22-Dec-2004 18:45:24 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 91 s, f = 1064.26. Structure annealed in 94 s, f = 1028.82. Structure annealed in 95 s, f = 1151.14. Structure annealed in 91 s, f = 777.811. Structure annealed in 94 s, f = 1190.88. Structure annealed in 92 s, f = 814.702. Structure annealed in 93 s, f = 1044.51. Structure annealed in 93 s, f = 1300.14. Structure annealed in 90 s, f = 987.728. Structure annealed in 91 s, f = 1000.54. Structure annealed in 93 s, f = 918.469. Structure annealed in 95 s, f = 1467.50. Structure annealed in 93 s, f = 815.371. Structure annealed in 92 s, f = 871.412. Structure annealed in 95 s, f = 1047.33. Structure annealed in 90 s, f = 1031.49. Structure annealed in 92 s, f = 1343.19. Structure annealed in 91 s, f = 918.607. Structure annealed in 94 s, f = 1325.96. Structure annealed in 95 s, f = 1170.55. Structure annealed in 94 s, f = 1224.34. Structure annealed in 95 s, f = 1123.67. Structure annealed in 96 s, f = 1236.16. Structure annealed in 91 s, f = 1187.51. Structure annealed in 92 s, f = 853.342. Structure annealed in 91 s, f = 1031.31. Structure annealed in 94 s, f = 1274.46. Structure annealed in 94 s, f = 939.806. Structure annealed in 94 s, f = 1086.92. Structure annealed in 93 s, f = 773.800. Structure annealed in 94 s, f = 1026.29. Structure annealed in 90 s, f = 984.631. Structure annealed in 91 s, f = 932.570. Structure annealed in 91 s, f = 1080.26. Structure annealed in 93 s, f = 1005.62. Structure annealed in 95 s, f = 1237.50. Structure annealed in 95 s, f = 1259.23. Structure annealed in 92 s, f = 683.658. Structure annealed in 95 s, f = 1229.11. Structure annealed in 91 s, f = 1077.75. Structure annealed in 93 s, f = 1172.60. Structure annealed in 92 s, f = 1172.68. Structure annealed in 92 s, f = 835.950. Structure annealed in 95 s, f = 1265.83. Structure annealed in 94 s, f = 1185.53. Structure annealed in 94 s, f = 1058.41. Structure annealed in 96 s, f = 1262.54. Structure annealed in 91 s, f = 1100.01. Structure annealed in 90 s, f = 1035.80. Structure annealed in 92 s, f = 918.660. Structure annealed in 95 s, f = 1253.52. Structure annealed in 95 s, f = 1495.68. Structure annealed in 95 s, f = 1205.18. Structure annealed in 95 s, f = 1261.40. Structure annealed in 95 s, f = 1124.09. Structure annealed in 91 s, f = 1069.27. Structure annealed in 92 s, f = 1153.10. Structure annealed in 91 s, f = 954.328. Structure annealed in 93 s, f = 1359.49. Structure annealed in 95 s, f = 1146.41. Structure annealed in 92 s, f = 953.711. Structure annealed in 93 s, f = 818.372. Structure annealed in 96 s, f = 1304.85. Structure annealed in 90 s, f = 1059.81. Structure annealed in 90 s, f = 813.720. Structure annealed in 91 s, f = 835.838. Structure annealed in 93 s, f = 1040.78. Structure annealed in 95 s, f = 1445.46. Structure annealed in 94 s, f = 1254.76. Structure annealed in 94 s, f = 980.394. Structure annealed in 94 s, f = 714.662. Structure annealed in 90 s, f = 1042.51. Structure annealed in 91 s, f = 1036.83. Structure annealed in 93 s, f = 1158.87. Structure annealed in 93 s, f = 876.161. Structure annealed in 92 s, f = 745.882. Structure annealed in 95 s, f = 1306.97. Structure annealed in 92 s, f = 847.081. Structure annealed in 95 s, f = 969.692. Structure annealed in 90 s, f = 886.896. Structure annealed in 91 s, f = 1092.58. Structure annealed in 93 s, f = 1096.39. Structure annealed in 94 s, f = 1230.56. Structure annealed in 93 s, f = 1016.14. Structure annealed in 92 s, f = 682.061. Structure annealed in 94 s, f = 1096.11. Structure annealed in 95 s, f = 1085.20. Structure annealed in 91 s, f = 1143.87. Structure annealed in 90 s, f = 790.487. Structure annealed in 94 s, f = 1359.73. Structure annealed in 92 s, f = 943.883. Structure annealed in 94 s, f = 1132.82. Structure annealed in 94 s, f = 886.215. Structure annealed in 94 s, f = 1037.09. Structure annealed in 92 s, f = 921.339. Structure annealed in 89 s, f = 882.952. Structure annealed in 88 s, f = 1025.68. Structure annealed in 73 s, f = 1113.08. Structure annealed in 69 s, f = 1273.98. 100 structures finished in 1190 s (11 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 1 682.06 42 445.2 3.69 342 178.1 1.17 78 1735.5120.65 2 683.66 46 409.0 3.37 383 207.2 0.95 82 1907.9135.94 3 714.66 53 424.5 3.84 386 206.6 1.01 89 2083.1158.12 4 745.88 55 451.8 4.61 375 199.4 0.88 75 1870.2153.63 5 773.80 47 447.4 3.89 434 220.4 1.10 82 2355.3118.05 6 777.81 48 442.4 4.02 429 217.8 0.92 83 2258.6126.83 7 790.48 53 464.5 4.17 465 234.8 1.34 96 2318.1115.24 8 813.72 47 467.0 3.80 446 229.7 0.96 90 2519.6125.74 9 814.70 51 461.0 3.27 423 231.7 1.28 93 2377.0130.79 10 815.37 53 482.2 3.18 527 261.9 1.32 73 1698.8152.51 11 818.37 61 467.6 4.22 455 234.4 1.06 79 2199.5148.21 12 835.84 47 481.4 3.83 470 241.3 1.07 93 2499.5127.97 13 835.95 52 471.5 3.46 502 252.5 1.18 85 2464.7135.08 14 847.07 59 465.5 4.56 481 245.9 1.12 85 2255.3135.57 15 853.34 63 476.4 3.97 467 243.9 1.38 89 2436.4138.37 16 871.41 53 477.8 4.33 550 287.1 1.35 80 1940.8152.21 17 876.16 59 482.8 3.69 479 249.0 1.01 90 2612.9123.61 18 882.95 56 475.6 3.90 519 273.5 1.36 87 2416.1149.48 19 886.21 54 461.9 4.54 576 300.8 1.40 91 2141.4142.96 20 886.90 68 492.0 3.57 538 273.1 1.03 74 1912.1144.30 Ave 810.32 53 462.4 3.89 462 239.5 1.15 85 2200.1136.76 +/- 62.52 6 20.2 0.41 61 29.7 0.17 7 268.2 12.65 Min 682.06 42 409.0 3.18 342 178.1 0.88 73 1698.8115.24 Max 886.90 68 492.0 4.61 576 300.8 1.40 96 2612.9158.12 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 : 359 with multiple volume contributions : 653 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 137 with assignment : 1014 with unique assignment : 434 with multiple assignment : 580 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 : 911 Atoms with eliminated volume contribution > 2.5: HN PHE 9 3.0 HN MET 10 3.5 HN GLU- 16 3.1 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 4.0 HN ASP- 87 3.0 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 : 910 with multiple volume contributions : 1278 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 168 with assignment : 2435 with unique assignment : 1161 with multiple assignment : 1274 with reference assignment : 849 with identical reference assignment : 546 with compatible reference assignment : 300 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1586 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.6 QE MET 10 3.0 HA PRO 12 3.2 QD1 LEU 22 3.0 HD22 ASN 29 4.0 HB3 PRO 33 3.0 QG PRO 35 2.9 QG2 ILE 38 3.8 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 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 : 61 with multiple volume contributions : 171 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 76 with assignment : 217 with unique assignment : 74 with multiple assignment : 143 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 : 189 Atoms with eliminated volume contribution > 2.5: QD TYR 31 3.9 QD TYR 45 4.0 HD1 TRP 50 3.0 HE3 TRP 50 4.0 QD TYR 97 3.1 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 2407 of 8062 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.98E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 