 74.8 0.81 71 1360.0109.29 7 254.96 97 169.2 2.68 112 73.6 0.67 75 1414.4114.15 8 255.32 105 165.3 2.80 111 73.1 0.80 64 1382.7114.14 9 256.39 110 169.1 2.66 120 73.8 0.65 67 1375.7111.74 10 256.81 104 161.2 3.07 111 73.9 0.67 66 1321.9135.67 11 257.36 101 168.4 2.48 145 85.6 0.77 69 1399.6112.41 12 258.24 95 158.9 2.42 130 79.7 0.80 70 1424.4149.84 13 258.82 113 172.2 2.70 97 70.5 0.75 70 1315.7111.22 14 259.29 94 164.5 3.31 113 71.8 0.68 64 1323.6126.26 15 260.04 106 168.5 2.91 124 71.3 0.71 62 1245.6152.77 16 261.79 94 162.1 2.95 115 70.8 0.77 75 1563.3156.39 17 261.88 101 168.6 2.85 138 80.8 0.73 69 1419.5111.84 18 262.42 106 161.9 2.54 122 74.7 0.61 71 1492.8152.19 19 262.59 95 166.5 3.15 122 78.0 0.67 69 1382.9145.15 20 262.62 101 164.8 2.80 129 82.3 0.75 61 1300.5135.44 Ave 255.97 100 164.3 2.79 118 74.8 0.72 68 1374.0129.17 +/- 6.00 6 4.2 0.25 12 4.8 0.06 4 70.6 17.10 Min 238.86 91 156.0 2.42 94 64.3 0.61 61 1245.6109.29 Max 262.62 113 172.2 3.31 145 85.6 0.81 75 1563.3156.39 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, 1360 upper limits, 2148 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 946 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, 946 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2559 peaks, 850 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3710 peaks set. - candid:loadlists: peaks select none 0 of 3710 peaks, 0 of 3710 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3710 peaks deleted. - candid:loadlists: peaks select "! *, *" 3710 of 3710 peaks, 3710 of 3710 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 : 61 with one assignment possibility : 131 with multiple assignment possibilities : 855 with given assignment possibilities : 0 with unique volume contribution : 642 with multiple volume contributions : 344 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 229 with assignment : 922 with unique assignment : 674 with multiple assignment : 248 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 : 819 Atoms with eliminated volume contribution > 2.5: HE21 GLN 8 3.0 HN PHE 9 3.0 HN MET 10 4.6 HN ILE 14 3.0 HN LYS+ 17 3.0 HN SER 21 3.0 HN LEU 22 3.0 QB ASN 29 3.0 HN GLU- 30 2.8 HN PHE 32 6.0 HN ALA 34 3.0 HN PHE 36 4.0 HN LEU 42 3.0 HN LEU 43 3.0 HN ASP- 44 6.0 HN SER 46 4.0 HN SER 49 5.9 HA TRP 50 2.8 HE1 TRP 50 4.0 HN MET 54 2.7 HN LYS+ 60 3.0 HN LEU 63 3.7 HN THR 64 3.2 HA THR 64 4.2 HN GLY 66 3.0 HN TRP 67 3.0 HN PHE 70 4.0 HN ASP- 73 3.0 HN ASN 74 2.7 HN GLU- 77 4.0 HA GLU- 77 2.8 HA ASP- 78 2.8 HN LYS+ 80 3.0 HN TYR 81 6.0 HA TYR 81 3.6 HE22 GLN 83 3.0 HN PHE 84 3.0 HN TYR 86 3.0 HN ASP- 87 6.1 HN ASP- 89 3.1 HE ARG+ 90 4.0 HN PHE 92 5.0 HN TYR 93 3.0 HN TYR 97 3.0 HN MET 101 3.0 Peaks: selected : 2559 with diagonal assignment : 366 without assignment possibility : 121 with one assignment possibility : 224 with multiple assignment possibilities : 1848 with given assignment possibilities : 0 with unique volume contribution : 1534 with multiple volume contributions : 538 eliminated by violation filter : 0 Peaks: selected : 2559 without assignment : 273 with assignment : 2286 with unique assignment : 1739 with multiple assignment : 547 with reference assignment : 850 with identical reference assignment : 688 with compatible reference assignment : 159 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1436 Atoms with eliminated volume contribution > 2.5: HA PRO 12 3.4 HN LYS+ 17 4.0 HN LEU 22 3.0 QD1 LEU 22 3.0 QD1 ILE 24 3.0 HD22 ASN 29 3.0 HN PHE 32 5.2 QG2 VAL 52 3.0 QE MET 54 3.0 HG3 LYS+ 56 2.6 HE3 LYS+ 56 4.1 HA THR 64 4.0 QG2 VAL 65 2.9 HD22 ASN 69 2.8 HN PHE 70 3.4 QG1 VAL 71 3.0 QG2 VAL 71 3.8 HN ASN 74 3.9 HN TYR 81 3.0 QD1 LEU 82 2.8 HE22 GLN 83 4.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 3.0 HE ARG+ 90 4.6 QG2 THR 91 5.0 QG2 ILE 95 4.0 QD1 ILE 96 6.0 - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1465 of 4681 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.38E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2559 of 3710 peaks, 3216 of 4681 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.64E+06 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4681 peaks deleted. - candid: peaks select ** 3710 of 3710 peaks, 3710 of 3710 assignments selected. - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1370 of 4451 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.50E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 721 upper limits added, 0/1 at lower/upper bound, average 4.52 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 721 upper limits, 931 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 107 14.8% 4.00-4.99 A: 478 66.3% 5.00-5.99 A: 131 18.2% 6.00- A: 0 0.0% All: 721 100.0% - candid: peaks select " ** list=2" 2559 of 3710 peaks, 3081 of 4451 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.42E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1696 upper limits added, 40/8 at lower/upper bound, average 3.54 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1696 upper limits, 2117 assignments. - candid: caltab Distance constraints: -2.99 A: 302 17.8% 3.00-3.99 A: 1029 60.7% 4.00-4.99 A: 347 20.5% 5.00-5.99 A: 18 1.1% 6.00- A: 0 0.0% All: 1696 100.0% - candid: distance delete 2117 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 721 upper limits, 