4997 of 8062 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.53E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 658 of 8062 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.17E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 8062 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 2117 of 7410 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.04E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 852 upper limits added, 0/69 at lower/upper bound, average 4.79 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 852 upper limits, 1809 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 52 6.1% 4.00-4.99 A: 464 54.5% 5.00-5.99 A: 332 39.0% 6.00- A: 0 0.0% All: 852 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 4689 of 7410 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.73E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1986 upper limits added, 22/17 at lower/upper bound, average 3.85 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1986 upper limits, 3969 assignments. - candid: caltab Distance constraints: -2.99 A: 169 8.5% 3.00-3.99 A: 966 48.6% 4.00-4.99 A: 814 41.0% 5.00-5.99 A: 37 1.9% 6.00- A: 0 0.0% All: 1986 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 604 of 7410 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.49E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 173 upper limits added, 0/149 at lower/upper bound, average 5.43 A. - candid: write upl c13ar-cycle2.upl Distance constraint file "c13ar-cycle2.upl" written, 173 upper limits, 480 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 1 0.6% 4.00-4.99 A: 7 4.0% 5.00-5.99 A: 165 95.4% 6.00- A: 0 0.0% All: 173 100.0% - candid: distance delete 480 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 852 upper limits, 1809 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1986 upper limits, 3969 assignments. - candid: distance unique 299 duplicate distance constraints deleted. - candid: read upl c13ar-cycle2.upl append Distance constraint file "c13ar-cycle2.upl" read, 173 upper limits, 480 assignments. - candid: distance unique 22 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 583 of 2690 distance constraints, 1667 of 5889 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 583 constraints: 3 unchanged, 580 combined, 0 deleted. - candid: distance select "*, *" 2690 of 2690 distance constraints, 7544 of 7544 assignments selected. - candid: distance multiple 828 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1862 upper limits, 6155 assignments. - candid: caltab Distance constraints: -2.99 A: 97 5.2% 3.00-3.99 A: 786 42.2% 4.00-4.99 A: 739 39.7% 5.00-5.99 A: 240 12.9% 6.00- A: 0 0.0% All: 1862 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, 1862 upper limits, 6155 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 61 s, f = 403.810. Structure annealed in 61 s, f = 271.201. Structure annealed in 64 s, f = 370.638. Structure annealed in 64 s, f = 384.557. Structure annealed in 63 s, f = 315.209. Structure annealed in 63 s, f = 362.430. Structure annealed in 63 s, f = 374.041. Structure annealed in 64 s, f = 360.602. Structure annealed in 61 s, f = 375.148. Structure annealed in 62 s, f = 525.540. Structure annealed in 64 s, f = 533.542. Structure annealed in 63 s, f = 362.787. Structure annealed in 63 s, f = 295.736. Structure annealed in 63 s, f = 296.676. Structure annealed in 63 s, f = 421.817. Structure annealed in 62 s, f = 225.290. Structure annealed in 61 s, f = 300.882. Structure annealed in 61 s, f = 299.689. Structure annealed in 62 s, f = 278.080. Structure annealed in 63 s, f = 465.045. Structure annealed in 64 s, f = 455.850. Structure annealed in 64 s, f = 438.197. Structure annealed in 63 s, f = 279.593. Structure annealed in 62 s, f = 265.567. Structure annealed in 62 s, f = 663.010. Structure annealed in 61 s, f = 317.184. Structure annealed in 62 s, f = 318.473. Structure annealed in 62 s, f = 282.863. Structure annealed in 63 s, f = 369.282. Structure annealed in 62 s, f = 239.913. Structure annealed in 63 s, f = 321.122. Structure annealed in 62 s, f = 266.293. Structure annealed in 62 s, f = 570.336. Structure annealed in 62 s, f = 513.371. Structure annealed in 62 s, f = 297.167. Structure annealed in 63 s, f = 440.142. Structure annealed in 63 s, f = 301.776. Structure annealed in 63 s, f = 406.235. Structure annealed in 63 s, f = 368.677. Structure annealed in 64 s, f = 282.626. Structure annealed in 61 s, f = 298.373. Structure annealed in 62 s, f = 399.811. Structure annealed in 63 s, f = 456.191. Structure annealed in 63 s, f = 308.415. Structure annealed in 62 s, f = 262.593. Structure annealed in 62 s, f = 305.857. Structure annealed in 64 s, f = 434.943. Structure annealed in 62 s, f = 263.889. Structure annealed in 60 s, f = 274.498. Structure annealed in 62 s, f = 477.012. Structure annealed in 61 s, f = 289.847. Structure annealed in 62 s, f = 272.570. Structure annealed in 62 s, f = 283.470. Structure annealed in 62 s, f = 248.368. Structure annealed in 64 s, f = 477.397. Structure annealed in 63 s, f = 322.246. Structure annealed in 60 s, f = 228.234. Structure annealed in 61 s, f = 265.234. Structure annealed in 62 s, f = 386.750. Structure annealed in 62 s, f = 246.481. Structure annealed in 63 s, f = 449.436. Structure annealed in 62 s, f = 257.734. Structure annealed in 63 s, f = 284.896. Structure annealed in 63 s, f = 340.634. Structure annealed in 60 s, f = 263.773. Structure annealed in 62 s, f = 408.061. Structure annealed in 64 s, f = 483.850. Structure annealed in 63 s, f = 284.338. Structure annealed in 62 s, f = 276.537. Structure annealed in 64 s, f = 434.802. Structure annealed in 63 s, f = 362.432. Structure annealed in 63 s, f = 332.979. Structure annealed in 62 s, f = 561.665. Structure annealed in 60 s, f = 337.260. Structure annealed in 62 s, f = 389.623. Structure annealed in 62 s, f = 265.139. Structure annealed in 63 s, f = 329.930. Structure annealed in 63 s, f = 363.291. Structure annealed in 63 s, f = 391.915. Structure annealed in 62 s, f = 299.111. Structure annealed in 62 s, f = 420.082. Structure annealed in 61 s, f = 281.917. Structure annealed in 62 s, f = 254.805. Structure annealed in 64 s, f = 439.270. Structure annealed in 63 s, f = 295.801. Structure annealed in 61 s, f = 220.521. Structure annealed in 62 s, f = 255.851. Structure annealed in 63 s, f = 347.596. Structure annealed in 62 s, f = 503.293. Structure annealed in 62 s, f = 565.810. Structure annealed in 62 s, f = 442.214. Structure annealed in 63 s, f = 378.988. Structure annealed in 63 s, f = 413.539. Structure annealed in 62 s, f = 323.072. Structure annealed in 64 s, f = 485.764. Structure annealed in 63 s, f = 339.252. Structure annealed in 61 s, f = 384.194. Structure annealed in 60 s, f = 348.796. Structure annealed in 48 s, f = 474.443. Structure annealed in 47 s, f = 300.172. 100 structures finished in 801 s (8 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 220.52 39 159.0 2.90 134 86.3 0.80 59 1189.7142.29 2 225.29 44 169.1 2.26 147 94.8 0.75 62 1178.5 83.18 3 228.23 41 156.4 3.29 103 68.0 0.77 63 1196.0150.98 4 239.91 46 175.9 2.03 141 85.4 0.73 71 1304.1166.39 5 246.48 47 174.5 3.31 144 90.7 0.71 71 1277.2 91.41 6 248.37 51 182.9 2.70 135 85.1 0.72 65 1242.8120.46 7 254.80 37 167.7 2.25 140 91.3 1.34 67 1393.9141.87 8 255.85 46 168.4 2.25 183 110.1 0.93 68 1379.5155.02 9 257.73 43 166.4 2.26 150 94.7 0.73 63 1471.9144.88 10 262.59 53 179.1 3.18 139 89.5 0.74 64 1272.0129.58 11 263.77 50 182.8 1.99 129 85.8 0.70 61 1346.5162.93 12 263.89 45 168.0 2.21 149 96.1 0.75 76 1607.8142.45 13 265.14 50 180.0 2.19 177 101.2 0.85 63 1340.1163.49 14 265.23 42 165.5 2.38 154 96.4 1.05 71 1524.7135.72 15 265.57 62 187.4 2.40 143 94.8 0.91 70 1324.3150.90 16 266.29 51 184.2 2.30 153 93.5 0.66 66 1363.8144.39 17 271.20 48 175.9 2.24 193 107.9 0.73 61 1325.8138.19 18 272.57 61 188.6 3.07 185 103.9 0.87 68 1285.5 76.98 19 274.50 55 181.3 2.78 120 84.4 0.72 71 1380.7144.94 20 276.54 53 180.8 2.49 171 106.7 0.89 64 1230.4150.12 Ave 256.22 48 174.7 2.52 150 93.3 0.82 66 1331.8136.81 +/- 16.10 6 9.0 0.41 22 9.6 0.15 4 107.9 24.79 Min 220.52 37 156.4 1.99 103 68.0 0.66 59 1178.5 76.98 Max 276.54 62 188.6 3.31 193 110.1 1.34 76 1607.8166.39 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, 1862 upper limits, 6155 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 : 626 with multiple volume contributions : 386 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 141 with assignment : 1010 with unique assignment : 692 with multiple assignment : 318 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 MET 10 4.6 HN LEU 42 3.0 HN ARG+ 57 2.8 HN LYS+ 60 3.0 HN LEU 63 3.9 HN PHE 70 3.4 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.8 HN TYR 86 3.0 HN ASP- 87 4.0 HN ASP- 89 4.0 HN PHE 92 3.0 HN MET 101 3.0 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1540 with multiple volume contributions : 648 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 164 with assignment : 2439 with unique assignment : 1775 with multiple assignment : 664 with reference assignment : 849 with identical reference assignment : 690 with compatible reference assignment : 156 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1590 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.4 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG2 ILE 38 2.6 QG2 VAL 71 2.5 HN LEU 76 2.6 QD1 LEU 76 4.0 HG3 GLN 83 3.0 HN PHE 84 3.0 HA TYR 86 3.0 QG2 ILE 95 3.0 QD1 ILE 96 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 : 129 with multiple volume contributions : 103 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 74 with assignment : 219 with unique assignment : 141 with multiple assignment : 78 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 3.0 QD TYR 31 2.9 QD TYR 45 4.0 HE3 TRP 50 4.0 HE3 TRP 67 3.0 QD PHE 92 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1584 of 5449 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.27E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3463 of 5449 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.63E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 402 of 5449 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.29E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 5449 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1472 of 5163 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.67E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 839 upper limits added, 0/16 at lower/upper bound, average 4.63 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 839 upper limits, 1151 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 92 11.0% 4.00-4.99 A: 524 62.5% 5.00-5.99 A: 219 26.1% 6.00- A: 0 0.0% All: 839 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3305 of 5163 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.78E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1947 upper limits added, 28/15 at lower/upper bound, average 3.74 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1947 upper limits, 2546 assignments. - candid: caltab Distance constraints: -2.99 A: 212 10.9% 3.00-3.99 A: 1077 55.3% 4.00-4.99 A: 632 32.5% 5.00-5.99 A: 25 1.3% 6.00- A: 0 0.0% All: 1947 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 386 of 5163 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.15E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 166 upper limits added, 0/41 at lower/upper bound, average 5.00 A. - candid: write upl c13ar-cycle3.upl Distance constraint file "c13ar-cycle3.upl" written, 166 upper limits, 255 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 4.8% 4.00-4.99 A: 68 41.0% 5.00-5.99 A: 90 54.2% 6.00- A: 0 0.0% All: 166 100.0% - candid: distance delete 255 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 839 upper limits, 1151 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1947 upper limits, 2546 assignments. - candid: distance unique 576 duplicate distance constraints deleted. - candid: read upl c13ar-cycle3.upl append Distance constraint file "c13ar-cycle3.upl" read, 166 upper limits, 255 assignments. - candid: distance unique 43 duplicate distance constraints deleted. - candid: distance multiple 631 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1702 upper limits, 2554 assignments. - candid: caltab Distance constraints: -2.99 A: 87 5.1% 3.00-3.99 A: 647 38.0% 4.00-4.99 A: 706 41.5% 5.00-5.99 A: 262 15.4% 6.00- A: 0 0.0% All: 1702 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, 1702 upper limits, 2554 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 45 s, f = 383.420. Structure annealed in 45 s, f = 408.295. Structure annealed in 47 s, f = 479.790. Structure annealed in 46 s, f = 388.972. Structure annealed in 46 s, f = 385.643. Structure annealed in 46 s, f = 455.745. Structure annealed in 46 s, f = 442.334. Structure annealed in 46 s, f = 412.568. Structure annealed in 45 s, f = 412.942. Structure annealed in 45 s, f = 401.891. Structure annealed in 46 s, f = 377.111. Structure annealed in 46 s, f = 396.310. Structure annealed in 46 s, f = 406.739. Structure annealed in 46 s, f = 407.186. Structure annealed in 45 s, f = 386.006. Structure annealed in 45 s, f = 397.969. Structure annealed in 45 s, f = 409.811. Structure annealed in 44 s, f = 398.775. Structure annealed in 47 s, f = 967.596. Structure annealed in 46 s, f = 403.608. Structure annealed in 48 s, f = 901.947. Structure annealed in 45 s, f = 376.210. Structure annealed in 46 s, f = 408.499. Structure annealed in 46 s, f = 389.538. Structure annealed in 45 s, f = 410.362. Structure annealed in 47 s, f = 889.565. Structure annealed in 46 s, f = 458.101. Structure annealed in 46 s, f = 437.063. Structure annealed in 45 s, f = 400.174. Structure annealed in 46 s, f = 416.599. Structure annealed in 45 s, f = 359.695. Structure annealed in 46 s, f = 395.659. Structure annealed in 45 s, f = 421.246. Structure annealed in 45 s, f = 384.256. Structure annealed in 45 s, f = 393.578. Structure annealed in 45 s, f = 385.020. Structure annealed in 46 s, f = 413.500. Structure annealed in 45 s, f = 442.217. Structure annealed in 46 s, f = 393.334. Structure annealed in 46 s, f = 394.248. Structure annealed in 45 s, f = 415.883. Structure annealed in 45 