931 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1696 upper limits, 2117 assignments. - candid: distance unique 560 duplicate distance constraints deleted. - candid: distance multiple 522 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1335 upper limits, 1850 assignments. - candid: caltab Distance constraints: -2.99 A: 132 9.9% 3.00-3.99 A: 609 45.6% 4.00-4.99 A: 483 36.2% 5.00-5.99 A: 111 8.3% 6.00- A: 0 0.0% All: 1335 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, 1335 upper limits, 1850 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 = 195.095. Structure annealed in 36 s, f = 177.757. Structure annealed in 37 s, f = 182.181. Structure annealed in 36 s, f = 178.238. Structure annealed in 36 s, f = 236.070. Structure annealed in 36 s, f = 201.664. Structure annealed in 36 s, f = 191.743. Structure annealed in 36 s, f = 158.919. Structure annealed in 36 s, f = 174.278. Structure annealed in 36 s, f = 182.799. Structure annealed in 36 s, f = 161.940. Structure annealed in 37 s, f = 235.128. Structure annealed in 36 s, f = 201.312. Structure annealed in 37 s, f = 208.434. Structure annealed in 36 s, f = 200.297. Structure annealed in 36 s, f = 171.989. Structure annealed in 36 s, f = 173.456. Structure annealed in 36 s, f = 157.900. Structure annealed in 36 s, f = 177.422. Structure annealed in 36 s, f = 202.133. Structure annealed in 35 s, f = 181.608. Structure annealed in 37 s, f = 215.318. Structure annealed in 37 s, f = 227.847. Structure annealed in 37 s, f = 179.144. Structure annealed in 36 s, f = 193.520. Structure annealed in 36 s, f = 176.136. Structure annealed in 36 s, f = 163.510. Structure annealed in 36 s, f = 208.269. Structure annealed in 36 s, f = 191.904. Structure annealed in 36 s, f = 226.609. Structure annealed in 37 s, f = 205.036. Structure annealed in 37 s, f = 465.139. Structure annealed in 36 s, f = 195.119. Structure annealed in 37 s, f = 171.983. Structure annealed in 36 s, f = 172.610. Structure annealed in 36 s, f = 157.809. Structure annealed in 37 s, f = 275.220. Structure annealed in 36 s, f = 199.720. Structure annealed in 36 s, f = 178.146. Structure annealed in 36 s, f = 216.303. Structure annealed in 36 s, f = 192.786. Structure annealed in 36 s, f = 214.218. Structure annealed in 37 s, f = 380.209. Structure annealed in 37 s, f = 264.429. Structure annealed in 37 s, f = 204.657. Structure annealed in 37 s, f = 228.525. Structure annealed in 36 s, f = 213.501. Structure annealed in 36 s, f = 184.466. Structure annealed in 37 s, f = 198.449. Structure annealed in 36 s, f = 160.161. Structure annealed in 37 s, f = 211.122. Structure annealed in 36 s, f = 186.287. Structure annealed in 36 s, f = 175.780. Structure annealed in 37 s, f = 189.109. Structure annealed in 36 s, f = 209.208. Structure annealed in 37 s, f = 496.987. Structure annealed in 36 s, f = 156.902. Structure annealed in 37 s, f = 212.533. Structure annealed in 36 s, f = 175.006. Structure annealed in 37 s, f = 189.673. Structure annealed in 36 s, f = 205.585. Structure annealed in 36 s, f = 210.999. Structure annealed in 37 s, f = 188.660. Structure annealed in 37 s, f = 187.719. Structure annealed in 37 s, f = 188.831. Structure annealed in 37 s, f = 172.866. Structure annealed in 36 s, f = 185.207. Structure annealed in 36 s, f = 175.984. Structure annealed in 36 s, f = 198.546. Structure annealed in 36 s, f = 193.993. Structure annealed in 36 s, f = 198.650. Structure annealed in 36 s, f = 198.057. Structure annealed in 36 s, f = 175.856. Structure annealed in 36 s, f = 212.179. Structure annealed in 36 s, f = 173.671. Structure annealed in 36 s, f = 164.731. Structure annealed in 36 s, f = 202.649. Structure annealed in 37 s, f = 514.886. Structure annealed in 36 s, f = 184.479. Structure annealed in 37 s, f = 267.387. Structure annealed in 35 s, f = 182.141. Structure annealed in 35 s, f = 210.463. Structure annealed in 37 s, f = 190.422. Structure annealed in 36 s, f = 261.188. Structure annealed in 36 s, f = 175.611. Structure annealed in 36 s, f = 152.838. Structure annealed in 36 s, f = 174.052. Structure annealed in 36 s, f = 187.014. Structure annealed in 36 s, f = 178.234. Structure annealed in 37 s, f = 205.626. Structure annealed in 36 s, f = 197.488. Structure annealed in 37 s, f = 178.794. Structure annealed in 36 s, f = 154.123. Structure annealed in 36 s, f = 162.013. Structure annealed in 36 s, f = 186.871. Structure annealed in 36 s, f = 188.854. Structure annealed in 36 s, f = 214.040. Structure annealed in 36 s, f = 189.964. Structure annealed in 36 s, f = 181.877. Structure annealed in 36 s, f = 187.627. 