s, f = 414.026. Structure annealed in 47 s, f = 900.559. Structure annealed in 46 s, f = 402.246. Structure annealed in 46 s, f = 449.894. Structure annealed in 45 s, f = 375.812. Structure annealed in 46 s, f = 413.483. Structure annealed in 46 s, f = 389.688. Structure annealed in 45 s, f = 394.389. Structure annealed in 45 s, f = 417.225. Structure annealed in 45 s, f = 405.527. Structure annealed in 45 s, f = 409.975. Structure annealed in 46 s, f = 407.422. Structure annealed in 45 s, f = 397.278. Structure annealed in 46 s, f = 403.178. Structure annealed in 46 s, f = 410.196. Structure annealed in 45 s, f = 445.474. Structure annealed in 45 s, f = 429.172. Structure annealed in 46 s, f = 399.543. Structure annealed in 45 s, f = 410.948. Structure annealed in 45 s, f = 471.668. Structure annealed in 46 s, f = 403.210. Structure annealed in 48 s, f = 1182.21. Structure annealed in 46 s, f = 392.258. Structure annealed in 45 s, f = 430.506. Structure annealed in 45 s, f = 388.326. Structure annealed in 46 s, f = 387.696. Structure annealed in 45 s, f = 393.263. Structure annealed in 46 s, f = 387.229. Structure annealed in 46 s, f = 424.861. Structure annealed in 46 s, f = 404.291. Structure annealed in 47 s, f = 394.423. Structure annealed in 44 s, f = 377.794. Structure annealed in 45 s, f = 408.307. Structure annealed in 46 s, f = 395.984. Structure annealed in 46 s, f = 428.917. Structure annealed in 45 s, f = 397.970. Structure annealed in 48 s, f = 964.444. Structure annealed in 46 s, f = 432.158. Structure annealed in 46 s, f = 394.725. Structure annealed in 45 s, f = 396.245. Structure annealed in 44 s, f = 382.837. Structure annealed in 45 s, f = 448.719. Structure annealed in 46 s, f = 428.360. Structure annealed in 45 s, f = 470.225. Structure annealed in 46 s, f = 425.392. Structure annealed in 46 s, f = 417.656. Structure annealed in 46 s, f = 412.423. Structure annealed in 45 s, f = 394.880. Structure annealed in 45 s, f = 372.623. Structure annealed in 45 s, f = 382.355. Structure annealed in 45 s, f = 395.123. Structure annealed in 46 s, f = 428.432. Structure annealed in 46 s, f = 465.520. Structure annealed in 46 s, f = 405.438. Structure annealed in 46 s, f = 426.122. Structure annealed in 44 s, f = 406.427. Structure annealed in 44 s, f = 418.132. Structure annealed in 35 s, f = 442.286. Structure annealed in 36 s, f = 413.148. 100 structures finished in 586 s (5 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 359.69 153 237.2 3.07 213 120.8 0.68 74 1520.7158.18 2 372.62 154 241.1 3.41 239 129.4 0.80 78 1541.1158.38 3 375.81 157 239.6 3.37 237 133.1 1.26 71 1592.2143.19 4 376.21 146 234.1 3.00 205 120.3 1.26 74 1630.8143.77 5 377.11 158 246.9 2.83 226 127.9 0.92 72 1452.3158.46 6 377.79 164 244.9 2.86 254 132.1 0.89 85 1650.3156.20 7 382.36 147 231.6 3.33 220 126.0 1.36 73 1664.3142.97 8 382.84 148 230.2 3.26 220 121.2 1.37 81 1779.3140.23 9 383.42 151 238.8 3.34 202 122.9 1.33 84 1749.9142.46 10 384.26 156 236.5 2.95 217 124.7 1.06 76 1692.9143.77 11 385.02 167 256.9 3.30 230 127.0 0.77 67 1507.9158.02 12 385.64 153 243.2 2.72 260 136.3 0.89 72 1550.8156.42 13 386.01 144 230.2 3.42 239 127.0 0.84 77 1728.8155.75 14 387.23 152 237.1 2.93 252 141.1 1.14 65 1539.7140.27 15 387.70 142 231.6 3.38 219 124.5 1.27 82 1783.9140.84 16 388.33 157 236.3 3.18 213 125.9 1.30 78 1697.9141.79 17 388.97 154 236.1 3.31 253 136.9 0.79 72 1604.4140.51 18 389.54 150 241.9 3.04 251 140.0 1.27 81 1618.9143.21 19 389.69 156 244.2 2.81 262 135.2 0.78 76 1490.8151.90 20 392.26 158 240.0 3.35 235 133.4 1.04 75 1641.7150.15 Ave 382.62 153 238.9 3.14 232 129.3 1.05 76 1621.9148.32 +/- 7.44 6 6.3 0.23 18 6.2 0.23 5 95.2 7.21 Min 359.69 142 230.2 2.72 202 120.3 0.68 65 1452.3140.23 Max 392.26 167 256.9 3.42 262 141.1 1.37 85 1783.9158.46 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, 1702 upper limits, 2554 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 : 684 with multiple volume contributions : 328 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 140 with assignment : 1011 with unique assignment : 742 with multiple assignment : 269 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 VAL 7 3.0 HN MET 10 4.5 HN GLU- 16 3.0 HN ARG+ 57 2.7 HN LYS+ 60 3.0 HN LEU 63 4.0 HN PHE 70 3.6 HN GLU- 77 4.0 HN ASP- 78 3.7 HA ASP- 78 4.8 HN TYR 86 3.0 HN ASP- 87 4.0 HN ASP- 89 4.0 HN PHE 92 3.0 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1634 with multiple volume contributions : 554 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 165 with assignment : 2438 with unique assignment : 1864 with multiple assignment : 574 with reference assignment : 849 with identical reference assignment : 696 with compatible reference assignment : 150 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1589 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 3.4 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QD PHE 62 3.0 QG2 VAL 65 2.6 QG2 VAL 71 2.7 HG3 GLN 83 3.0 HN PHE 84 3.0 HA TYR 86 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 : 147 with multiple volume contributions : 85 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 76 with assignment : 217 with unique assignment : 156 with multiple assignment : 61 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 : 189 Atoms with eliminated volume contribution > 2.5: QD PHE 9 3.0 QD TYR 31 3.8 QD TYR 45 4.0 HE3 TRP 50 4.0 HE3 TRP 67 3.7 QD PHE 92 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1494 of 5170 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.40E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3302 of 5170 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.41E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 374 of 5170 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.53E+07 set for 1953 atoms. - candid: peaks unassign ** Assignment of 5170 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1401 of 4902 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 4.46 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 816 upper limits, 1057 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 149 18.3% 4.00-4.99 A: 546 66.9% 5.00-5.99 A: 116 14.2% 6.00- A: 0 0.0% All: 816 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3154 of 4902 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.44E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1852 upper limits added, 40/9 at lower/upper bound, average 3.54 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1852 upper limits, 2300 assignments. - candid: caltab Distance constraints: -2.99 A: 320 17.3% 3.00-3.99 A: 1149 62.0% 4.00-4.99 A: 364 19.7% 5.00-5.99 A: 19 1.0% 6.00- A: 0 0.0% All: 1852 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 347 of 4902 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.00E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 154 upper limits added, 0/1 at lower/upper bound, average 4.45 A. - candid: write upl c13ar-cycle4.upl Distance constraint file "c13ar-cycle4.upl" written, 154 upper limits, 204 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.6% 3.00-3.99 A: 21 13.6% 4.00-4.99 A: 103 66.9% 5.00-5.99 A: 26 16.9% 6.00- A: 0 0.0% All: 154 100.0% - candid: distance delete 204 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 816 upper limits, 1057 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1852 upper limits, 2300 assignments. - candid: distance unique 601 duplicate distance constraints deleted. - candid: read upl c13ar-cycle4.upl append Distance constraint file "c13ar-cycle4.upl" read, 154 upper limits, 204 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance multiple 558 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1617 upper limits, 2229 assignments. - candid: caltab Distance constraints: -2.99 A: 145 9.0% 3.00-3.99 A: 719 44.5% 4.00-4.99 A: 627 38.8% 5.00-5.99 A: 126 7.8% 6.00- A: 0 0.0% All: 1617 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, 1617 upper limits, 2229 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 = 205.033. Structure annealed in 40 s, f = 208.628. Structure annealed in 41 s, f = 200.306. Structure annealed in 41 s, f = 203.101. Structure annealed in 41 s, f = 206.568. Structure annealed in 40 s, f = 190.478. Structure annealed in 41 s, f = 209.128. Structure annealed in 41 s, f = 205.318. Structure annealed in 42 s, f = 761.316. Structure annealed in 40 s, f = 205.162. Structure annealed in 40 s, f = 227.116. Structure annealed in 41 s, f = 210.096. Structure annealed in 41 s, f = 216.374. Structure annealed in 41 s, f = 196.930. Structure annealed in 41 s, f = 247.506. Structure annealed in 43 s, f = 753.826. Structure annealed in 40 s, f = 203.257. Structure annealed in 40 s, f = 205.072. Structure annealed in 40 s, f = 195.301. Structure annealed in 40 s, f = 201.270. Structure annealed in 41 s, f = 239.628. Structure annealed in 41 s, f = 215.268. Structure annealed in 41 s, f = 218.592. Structure annealed in 41 s, f = 223.611. Structure annealed in 40 s, f = 196.192. Structure annealed in 43 s, f = 809.470. Structure annealed in 41 s, f = 194.011. Structure annealed in 40 s, f = 189.362. Structure annealed in 41 s, f = 218.583. Structure annealed in 41 s, f = 195.800. Structure annealed in 40 s, f = 203.436. Structure annealed in 41 s, f = 197.299. Structure annealed in 40 s, f = 194.645. Structure annealed in 40 s, f = 192.274. Structure annealed in 41 s, f = 193.767. Structure annealed in 41 s, f = 213.533. Structure annealed in 40 s, f = 213.599. Structure annealed in 41 s, f = 207.957. Structure annealed in 41 s, f = 202.847. Structure annealed in 40 s, f = 224.744. Structure annealed in 42 s, f = 769.910. Structure annealed in 40 s, f = 210.755. Structure annealed in 42 s, f = 252.977. Structure annealed in 40 s, f = 208.202. Structure annealed in 41 s, f = 204.255. Structure annealed in 43 s, f = 724.286. Structure annealed in 41 s, f = 205.047. Structure annealed in 41 s, f = 222.326. Structure annealed in 40 s, f = 215.802. Structure annealed in 41 s, f = 225.357. Structure annealed in 40 s, f = 198.651. Structure annealed in 41 s, f = 204.742. Structure annealed in 41 s, f = 199.646. Structure annealed in 41 s, f = 212.373. Structure annealed in 41 s, f = 203.152. Structure annealed in 43 s, f = 787.191. Structure annealed in 40 s, f = 193.150. Structure annealed in 40 s, f = 207.004. Structure annealed in 40 s, f = 196.668. Structure annealed in 41 s, f = 206.129. Structure annealed in 41 s, f = 196.747. Structure annealed in 43 s, f = 746.590. Structure annealed in 41 s, f = 205.692. Structure annealed in 41 s, f = 203.723. Structure annealed in 40 s, f = 216.730. Structure annealed in 41 s, f = 223.871. Structure annealed in 40 s, f = 237.778. Structure annealed in 41 s, f = 214.623. Structure annealed in 41 s, f = 212.193. Structure annealed in 41 s, f = 204.440. Structure annealed in 41 s, f = 221.031. Structure annealed in 41 s, f = 216.734. Structure annealed in 40 s, f = 201.923. Structure annealed in 40 s, f = 232.128. Structure annealed in 40 s, f = 204.174. Structure annealed in 41 s, f = 218.073. Structure annealed in 41 s, f = 203.712. Structure annealed in 40 s, f = 208.919. Structure annealed in 41 s, f = 193.437. Structure annealed in 41 s, f = 224.795. Structure annealed in 40 s, f = 216.836. Structure annealed in 40 s, f = 228.309. Structure annealed in 40 s, f = 192.027. Structure annealed in 41 s, f = 197.093. Structure annealed in 41 s, f = 210.914. Structure annealed in 41 s, f = 221.408. Structure annealed in 42 s, f = 192.711. Structure annealed in 41 s, f = 218.444. Structure annealed in 40 s, f = 212.291. Structure annealed in 40 s, f = 192.961. Structure annealed in 40 s, f = 211.311. Structure annealed in 41 s, f = 209.590. Structure annealed in 40 s, f = 185.521. Structure annealed in 40 s, f = 195.053. Structure annealed in 41 s, f = 195.911. Structure annealed in 41 s, f = 226.366. Structure annealed in 40 s, f = 208.329. Structure annealed in 39 s, f = 222.214. Structure annealed in 40 s, f = 198.020. Structure annealed in 40 s, f = 226.347. 100 structures finished in 533 s (5 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 185.52 196 150.4 1.62 87 60.5 0.98 53 1133.4137.80 2 189.36 204 153.5 1.49 78 58.8 1.10 54 1190.7139.47 3 190.47 203 154.7 1.57 94 61.7 1.06 47 1147.7137.92 4 192.03 194 150.4 1.42 98 67.9 1.24 50 1130.1131.34 5 192.27 215 157.2 1.43 86 62.2 1.19 49 1132.5138.79 6 192.71 218 157.4 1.60 78 62.9 1.10 51 1167.9139.22 7 192.96 194 152.1 1.61 81 60.4 1.08 52 1199.4139.95 8 193.15 213 155.3 1.56 85 61.9 1.17 51 1137.0137.35 9 193.44 211 152.6 1.37 84 63.0 1.34 47 1104.9139.01 10 193.77 216 160.0 1.66 85 64.0 0.99 58 1183.1136.58 11 194.01 219 156.3 1.26 86 65.4 1.26 45 1091.2130.74 12 194.65 203 159.5 1.48 98 63.2 1.05 53 1151.6137.58 13 195.05 205 153.2 1.54 85 60.1 1.16 49 1219.9139.99 14 195.30 216 158.9 1.43 101 67.1 1.26 45 1167.1137.51 15 195.80 222 157.2 1.60 89 64.3 1.04 55 1158.0137.20 16 195.91 216 156.9 1.56 104 67.0 0.91 52 1178.9137.67 17 196.19 215 159.0 1.47 100 66.4 1.00 55 1197.2139.02 18 196.67 210 158.0 1.55 89 62.8 1.04 52 1138.5140.00 19 196.75 225 160.0 1.30 102 70.3 1.17 49 1144.6131.10 20 196.93 212 159.4 1.59 82 63.6 1.13 50 1156.4137.72 Ave 193.65 210 156.1 1.51 90 63.7 1.11 51 1156.5137.30 +/- 2.76 9 3.1 0.11 8 2.9 0.11 3 31.5 2.80 Min 185.52 194 150.4 1.26 78 58.8 0.91 45 1091.2130.74 Max 196.93 225 160.0 1.66 104 70.3 1.34 58 1219.9140.00 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, 1617 upper limits, 2229 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 : 749 with multiple volume contributions : 263 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 141 with assignment : 1010 with unique assignment : 795 with multiple assignment : 215 with reference assignment : 103 with identical reference assignment : 95 with compatible reference assignment : 8 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 907 Atoms with eliminated volume contribution > 2.5: HN VAL 7 3.0 HB THR 51 3.0 HN ARG+ 57 2.8 HN LEU 63 4.0 HN PHE 70 3.5 HN GLU- 77 4.0 HN ASP- 78 3.6 HA ASP- 78 4.8 HN TYR 86 3.0 HN ASP- 87 4.0 HN ASP- 89 4.0 HN PHE 92 3.0 HN MET 101 3.9 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1754 with multiple volume contributions : 434 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 