100 structures finished in 191 s (1 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 1 152.84 165 134.0 2.73 71 53.1 0.63 52 1020.2135.49 2 154.12 198 145.4 1.39 76 56.1 0.69 60 1012.9150.77 3 156.90 202 148.6 2.16 84 57.7 0.62 57 1003.2 87.42 4 157.81 190 140.8 1.68 67 49.5 0.72 67 1140.4120.49 5 157.90 177 145.9 2.40 70 55.1 0.79 60 971.1 75.53 6 158.92 193 149.2 2.57 76 58.4 0.75 55 960.9 74.97 7 160.16 205 149.5 1.73 89 61.2 1.02 58 1001.2107.86 8 161.94 183 147.3 2.04 92 59.1 0.66 61 1029.8 88.66 9 162.01 187 145.8 1.91 79 60.0 1.01 63 1043.7 98.18 10 163.51 211 150.2 2.75 75 52.8 0.68 63 1047.4130.17 11 164.73 205 152.9 2.18 76 56.8 0.61 57 1048.0 87.90 12 171.98 197 150.4 2.42 85 56.0 0.74 65 1199.4113.34 13 171.99 204 153.3 2.60 88 60.8 0.90 59 994.7 76.85 14 172.61 209 155.7 1.61 88 61.0 0.72 61 1151.3101.55 15 172.87 210 158.3 2.65 85 59.0 0.74 54 941.0 74.08 16 173.46 198 150.0 1.62 80 55.8 0.84 65 1157.2120.16 17 173.67 207 158.3 2.58 78 59.8 0.78 56 1026.2 75.73 18 174.05 192 147.3 2.72 74 55.3 0.70 60 1153.7134.53 19 174.28 187 151.7 2.44 103 64.5 0.67 56 1057.0 78.58 20 175.01 205 156.2 1.47 86 59.4 0.72 65 1173.6125.51 Ave 165.54 196 149.5 2.18 81 57.6 0.75 60 1056.6102.89 +/- 7.55 12 5.7 0.45 8 3.4 0.11 4 75.6 23.88 Min 152.84 165 134.0 1.39 67 49.5 0.61 52 941.0 74.08 Max 175.01 211 158.3 2.75 103 64.5 1.02 67 1199.4150.77 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, 1335 upper limits, 1850 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 946 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, 946 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2559 peaks, 850 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3710 peaks set. - candid:loadlists: peaks select none 0 of 3710 peaks, 0 of 3710 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3710 peaks deleted. - candid:loadlists: peaks select "! *, *" 3710 of 3710 peaks, 3710 of 3710 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 : 61 with one assignment possibility : 131 with multiple assignment possibilities : 855 with given assignment possibilities : 0 with unique volume contribution : 710 with multiple volume contributions : 276 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 223 with assignment : 928 with unique assignment : 730 with multiple assignment : 198 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 : 825 Atoms with eliminated volume contribution > 2.5: HE21 GLN 8 3.0 HN MET 10 3.4 HN ILE 14 3.0 HN LYS+ 17 3.0 HN SER 21 3.0 QB ASN 29 3.1 HN GLU- 30 3.7 HN PHE 32 6.0 HN ALA 34 3.0 HN PHE 36 3.0 HN LEU 43 3.0 HN ASP- 44 6.0 HN SER 46 4.0 HN SER 49 5.9 HA TRP 50 3.2 HE1 TRP 50 4.0 HN MET 54 2.8 HN LYS+ 60 3.0 HN LEU 63 3.7 HN THR 64 3.2 HA THR 64 3.7 HN GLY 66 2.9 HN PHE 70 4.7 HN ASP- 73 3.0 HN ASN 74 3.1 HN GLU- 77 4.0 HA GLU- 77 2.8 HA ASP- 78 2.8 HN LYS+ 80 3.0 HN TYR 81 6.0 HA TYR 81 3.7 HE22 GLN 83 3.0 HN TYR 86 3.0 HN ASP- 87 6.0 HE ARG+ 90 4.3 HN PHE 92 5.0 HN TYR 93 3.0 HN TYR 97 3.0 HN MET 101 3.9 Peaks: selected : 2559 with diagonal assignment : 366 without assignment possibility : 121 with one assignment possibility : 224 with multiple assignment possibilities : 1848 with given assignment possibilities : 0 with unique volume contribution : 1620 with multiple volume contributions : 452 eliminated by violation filter : 0 Peaks: selected : 2559 without assignment : 270 with assignment : 2289 with unique assignment : 1818 with multiple assignment : 471 with reference assignment : 850 with identical reference assignment : 692 with compatible reference assignment : 155 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1439 Atoms with eliminated volume contribution > 2.5: HA PRO 12 3.1 HN LYS+ 17 4.0 HN LEU 22 2.9 QD1 LEU 22 3.0 QD1 ILE 24 3.0 HD22 ASN 29 3.0 HN PHE 32 5.4 QG1 VAL 40 3.0 QG2 VAL 52 3.0 QE MET 54 3.0 HE3 LYS+ 56 3.4 QG1 VAL 61 3.2 HA THR 64 3.9 HD22 ASN 69 2.6 HN PHE 70 3.6 QG1 VAL 71 3.0 QG2 VAL 71 3.0 HN ASN 74 2.9 HN TYR 81 3.0 HE22 GLN 83 4.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 4.0 HE ARG+ 90 4.4 QG2 THR 91 5.0 QG2 ILE 95 4.0 QD1 ILE 96 6.0 - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1396 of 4485 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.36E+08 set for 1953 atoms. - candid: peaks select " ** list=2" 2559 of 3710 peaks, 3089 of 4485 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.78E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4485 peaks deleted. - candid: peaks select ** 3710 of 3710 peaks, 3710 of 3710 assignments selected. - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1322 of 4307 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.70E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 713 upper limits added, 0/12 at lower/upper bound, average 4.61 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 713 upper limits, 875 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 76 10.7% 4.00-4.99 A: 456 64.0% 5.00-5.99 A: 177 24.8% 6.00- A: 0 0.0% All: 713 100.0% - candid: peaks select " ** list=2" 2559 of 3710 peaks, 2985 of 4307 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.53E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1718 upper limits added, 26/17 at lower/upper bound, average 3.71 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1718 upper limits, 2043 assignments. - candid: caltab Distance constraints: -2.99 A: 206 12.0% 3.00-3.99 A: 966 56.2% 4.00-4.99 A: 520 30.3% 5.00-5.99 A: 26 1.5% 6.00- A: 0 0.0% All: 1718 100.0% - candid: distance delete 2043 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 713 upper limits, 875 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1718 upper limits, 2043 assignments. - candid: distance unique 573 duplicate distance constraints deleted. - candid: distance multiple 571 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1287 upper limits, 1660 assignments. - candid: caltab Distance constraints: -2.99 A: 80 6.2% 3.00-3.99 A: 528 41.0% 4.00-4.99 A: 534 