168 with assignment : 2435 with unique assignment : 1972 with multiple assignment : 463 with reference assignment : 849 with identical reference assignment : 701 with compatible reference assignment : 145 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 1586 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 2.8 QD1 LEU 22 3.0 HD22 ASN 29 4.0 HG3 MET 54 2.6 QG2 VAL 65 2.9 HG3 GLN 83 2.9 HN PHE 84 3.0 HA TYR 86 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 : 166 with multiple volume contributions : 66 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 76 with assignment : 217 with unique assignment : 168 with multiple assignment : 49 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 : 189 Atoms with eliminated volume contribution > 2.5: QD PHE 9 3.0 QD TYR 31 3.3 QD TYR 45 4.0 HE3 TRP 50 4.0 HD1 TRP 67 2.7 HE3 TRP 67 3.8 QD PHE 92 3.0 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1404 of 4896 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.38E+07 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3139 of 4896 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.77E+06 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 353 of 4896 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.49E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4896 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1339 of 4685 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.62E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 804 upper limits added, 0/6 at lower/upper bound, average 4.60 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 804 upper limits, 983 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 98 12.2% 4.00-4.99 A: 508 63.2% 5.00-5.99 A: 194 24.1% 6.00- A: 0 0.0% All: 804 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3017 of 4685 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" 1866 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, 1866 upper limits, 2177 assignments. - candid: caltab Distance constraints: -2.99 A: 246 13.2% 3.00-3.99 A: 1087 58.3% 4.00-4.99 A: 510 27.3% 5.00-5.99 A: 23 1.2% 6.00- A: 0 0.0% All: 1866 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 329 of 4685 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.72E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 151 upper limits added, 0/0 at lower/upper bound, average 4.25 A. - candid: write upl c13ar-cycle5.upl Distance constraint file "c13ar-cycle5.upl" written, 151 upper limits, 183 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.6% 3.00-3.99 A: 35 23.2% 4.00-4.99 A: 103 68.2% 5.00-5.99 A: 9 6.0% 6.00- A: 0 0.0% All: 151 100.0% - candid: distance delete 183 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 804 upper limits, 983 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1866 upper limits, 2177 assignments. - candid: distance unique 631 duplicate distance constraints deleted. - candid: read upl c13ar-cycle5.upl append Distance constraint file "c13ar-cycle5.upl" read, 151 upper limits, 183 assignments. - candid: distance unique 49 duplicate distance constraints deleted. - candid: distance multiple 591 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1550 upper limits, 1963 assignments. - candid: caltab Distance constraints: -2.99 A: 98 6.3% 3.00-3.99 A: 662 42.7% 4.00-4.99 A: 624 40.3% 5.00-5.99 A: 166 10.7% 6.00- A: 0 0.0% All: 1550 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, 1550 upper limits, 1963 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 = 168.437. Structure annealed in 38 s, f = 189.537. Structure annealed in 38 s, f = 155.994. Structure annealed in 38 s, f = 159.864. Structure annealed in 38 s, f = 152.868. Structure annealed in 38 s, f = 147.272. Structure annealed in 38 s, f = 154.621. Structure annealed in 38 s, f = 147.268. Structure annealed in 38 s, f = 154.111. Structure annealed in 38 s, f = 161.436. Structure annealed in 38 s, f = 163.874. Structure annealed in 38 s, f = 163.706. Structure annealed in 38 s, f = 147.188. Structure annealed in 38 s, f = 152.213. Structure annealed in 38 s, f = 158.366. Structure annealed in 38 s, f = 161.602. Structure annealed in 40 s, f = 591.073. Structure annealed in 41 s, f = 702.642. Structure annealed in 38 s, f = 152.550. Structure annealed in 38 s, f = 158.308. Structure annealed in 39 s, f = 153.111. Structure annealed in 39 s, f = 171.041. Structure annealed in 38 s, f = 155.149. Structure annealed in 38 s, f = 192.066. Structure annealed in 40 s, f = 626.639. Structure annealed in 38 s, f = 142.846. Structure annealed in 39 s, f = 163.163. Structure annealed in 38 s, f = 155.274. Structure annealed in 39 s, f = 162.469. Structure annealed in 38 s, f = 169.494. Structure annealed in 38 s, f = 152.332. Structure annealed in 38 s, f = 154.140. Structure annealed in 39 s, f = 157.643. Structure annealed in 38 s, f = 165.608. Structure annealed in 39 s, f = 158.346. Structure annealed in 38 s, f = 164.811. Structure annealed in 39 s, f = 159.212. Structure annealed in 38 s, f = 158.511. Structure annealed in 38 s, f = 175.507. Structure annealed in 38 s, f = 163.373. Structure annealed in 38 s, f = 150.838. Structure annealed in 37 s, f = 162.459. Structure annealed in 39 s, f = 159.044. Structure annealed in 38 s, f = 156.724. Structure annealed in 39 s, f = 157.918. Structure annealed in 38 s, f = 173.052. Structure annealed in 38 s, f = 148.028. Structure annealed in 38 s, f = 154.665. Structure annealed in 38 s, f = 152.949. Structure annealed in 38 s, f = 158.203. Structure annealed in 38 s, f = 140.768. Structure annealed in 40 s, f = 167.771. Structure annealed in 38 s, f = 155.645. Structure annealed in 39 s, f = 171.644. Structure annealed in 39 s, f = 147.363. Structure annealed in 38 s, f = 156.007. Structure annealed in 38 s, f = 152.780. Structure annealed in 37 s, f = 151.182. Structure annealed in 39 s, f = 159.513. Structure annealed in 39 s, f = 159.079. Structure annealed in 38 s, f = 158.676. Structure annealed in 39 s, f = 167.823. Structure annealed in 38 s, f = 183.423. Structure annealed in 38 s, f = 143.439. Structure annealed in 38 s, f = 192.659. Structure annealed in 38 s, f = 163.039. Structure annealed in 38 s, f = 153.111. Structure annealed in 39 s, f = 149.334. Structure annealed in 38 s, f = 154.584. Structure annealed in 39 s, f = 160.900. Structure annealed in 39 s, f = 173.842. Structure annealed in 39 s, f = 149.588. Structure annealed in 38 s, f = 162.345. Structure annealed in 38 s, f = 138.066. Structure annealed in 38 s, f = 144.388. Structure annealed in 38 s, f = 159.790. Structure annealed in 38 s, f = 204.828. Structure annealed in 38 s, f = 149.604. Structure annealed in 38 s, f = 157.357. Structure annealed in 39 s, f = 159.132. Structure annealed in 38 s, f = 164.735. Structure annealed in 38 s, f = 164.229. Structure annealed in 38 s, f = 143.632. Structure annealed in 38 s, f = 155.922. Structure annealed in 39 s, f = 150.214. Structure annealed in 38 s, f = 148.754. Structure annealed in 38 s, f = 165.004. Structure annealed in 38 s, f = 143.626. Structure annealed in 40 s, f = 669.055. Structure annealed in 38 s, f = 139.616. Structure annealed in 38 s, f = 148.052. Structure annealed in 38 s, f = 166.748. Structure annealed in 39 s, f = 168.301. Structure annealed in 39 s, f = 150.729. Structure annealed in 38 s, f = 147.504. Structure annealed in 39 s, f = 174.340. Structure annealed in 38 s, f = 165.453. Structure annealed in 37 s, f = 146.129. Structure annealed in 37 s, f = 170.641. Structure annealed in 38 s, f = 159.831. 