41.5% 5.00-5.99 A: 145 11.3% 6.00- A: 0 0.0% All: 1287 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, 1287 upper limits, 1660 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 34 s, f = 128.752. Structure annealed in 35 s, f = 230.131. Structure annealed in 35 s, f = 116.907. Structure annealed in 35 s, f = 139.330. Structure annealed in 35 s, f = 129.025. Structure annealed in 36 s, f = 429.248. Structure annealed in 35 s, f = 127.266. Structure annealed in 35 s, f = 150.025. Structure annealed in 35 s, f = 146.754. Structure annealed in 34 s, f = 121.767. Structure annealed in 34 s, f = 179.379. Structure annealed in 35 s, f = 123.114. Structure annealed in 35 s, f = 143.874. Structure annealed in 35 s, f = 134.772. Structure annealed in 34 s, f = 114.803. Structure annealed in 36 s, f = 456.598. Structure annealed in 35 s, f = 141.101. Structure annealed in 35 s, f = 146.037. Structure annealed in 34 s, f = 177.491. Structure annealed in 34 s, f = 131.474. Structure annealed in 34 s, f = 120.666. Structure annealed in 34 s, f = 162.426. Structure annealed in 35 s, f = 165.877. Structure annealed in 35 s, f = 166.038. Structure annealed in 35 s, f = 122.792. Structure annealed in 34 s, f = 145.876. Structure annealed in 35 s, f = 161.569. Structure annealed in 34 s, f = 130.456. Structure annealed in 35 s, f = 148.665. Structure annealed in 35 s, f = 140.922. Structure annealed in 35 s, f = 141.639. Structure annealed in 35 s, f = 149.114. Structure annealed in 35 s, f = 154.689. Structure annealed in 35 s, f = 123.888. Structure annealed in 34 s, f = 119.873. Structure annealed in 35 s, f = 153.403. Structure annealed in 35 s, f = 129.320. Structure annealed in 34 s, f = 145.901. Structure annealed in 34 s, f = 142.419. Structure annealed in 34 s, f = 127.196. Structure annealed in 34 s, f = 160.665. Structure annealed in 34 s, f = 153.999. Structure annealed in 34 s, f = 122.739. Structure annealed in 35 s, f = 132.465. Structure annealed in 35 s, f = 145.731. Structure annealed in 35 s, f = 143.826. Structure annealed in 34 s, f = 126.178. Structure annealed in 35 s, f = 136.931. Structure annealed in 35 s, f = 143.480. Structure annealed in 35 s, f = 170.979. Structure annealed in 35 s, f = 165.589. Structure annealed in 35 s, f = 144.673. Structure annealed in 35 s, f = 137.409. Structure annealed in 35 s, f = 149.899. Structure annealed in 35 s, f = 160.450. Structure annealed in 34 s, f = 147.792. Structure annealed in 35 s, f = 152.590. Structure annealed in 35 s, f = 152.373. Structure annealed in 35 s, f = 181.219. Structure annealed in 35 s, f = 166.141. Structure annealed in 34 s, f = 114.744. Structure annealed in 34 s, f = 142.577. Structure annealed in 35 s, f = 153.074. Structure annealed in 36 s, f = 262.931. Structure annealed in 34 s, f = 119.041. Structure annealed in 35 s, f = 136.338. Structure annealed in 34 s, f = 114.560. Structure annealed in 35 s, f = 145.285. Structure annealed in 34 s, f = 123.362. Structure annealed in 35 s, f = 149.288. Structure annealed in 35 s, f = 146.819. Structure annealed in 35 s, f = 178.593. Structure annealed in 35 s, f = 129.654. Structure annealed in 35 s, f = 128.934. Structure annealed in 35 s, f = 121.162. Structure annealed in 34 s, f = 132.378. Structure annealed in 35 s, f = 193.867. Structure annealed in 34 s, f = 127.605. Structure annealed in 34 s, f = 153.889. Structure annealed in 35 s, f = 158.921. Structure annealed in 34 s, f = 154.013. Structure annealed in 34 s, f = 127.668. Structure annealed in 35 s, f = 140.008. Structure annealed in 35 s, f = 126.907. Structure annealed in 35 s, f = 167.705. Structure annealed in 35 s, f = 137.198. Structure annealed in 35 s, f = 140.817. Structure annealed in 34 s, f = 129.950. Structure annealed in 35 s, f = 140.659. Structure annealed in 35 s, f = 164.239. Structure annealed in 35 s, f = 143.565. Structure annealed in 35 s, f = 176.291. Structure annealed in 35 s, f = 146.161. Structure annealed in 35 s, f = 141.393. Structure annealed in 35 s, f = 147.284. Structure annealed in 34 s, f = 152.462. Structure annealed in 34 s, f = 128.424. Structure annealed in 34 s, f = 118.586. Structure annealed in 35 s, f = 161.654. Structure annealed in 35 s, f = 160.853. 100 structures finished in 181 s (1 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 1 114.56 264 106.1 1.40 49 40.6 0.75 50 933.2125.72 2 114.74 265 105.8 1.35 49 42.5 0.58 44 897.1139.35 3 114.80 255 105.6 1.84 44 45.0 0.90 60 952.9 84.41 4 116.91 268 106.4 1.35 50 40.3 0.67 53 973.2143.27 5 118.59 266 109.0 1.45 51 38.4 0.67 54 955.2138.04 6 119.04 268 106.0 1.34 64 43.7 0.58 52 1007.2140.83 7 119.87 268 106.9 1.48 54 38.6 0.71 48 933.7143.27 8 120.67 260 107.1 1.59 54 38.4 0.62 50 1047.1146.44 9 121.16 270 111.4 1.38 49 43.3 0.84 52 959.0121.15 10 121.77 267 106.5 1.50 52 42.3 1.00 61 1057.0112.43 11 122.74 265 110.7 1.52 62 42.6 0.51 52 1002.5141.99 12 122.79 268 110.9 1.55 59 43.0 0.63 48 962.2144.46 13 123.11 250 108.5 1.51 53 40.8 0.61 49 967.5141.05 14 123.36 279 112.2 1.30 62 40.8 0.68 55 1015.3144.81 15 123.89 273 111.7 1.37 56 46.4 0.50 53 1020.1148.38 16 126.18 272 118.9 1.51 61 44.4 0.57 42 857.7144.18 17 126.91 280 115.4 1.41 68 47.9 0.76 59 1013.6139.49 18 127.20 278 112.2 1.46 74 52.8 0.99 53 942.5 93.83 19 127.25 267 111.9 1.22 61 46.2 0.72 52 1009.6143.75 20 127.61 268 112.7 1.40 66 48.7 0.81 56 1000.6123.35 Ave 121.66 268 109.8 1.45 57 43.3 0.71 52 975.4133.01 +/- 4.16 7 3.5 0.13 8 3.6 0.14 5 48.2 17.41 Min 114.56 250 105.6 1.22 44 38.4 0.50 42 857.7 84.41 Max 127.61 280 118.9 1.84 74 52.8 1.00 61 1057.0148.38 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, 1287 upper limits, 1660 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 946 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, 946 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2559 peaks, 850 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3710 peaks set. - candid:loadlists: peaks select none 0 of 3710 peaks, 0 of 3710 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3710 peaks deleted. - candid:loadlists: peaks select "! *, *" 3710 of 3710 peaks, 3710 of 3710 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 : 61 with one assignment possibility : 131 with multiple assignment possibilities : 855 with given assignment possibilities : 0 with unique volume contribution : 762 with multiple volume contributions : 224 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 224 with assignment : 927 with unique assignment : 766 with multiple assignment : 161 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 : 824 Atoms with eliminated volume contribution > 2.5: HE21 GLN 8 3.0 HN MET 10 3.4 HN ILE 14 2.9 HN LYS+ 17 3.0 HN SER 21 3.0 HN LEU 22 3.0 QB ASN 29 3.2 HN GLU- 30 2.7 HN PHE 32 6.0 HN ALA 34 2.9 HN PHE 36 2.9 HN LEU 43 3.0 HN ASP- 44 6.0 HN SER 46 4.0 HN SER 49 5.8 HA TRP 50 3.6 HE1 TRP 50 4.0 HN MET 54 2.8 HN LYS+ 60 3.0 HN LEU 63 3.7 HN THR 64 3.2 HA THR 64 4.3 HN GLY 66 2.9 HN PHE 70 4.6 HN ASP- 73 3.0 HN ASN 74 2.7 HN GLU- 77 4.0 HA GLU- 77 2.8 HA ASP- 78 2.7 HN LYS+ 80 3.0 HN TYR 81 5.9 HA TYR 81 3.7 HE22 GLN 83 2.9 HN TYR 86 3.0 HN ASP- 87 6.0 HN ASP- 89 3.1 HE ARG+ 90 4.3 HN PHE 92 5.0 HN TYR 93 3.0 HN TYR 97 3.0 HN MET 101 2.8 Peaks: selected : 2559 with diagonal assignment : 366 without assignment possibility : 121 with one assignment possibility : 224 with multiple assignment possibilities : 1848 with given assignment possibilities : 0 with unique volume contribution : 1703 with multiple volume contributions : 369 eliminated by violation filter : 0 Peaks: selected : 2559 without assignment : 267 with assignment : 2292 with unique assignment : 1894 with multiple assignment : 398 with reference assignment : 850 with identical reference assignment : 714 with compatible reference assignment : 133 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1442 Atoms with eliminated volume contribution > 2.5: HA PRO 12 3.1 HN LYS+ 17 3.0 HN LEU 22 2.9 QD1 LEU 22 3.0 QD1 ILE 24 3.0 HD22 ASN 29 3.0 HN PHE 32 5.4 QG2 ILE 38 3.0 QG1 VAL 40 3.0 HE3 LYS+ 56 4.0 QG1 VAL 61 2.7 HA THR 64 5.0 HD22 ASN 69 2.6 HN PHE 70 3.8 QG1 VAL 71 3.0 QG2 VAL 71 2.7 HN ASN 74 2.9 HN TYR 81 3.0 HE22 GLN 83 4.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 4.0 HE ARG+ 90 4.2 QG2 THR 91 4.0 QG2 ILE 95 4.0 QD1 ILE 96 6.0 - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1340 of 4333 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.28E+09 set for 1953 atoms. - candid: peaks select " ** list=2" 2559 of 3710 peaks, 2993 of 4333 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.36E+09 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4333 peaks deleted. - candid: peaks select ** 3710 of 3710 peaks, 3710 of 3710 assignments selected. - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1288 of 4191 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.51E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 708 upper limits added, 0/98 at lower/upper bound, average 4.87 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 708 upper limits, 836 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 35 4.9% 4.00-4.99 A: 342 48.3% 5.00-5.99 A: 325 45.9% 6.00- A: 0 0.0% All: 708 100.0% - candid: peaks select " ** list=2" 2559 of 3710 peaks, 2903 of 4191 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.54E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1735 upper limits added, 10/26 at lower/upper bound, average 4.11 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1735 upper limits, 1978 assignments. - candid: caltab Distance constraints: -2.99 A: 87 5.0% 3.00-3.99 A: 639 36.8% 4.00-4.99 A: 893 51.5% 5.00-5.99 A: 116 6.7% 6.00- A: 0 0.0% All: 1735 100.0% - candid: distance delete 1978 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 708 upper limits, 836 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1735 upper limits, 1978 assignments. - candid: distance unique 607 duplicate distance constraints deleted. - candid: distance multiple 657 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1179 upper limits, 1458 assignments. - candid: caltab Distance constraints: -2.99 A: 31 2.6% 3.00-3.99 A: 287 24.3% 4.00-4.99 A: 583 49.4% 5.00-5.99 A: 278 23.6% 6.00- A: 0 0.0% All: 1179 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, 1179 upper limits, 1458 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 = 101.341. Structure annealed in 32 s, f = 141.803. Structure annealed in 33 s, f = 118.335. Structure annealed in 33 s, f = 111.505. Structure annealed in 33 s, f = 116.112. Structure