100 structures finished in 501 s (5 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 138.07 279 106.5 1.08 61 46.8 0.64 48 1073.8136.92 2 139.62 299 109.5 1.22 68 46.4 0.73 47 1036.4136.18 3 140.77 288 106.5 1.35 65 48.6 0.76 46 1045.4135.48 4 142.85 294 110.8 1.18 68 50.7 0.79 42 1039.8136.95 5 143.44 301 114.9 1.22 53 47.8 0.55 47 1068.8136.02 6 143.63 292 115.1 1.20 74 51.6 0.61 43 1001.1133.79 7 143.63 310 114.2 1.21 63 49.3 0.72 50 1079.7135.50 8 144.39 294 111.9 1.09 62 49.8 0.72 42 1080.4136.30 9 146.13 289 113.9 1.15 59 50.2 0.66 40 1042.7133.97 10 147.19 324 119.4 1.26 79 52.3 0.73 49 1032.0134.18 11 147.27 315 118.2 1.30 77 55.0 0.70 41 1038.7136.50 12 147.27 308 115.4 1.05 71 52.1 0.74 45 1083.3136.60 13 147.36 310 117.0 1.14 76 55.2 0.68 46 1021.9135.59 14 147.50 288 112.6 1.24 66 51.2 0.68 49 1055.6135.45 15 148.03 322 121.7 1.16 67 51.2 0.74 42 986.9135.57 16 148.05 303 118.2 1.23 76 52.9 0.53 46 1049.1132.60 17 148.74 324 118.1 1.27 70 54.5 0.70 43 1081.6136.73 18 149.33 301 116.0 1.28 69 53.3 0.59 48 1155.0134.83 19 149.59 306 118.3 1.31 76 54.4 0.90 44 1069.6133.89 20 149.60 299 120.7 1.04 75 53.2 0.64 36 986.1132.82 Ave 145.62 302 114.9 1.20 69 51.3 0.69 45 1051.4135.29 +/- 3.32 12 4.2 0.08 7 2.6 0.08 3 37.6 1.30 Min 138.07 279 106.5 1.04 53 46.4 0.53 36 986.1132.60 Max 149.60 324 121.7 1.35 79 55.2 0.90 50 1155.0136.95 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, 1550 upper limits, 1963 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 : 802 with multiple volume contributions : 210 eliminated by violation filter : 0 Peaks: selected : 1151 without assignment : 144 with assignment : 1007 with unique assignment : 838 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 : 904 Atoms with eliminated volume contribution > 2.5: HN MET 10 3.3 HN PHE 32 2.8 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 3.6 HA ASP- 78 4.8 HN TYR 86 2.9 HN ASP- 87 4.9 HN ASP- 89 4.0 HE ARG+ 90 2.9 HN PHE 92 3.0 HN MET 101 3.9 Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 1826 with multiple volume contributions : 362 eliminated by violation filter : 0 Peaks: selected : 2603 without assignment : 174 with assignment : 2429 with unique assignment : 2033 with multiple assignment : 396 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 : 1580 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QE MET 10 3.0 HA PRO 12 2.8 QD1 LEU 22 3.0 HD22 ASN 29 4.0 QG1 VAL 40 2.9 QG2 VAL 52 3.4 HG3 MET 54 2.8 HA THR 64 3.6 QG2 VAL 65 2.9 HN LEU 76 2.5 QD1 LEU 76 3.5 HG3 GLN 83 2.8 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 4.0 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 : 175 with multiple volume contributions : 57 eliminated by violation filter : 0 Peaks: selected : 293 without assignment : 76 with assignment : 217 with unique assignment : 177 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 : 189 Atoms with eliminated volume contribution > 2.5: QD PHE 9 3.0 QE PHE 9 3.0 QD TYR 31 3.3 QD TYR 45 4.0 HE3 TRP 50 4.0 HD1 TRP 67 2.7 HE3 TRP 67 3.8 - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1340 of 4726 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.47E+08 set for 1953 atoms. - candid: peaks select " ** list=2" 2603 of 4047 peaks, 3047 of 4726 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.93E+07 set for 1953 atoms. - candid: peaks select " ** list=3" 293 of 4047 peaks, 339 of 4726 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.93E+08 set for 1953 atoms. - candid: peaks unassign ** Assignment of 4726 peaks deleted. - candid: peaks select ** 4047 of 4047 peaks, 4047 of 4047 assignments selected. - candid: peaks select " ** list=1" 1151 of 4047 peaks, 1288 of 4578 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.62E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 792 upper limits added, 0/142 at lower/upper bound, average 4.93 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 792 upper limits, 920 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 31 3.9% 4.00-4.99 A: 359 45.3% 5.00-5.99 A: 400 50.5% 6.00- A: 0 0.0% All: 792 100.0% - candid: peaks select " ** list=2" 2603 of 4047 peaks, 2965 of 4578 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.75E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1897 upper limits added, 13/23 at lower/upper bound, average 4.04 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1897 upper limits, 2156 assignments. - candid: caltab Distance constraints: -2.99 A: 104 5.5% 3.00-3.99 A: 761 40.1% 4.00-4.99 A: 931 49.1% 5.00-5.99 A: 101 5.3% 6.00- A: 0 0.0% All: 1897 100.0% - candid: peaks select " ** list=3" 293 of 4047 peaks, 325 of 4578 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.14E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 150 upper limits added, 0/2 at lower/upper bound, average 4.53 A. - candid: write upl c13ar-cycle6.upl Distance constraint file "c13ar-cycle6.upl" written, 150 upper limits, 178 assignments. - candid: caltab Distance constraints: -2.99 A: 4 2.7% 3.00-3.99 A: 15 10.0% 4.00-4.99 A: 100 66.7% 5.00-5.99 A: 31 20.7% 6.00- A: 0 0.0% All: 150 100.0% - candid: distance delete 178 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 792 upper limits, 920 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1897 upper limits, 2156 assignments. - candid: distance unique 671 duplicate distance constraints deleted. - candid: read upl c13ar-cycle6.upl append Distance constraint file "c13ar-cycle6.upl" read, 150 upper limits, 178 assignments. - candid: distance unique 53 duplicate distance constraints deleted. - candid: distance multiple 696 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1419 upper limits, 1735 assignments. - candid: caltab Distance constraints: -2.99 A: 35 2.5% 3.00-3.99 A: 363 25.6% 4.00-4.99 A: 674 47.5% 5.00-5.99 A: 347 24.5% 6.00- A: 0 0.0% All: 1419 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, 1419 upper limits, 1735 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 = 473.728. Structure annealed in 36 s, f = 124.520. Structure annealed in 36 s, f = 104.748. Structure annealed in 36 s, f = 105.997. Structure annealed in 36 s, f = 112.318. Structure annealed in 36 s, f = 101.853. Structure annealed in 36 s, f = 119.612. Structure annealed in 36 s, f = 104.253. Structure annealed in 36 s, f = 114.912. Structure annealed in 36 s, f = 102.384. Structure annealed in 36 s, f = 106.184. Structure annealed in 36 s, f = 103.912. Structure annealed in 37 s, f = 105.456. Structure annealed in 36 s, f = 106.992. Structure annealed in 36 s, f = 102.623. Structure annealed in 36 s, f = 101.028. Structure annealed in 36 s, f = 115.119. Structure annealed in 36 s, f = 120.970. Structure annealed in 36 s, f = 127.847. Structure annealed in 36 s, f = 