annealed in 33 s, f = 115.760. Structure annealed in 33 s, f = 105.284. Structure annealed in 33 s, f = 137.253. Structure annealed in 33 s, f = 115.157. Structure annealed in 33 s, f = 115.573. Structure annealed in 33 s, f = 126.531. Structure annealed in 33 s, f = 138.725. Structure annealed in 33 s, f = 109.765. Structure annealed in 33 s, f = 126.406. Structure annealed in 33 s, f = 117.988. Structure annealed in 33 s, f = 106.039. Structure annealed in 34 s, f = 148.005. Structure annealed in 33 s, f = 125.338. Structure annealed in 33 s, f = 146.350. Structure annealed in 33 s, f = 133.023. Structure annealed in 32 s, f = 128.174. Structure annealed in 33 s, f = 120.655. Structure annealed in 33 s, f = 139.701. Structure annealed in 34 s, f = 161.933. Structure annealed in 34 s, f = 126.063. Structure annealed in 35 s, f = 416.903. Structure annealed in 33 s, f = 114.387. Structure annealed in 33 s, f = 123.408. Structure annealed in 33 s, f = 114.969. Structure annealed in 33 s, f = 123.734. Structure annealed in 33 s, f = 134.799. Structure annealed in 33 s, f = 131.142. Structure annealed in 34 s, f = 422.167. Structure annealed in 33 s, f = 141.867. Structure annealed in 33 s, f = 131.286. Structure annealed in 33 s, f = 149.086. Structure annealed in 33 s, f = 124.924. Structure annealed in 33 s, f = 106.353. Structure annealed in 33 s, f = 119.592. Structure annealed in 33 s, f = 118.464. Structure annealed in 32 s, f = 131.193. Structure annealed in 33 s, f = 221.777. Structure annealed in 34 s, f = 231.518. Structure annealed in 33 s, f = 102.418. Structure annealed in 33 s, f = 137.115. Structure annealed in 33 s, f = 103.577. Structure annealed in 33 s, f = 112.968. Structure annealed in 33 s, f = 102.869. Structure annealed in 33 s, f = 116.339. Structure annealed in 33 s, f = 117.711. Structure annealed in 33 s, f = 132.903. Structure annealed in 33 s, f = 119.793. Structure annealed in 33 s, f = 111.378. Structure annealed in 33 s, f = 152.373. Structure annealed in 33 s, f = 135.766. Structure annealed in 33 s, f = 128.742. Structure annealed in 33 s, f = 123.883. Structure annealed in 33 s, f = 108.509. Structure annealed in 33 s, f = 119.450. Structure annealed in 33 s, f = 134.813. Structure annealed in 32 s, f = 146.305. Structure annealed in 33 s, f = 104.362. Structure annealed in 33 s, f = 104.707. Structure annealed in 33 s, f = 124.903. Structure annealed in 34 s, f = 130.686. Structure annealed in 33 s, f = 156.783. Structure annealed in 33 s, f = 114.742. Structure annealed in 33 s, f = 102.991. Structure annealed in 33 s, f = 106.977. Structure annealed in 34 s, f = 406.019. Structure annealed in 33 s, f = 108.469. Structure annealed in 34 s, f = 146.734. Structure annealed in 33 s, f = 98.6931. Structure annealed in 33 s, f = 150.165. Structure annealed in 33 s, f = 109.919. Structure annealed in 33 s, f = 115.975. Structure annealed in 33 s, f = 129.486. Structure annealed in 33 s, f = 110.840. Structure annealed in 33 s, f = 104.983. Structure annealed in 34 s, f = 229.600. Structure annealed in 32 s, f = 112.509. Structure annealed in 33 s, f = 106.607. Structure annealed in 32 s, f = 100.030. Structure annealed in 33 s, f = 98.9003. Structure annealed in 34 s, f = 365.926. Structure annealed in 33 s, f = 120.993. Structure annealed in 33 s, f = 129.957. Structure annealed in 33 s, f = 104.226. Structure annealed in 33 s, f = 117.182. Structure annealed in 33 s, f = 125.789. Structure annealed in 33 s, f = 149.935. Structure annealed in 32 s, f = 130.377. Structure annealed in 33 s, f = 114.875. Structure annealed in 33 s, f = 178.294. Structure annealed in 33 s, f = 122.862. Structure annealed in 33 s, f = 126.735. Structure annealed in 33 s, f = 103.938. Structure annealed in 33 s, f = 134.871. Structure annealed in 33 s, f = 108.304. Structure annealed in 33 s, f = 120.008. 100 structures finished in 176 s (1 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 98.69 157 69.4 2.32 38 31.5 0.54 50 884.0144.02 2 98.90 144 63.5 2.34 26 30.5 0.61 57 1013.8141.33 3 100.03 151 63.9 2.90 43 35.3 0.45 53 970.5142.09 4 101.34 157 68.2 2.52 38 34.7 0.67 48 920.3141.74 5 101.02 158 66.6 3.12 31 32.7 0.78 42 842.6143.08 6 102.87 155 65.9 2.79 39 31.7 0.62 56 978.7142.22 7 102.99 155 66.1 2.95 48 36.6 0.58 40 857.9142.46 8 103.58 156 66.8 2.20 39 35.7 0.64 50 969.3142.12 9 103.94 173 75.4 2.78 32 32.8 0.45 46 888.4143.94 10 104.23 162 70.5 2.31 39 35.7 0.53 57 1014.0142.81 11 104.36 157 70.6 2.53 42 38.3 0.74 44 863.1142.55 12 104.71 165 70.5 2.72 36 36.4 0.64 51 924.0143.33 13 104.98 165 71.8 2.80 43 37.5 0.74 50 942.1144.35 14 105.28 136 66.6 2.93 24 32.1 0.50 50 940.0141.19 15 106.04 149 67.4 2.64 41 35.0 0.53 55 998.4146.73 16 106.35 160 69.9 2.58 52 38.7 0.63 49 925.6142.41 17 106.61 165 67.9 2.71 37 33.9 0.62 59 1063.2147.16 18 106.98 153 69.7 2.46 50 38.4 0.51 45 889.8141.27 19 108.30 171 74.9 2.50 44 39.1 0.75 46 866.3146.75 20 108.47 172 74.3 2.36 39 36.9 0.59 59 947.3145.35 Ave 103.98 158 69.0 2.62 39 35.2 0.61 50 935.0143.35 +/- 2.79 9 3.3 0.24 7 2.6 0.09 5 58.8 1.82 Min 98.69 136 63.5 2.20 24 30.5 0.45 40 842.6141.19 Max 108.47 173 75.4 3.12 52 39.1 0.78 59 1063.2147.16 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, 1179 upper limits, 1458 assignments. - candid:loadlists: read prot at1g16640.prot unknown=warn Chemical shift list "at1g16640.prot" read, 946 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, 946 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 2559 peaks, 850 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3710 peaks set. - candid:loadlists: peaks select none 0 of 3710 peaks, 0 of 3710 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3710 peaks deleted. - candid:loadlists: peaks select "! *, *" 3710 of 3710 peaks, 3710 of 3710 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 : 61 with one assignment possibility : 131 with multiple assignment possibilities : 855 with given assignment possibilities : 0 with unique volume contribution : 971 with multiple volume contributions : 0 eliminated by violation filter : 15 Peaks: selected : 1151 without assignment : 247 with assignment : 904 with unique assignment : 904 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 : 801 Atoms with eliminated volume contribution > 2.5: HN PHE 9 4.3 HN MET 10 3.3 HB2 LYS+ 11 2.9 QE LYS+ 11 2.6 HA PRO 12 2.6 HN ILE 14 2.8 HN SER 15 3.0 HN LYS+ 17 3.0 HN LYS+ 20 2.8 HN SER 21 5.5 HN LEU 22 3.0 QB ASN 29 3.0 HN GLU- 30 2.7 HN PHE 32 5.6 HN ALA 34 2.9 HN LEU 43 2.8 HN ASP- 44 5.5 HN SER 46 3.0 HN SER 49 3.9 HE1 TRP 50 3.8 HA ARG+ 53 2.9 HN LYS+ 56 2.7 HN LYS+ 60 3.0 HN LEU 63 3.1 HN THR 64 3.0 HA THR 64 3.7 HN GLY 66 2.9 HN TRP 67 2.7 HN PHE 70 5.9 HN ASN 74 3.5 HB2 ASN 75 2.7 HN GLU- 77 3.9 HA GLU- 77 2.8 HN ASP- 78 2.5 HA ASP- 78 2.8 HN TYR 81 5.9 HA TYR 81 3.0 HE22 GLN 83 2.9 HN PHE 84 3.0 HN ASP- 87 4.9 HN ASP- 89 4.0 HE ARG+ 90 4.0 HN PHE 92 4.3 HN TYR 93 2.7 HN TYR 97 3.0 Peaks: selected : 2559 with diagonal assignment : 366 without assignment possibility : 121 with one assignment possibility : 224 with multiple assignment possibilities : 1848 with given assignment possibilities : 0 with unique volume contribution : 2065 with multiple volume contributions : 0 eliminated by violation filter : 7 Peaks: selected : 2559 without assignment : 292 with assignment : 2267 with unique assignment : 2267 with multiple assignment : 0 with reference assignment : 850 with identical reference assignment : 843 with compatible reference assignment : 0 with incompatible reference assignment : 7 with additional reference assignment : 0 with additional assignment : 1417 Atoms with eliminated volume contribution > 2.5: HA PRO 12 2.7 HN LYS+ 17 5.0 QD1 LEU 22 3.7 QD1 ILE 24 2.6 HD22 ASN 29 2.8 HN PHE 32 5.0 QG2 ILE 38 2.9 QG2 VAL 40 2.8 QD1 LEU 42 2.8 QG2 VAL 52 3.3 QE MET 54 2.6 HE3 LYS+ 56 4.7 QG1 VAL 61 2.7 HA THR 64 5.1 QG2 VAL 65 3.0 HD22 ASN 69 2.7 HN PHE 70 4.0 QG1 VAL 71 4.0 QG2 VAL 71 3.8 HN ASN 74 3.6 HN TYR 81 3.0 HE22 GLN 83 3.5 HN PHE 84 3.0 HN ILE 85 2.6 HA TYR 86 3.0 HD2 ARG+ 88 3.7 HE ARG+ 90 3.7 QG2 THR 91 4.0 QG2 ILE 95 3.8 QD1 ILE 96 5.9 - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1151 of 3710 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.38E+09 set for 1953 atoms. - candid: peaks select " ** list=2" 2559 of 3710 peaks, 2559 of 3710 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.06E+09 set for 1953 atoms. - candid: peaks unassign ** Assignment of 3710 peaks deleted. - candid: peaks select ** 3710 of 3710 peaks, 3710 of 3710 assignments selected. - candid: peaks select " ** list=1" 1151 of 3710 peaks, 1151 of 3710 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1151 peaks, 792 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 2.93E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 688 upper limits added, 0/145 at lower/upper bound, average 4.97 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 688 upper limits, 688 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 26 3.8% 4.00-4.99 A: 288 41.9% 5.00-5.99 A: 370 53.8% 6.00- A: 0 0.0% All: 688 100.0% - candid: peaks select " ** list=2" 2559 of 3710 peaks, 2559 of 3710 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 2559 peaks, 2084 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 2559 peaks, 850 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.99E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1718 upper limits added, 10/27 at lower/upper bound, average 4.14 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1718 upper limits, 1718 assignments. - candid: caltab Distance constraints: -2.99 A: 76 4.4% 3.00-3.99 A: 601 35.0% 4.00-4.99 A: 913 53.1% 5.00-5.99 A: 128 7.5% 6.00- A: 0 0.0% All: 1718 100.0% - candid: distance delete 1718 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 688 upper limits, 688 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1718 upper limits, 1718 assignments. - candid: distance unique 714 duplicate distance constraints deleted. - candid: distance multiple 617 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1075 upper limits, 1075 assignments. - candid: caltab Distance constraints: -2.99 A: 24 2.2% 3.00-3.99 A: 243 22.6% 4.00-4.99 A: 532 49.5% 5.00-5.99 A: 276 25.7% 6.00- A: 0 0.0% All: 1075 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, 1075 upper limits, 1075 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 30 s, f = 95.7825. Structure annealed in 30 s, f = 83.2667. Structure annealed in 31 s, f = 113.537. Structure annealed in 31 s, f = 100.224. Structure annealed in 30 s, f = 82.3690. Structure annealed in 31 s, f = 85.2304. Structure annealed in 30 s, f = 97.9157. Structure annealed in 31 s, f = 139.866. Structure annealed in 32 s, f = 338.186. Structure annealed in 31 s, f = 278.218. Structure annealed in 31 s, f = 130.256. Structure annealed in 30 s, f = 103.707. Structure annealed in 31 s, f = 133.296. Structure annealed in 31 s, f = 114.370. Structure annealed in 31 s, f = 98.1884. Structure annealed in 31 s, f = 98.6440. Structure annealed in 31 s, f = 87.5883. Structure annealed in 30 s, f = 94.0693. Structure annealed in 31 s, f = 101.549. Structure annealed in 31 s, f = 106.602. Structure annealed in 30 s, f = 100.585. Structure annealed in 30 s, f = 112.311. Structure annealed in 31 s, f = 95.5501. Structure annealed in 31 s, f = 100.397. Structure annealed in 31 s, f = 100.016. Structure annealed in 31 s, f = 107.735. Structure annealed in 31 s, f = 112.777. Structure annealed in 31 s, f = 100.102. Structure annealed in 31 s, f = 100.337. Structure annealed in 31 s, f = 93.6467. Structure annealed in 31 s, f = 132.147. Structure annealed in 30 s, f = 101.106. Structure annealed in 31 s, f = 97.7448. Structure annealed in 30 s, f = 102.365. Structure annealed in 31 s, f = 204.527. Structure annealed in 31 s, f = 103.688. Structure annealed in 31 s, f = 111.292. Structure annealed in 31 s, f = 101.055. Structure annealed in 31 s, f = 116.211. Structure annealed in 31 s, f = 105.384. Structure annealed in 31 s, f = 119.345. Structure annealed in 30 s, f = 85.5276. Structure annealed in 31 s, f = 102.328. Structure annealed in 31 s, f = 88.0160. Structure annealed in 31 s, f = 101.807. Structure annealed in 31 s, f = 94.6805. Structure annealed in 31 s, f = 85.3121. Structure annealed in 31 s, f = 96.0738. Structure annealed in 31 s, f = 85.3069. Structure annealed in 31 s, f = 93.9071. Structure annealed in 31 s, f = 85.6085. Structure annealed in 31 s, f = 94.4618. Structure annealed in 30 s, f = 94.6001. Structure annealed in 31 s, f = 77.8447. Structure annealed in 31 s, f = 113.306. Structure annealed in 31 s, f = 104.504. Structure annealed in 31 s, f = 86.7635. Structure annealed in 31 s, f = 139.986. Structure annealed in 30 s, f = 86.5761. Structure annealed in 31 s, f = 99.3127. Structure annealed in 30 s, f = 83.3771. Structure annealed in 30 s, f = 114.917. Structure annealed in 31 s, f = 104.380. Structure annealed in 31 s, f = 104.599. Structure annealed in 31 s, f = 150.965. Structure annealed in 31 s, f = 91.8325. Structure annealed in 30 s, f = 113.853. Structure annealed in 31 s, f = 129.730. Structure annealed in 31 s, f = 109.887. Structure annealed in 31 s, f = 104.304. Structure annealed in 31 s, f = 102.584. Structure annealed in 32 s, f = 294.507. Structure annealed in 31 s, f = 120.794. Structure annealed in 31 s, f = 104.468. Structure annealed in 32 s, f = 272.143. Structure annealed in 31 s, f = 102.163. Structure annealed in 31 s, f = 172.696. Structure annealed in 30 s, f = 97.9672. Structure annealed in 31 s, f = 117.859. Structure annealed in 31 s, f = 125.295. Structure annealed in 31 s, f = 110.925. Structure annealed in 30 s, f = 104.043. Structure annealed in 31 s, f = 108.025. Structure annealed in 31 s, f = 97.0507. Structure annealed in 31 s, f = 129.765. Structure annealed in 31 s, f = 121.367. Structure annealed in 31 s, f = 97.1288. Structure annealed in 31 s, f = 185.110. Structure annealed in 30 s, f = 110.416. Structure annealed in 31 s, f = 88.9034. Structure annealed in 30 s, f = 86.5721. Structure annealed in 31 s, f = 105.176. Structure annealed in 31 s, f = 87.2882. Structure annealed in 30 s, f = 110.831. Structure annealed in 31 s, f = 111.045. Structure annealed in 30 s, f = 91.8685. Structure annealed in 31 s, f = 124.573. Structure annealed in 31 s, f = 94.1818. Structure annealed in 32 s, f = 296.512. Structure annealed in 30 s, f = 112.664. 100 structures finished in 163 s (1 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 77.84 141 53.0 2.60 22 21.9 0.48 44 834.1141.97 2 82.37 158 59.0 2.66 22 24.5 0.52 47 856.5141.60 3 83.27 144 56.6 2.58 26 26.5 0.46 48 866.5142.12 4 83.38 154 60.9 2.55 18 23.3 0.49 46 836.9142.08 5 85.23 144 61.6 2.46 25 26.1 0.44 43 788.2142.61 6 85.31 148 58.7 2.59 31 27.2 0.60 46 853.9142.37 7 85.31 147 59.5 2.65 25 28.9 0.47 51 862.5141.26 8 85.53 148 60.2 2.33 30 28.2 0.52 39 820.2142.75 9 85.61 156 61.7 2.51 34 28.6 0.47 40 823.5141.16 10 86.57 142 56.2 2.59 24 26.3 0.44 46 940.6144.02 11 86.58 140 58.8 2.47 25 28.6 0.50 43 857.0140.72 12 86.76 155 61.4 2.46 26 28.2 0.56 44 841.2141.49 13 87.29 155 59.7 2.53 32 31.0 0.45 51 898.4142.28 14 87.59 150 60.3 2.48 29 29.8 0.49 50 914.4140.05 15 88.02 153 61.8 2.44 32 29.6 0.48 51 900.6140.72 16 88.90 157 64.2 2.56 27 29.1 0.49 43 846.7142.30 17 91.83 164 64.4 2.52 23 29.1 0.56 50 957.2141.79 18 91.87 141 59.2 2.47 31 30.9 0.63 47 890.6141.01 19 93.65 148 63.1 2.56 33 28.9 0.49 49 934.1145.41 20 93.91 172 66.7 2.44 29 28.4 0.45 55 948.3142.48 Ave 86.84 151 60.4 2.52 27 27.8 0.50 47 873.6142.01 +/- 3.80 8 3.0 0.08 4 2.3 0.05 4 46.1 1.16 Min 77.84 140 53.0 2.33 18 21.9 0.44 39 788.2140.05 Max 93.91 172 66.7 2.66 34 31.0 0.63 55 957.2145.41 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 21-Dec-2004 18:26:05