119.081. Structure annealed in 36 s, f = 107.464. Structure annealed in 37 s, f = 104.194. Structure annealed in 36 s, f = 108.506. Structure annealed in 36 s, f = 104.630. Structure annealed in 36 s, f = 105.193. Structure annealed in 36 s, f = 129.802. Structure annealed in 37 s, f = 108.910. Structure annealed in 36 s, f = 109.082. Structure annealed in 37 s, f = 105.219. Structure annealed in 36 s, f = 108.095. Structure annealed in 37 s, f = 119.156. Structure annealed in 37 s, f = 100.918. Structure annealed in 36 s, f = 107.238. Structure annealed in 36 s, f = 101.534. Structure annealed in 35 s, f = 116.109. Structure annealed in 36 s, f = 111.059. Structure annealed in 39 s, f = 583.304. Structure annealed in 36 s, f = 105.753. Structure annealed in 36 s, f = 104.971. Structure annealed in 36 s, f = 106.436. Structure annealed in 36 s, f = 104.060. Structure annealed in 36 s, f = 101.322. Structure annealed in 36 s, f = 110.682. Structure annealed in 36 s, f = 107.071. Structure annealed in 37 s, f = 105.784. Structure annealed in 37 s, f = 103.010. Structure annealed in 36 s, f = 114.741. Structure annealed in 36 s, f = 107.991. Structure annealed in 36 s, f = 106.203. Structure annealed in 36 s, f = 105.714. Structure annealed in 36 s, f = 108.650. Structure annealed in 36 s, f = 101.730. Structure annealed in 36 s, f = 109.220. Structure annealed in 37 s, f = 121.071. Structure annealed in 37 s, f = 108.156. Structure annealed in 37 s, f = 104.828. Structure annealed in 36 s, f = 106.324. Structure annealed in 38 s, f = 477.429. Structure annealed in 36 s, f = 111.498. Structure annealed in 36 s, f = 107.458. Structure annealed in 36 s, f = 115.438. Structure annealed in 36 s, f = 106.055. Structure annealed in 37 s, f = 109.781. Structure annealed in 36 s, f = 118.271. Structure annealed in 36 s, f = 107.107. Structure annealed in 38 s, f = 471.099. Structure annealed in 36 s, f = 117.719. Structure annealed in 36 s, f = 108.907. Structure annealed in 36 s, f = 101.531. Structure annealed in 36 s, f = 110.049. Structure annealed in 36 s, f = 109.257. Structure annealed in 36 s, f = 108.897. Structure annealed in 36 s, f = 103.512. Structure annealed in 36 s, f = 106.327. Structure annealed in 38 s, f = 490.315. Structure annealed in 36 s, f = 109.504. Structure annealed in 36 s, f = 111.152. Structure annealed in 37 s, f = 111.394. Structure annealed in 37 s, f = 105.509. Structure annealed in 36 s, f = 108.439. Structure annealed in 36 s, f = 115.072. Structure annealed in 36 s, f = 104.569. Structure annealed in 39 s, f = 534.836. Structure annealed in 36 s, f = 107.213. Structure annealed in 37 s, f = 106.706. Structure annealed in 36 s, f = 126.285. Structure annealed in 36 s, f = 120.888. Structure annealed in 36 s, f = 107.475. Structure annealed in 36 s, f = 106.299. Structure annealed in 36 s, f = 105.780. Structure annealed in 36 s, f = 105.577. Structure annealed in 36 s, f = 107.000. Structure annealed in 37 s, f = 107.931. Structure annealed in 37 s, f = 102.232. Structure annealed in 36 s, f = 109.295. Structure annealed in 36 s, f = 109.779. Structure annealed in 36 s, f = 109.820. Structure annealed in 29 s, f = 115.821. Structure annealed in 35 s, f = 110.393. Structure annealed in 29 s, f = 119.663. 100 structures finished in 472 s (4 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 100.92 143 53.4 1.37 31 31.4 0.69 33 909.5137.82 2 101.03 166 58.9 1.34 25 29.1 0.72 30 852.0137.19 3 101.32 173 60.6 1.24 31 32.8 0.69 24 825.4139.32 4 101.53 157 55.3 1.35 25 28.0 0.73 37 922.5137.38 5 101.53 154 58.0 1.48 23 29.5 0.61 35 934.7140.75 6 101.73 175 58.9 1.33 35 33.5 0.62 39 946.0139.01 7 101.85 175 59.0 1.27 30 30.0 0.65 36 931.5140.62 8 102.23 160 55.8 1.32 36 32.7 0.71 33 922.2139.25 9 102.38 167 61.2 1.29 25 31.6 0.63 33 873.6139.16 10 102.62 166 59.9 1.26 27 30.7 0.74 34 903.3139.70 11 103.01 164 59.3 1.39 30 30.6 0.61 28 887.8139.84 12 103.51 174 60.3 1.54 36 33.1 0.83 33 889.7137.43 13 103.91 166 59.2 1.39 36 32.6 0.79 33 888.0137.54 14 104.06 178 61.4 1.23 32 33.5 0.60 34 877.0138.48 15 104.19 156 56.5 1.37 32 32.6 0.77 41 967.9139.53 16 104.25 166 59.2 1.40 32 32.6 0.68 34 936.6139.47 17 104.57 163 57.4 1.56 47 34.5 0.76 40 948.8137.02 18 104.63 166 60.0 1.29 35 32.8 0.66 38 935.9138.59 19 104.75 174 60.2 1.28 36 35.3 0.66 34 902.0137.73 20 104.83 186 62.6 1.84 28 32.4 0.74 32 928.4139.75 Ave 102.94 166 58.8 1.38 32 32.0 0.70 34 909.1138.78 +/- 1.34 9 2.2 0.14 5 1.8 0.06 4 34.4 1.12 Min 100.92 143 53.4 1.23 23 28.0 0.60 24 825.4137.02 Max 104.83 186 62.6 1.84 47 35.3 0.83 41 967.9140.75 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, 1419 upper limits, 1735 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 : 1006 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 1151 without assignment : 163 with assignment : 988 with unique assignment : 988 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 : 885 Atoms with eliminated volume contribution > 2.5: HN GLU- 6 3.0 HN VAL 7 3.0 HN PHE 9 2.5 HN MET 10 3.8 HN GLU- 16 3.0 HN PHE 32 2.5 HB THR 51 3.0 HN ARG+ 57 3.0 HN LYS+ 60 2.5 HN PHE 62 2.9 HN LEU 63 3.9 HN PHE 70 3.9 HN GLU- 77 3.6 HN ASP- 78 3.4 HA ASP- 78 4.8 HN LEU 82 3.5 HN ASP- 87 4.9 HN ASP- 89 4.2 HE ARG+ 90 3.0 HN PHE 92 2.5 HN MET 101 2.8 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 : 2182 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 2603 without assignment : 183 with assignment : 2420 with unique assignment : 2420 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 : 1571 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 2.9 QE MET 10 2.5 HA PRO 12 2.7 QD1 LEU 22 2.6 HD21 ASN 29 2.7 HD22 ASN 29 4.0 QG2 ILE 38 3.4 QG1 VAL 40 3.1 HA THR 64 3.6 QG2 VAL 65 3.0 QD1 LEU 76 3.0 HN PHE 84 3.0 HA TYR 86 3.0 HD2 ARG+ 88 4.8 QD1 ILE 96 2.9 Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 228 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 293 without assignment : 83 with assignment : 210 with unique assignment : 210 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 : 182 Atoms with eliminated volume contribution > 2.5: QD PHE 9 3.1 QD PHE 36 2.9 QD TYR 45 3.0 HE3 TRP 50 4.0 HE3 TRP 67 3.9 QD PHE 92 3.2 HE1 HIS 99 2.9 - 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 3.84E+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 1.12E+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 4.45E+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, 869 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 2.55E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=1" 765 upper limits added, 0/117 at lower/upper bound, average 4.90 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 765 upper limits, 765 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 35 4.6% 4.00-4.99 A: 362 47.3% 5.00-5.99 A: 366 47.8% 6.00- A: 0 0.0% All: 765 100.0% - 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, 2252 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 2603 peaks, 849 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.27E+06 set for 1953 atoms. - candid: peaks calibrate " ** list=2" 1885 upper limits added, 12/23 at lower/upper bound, average 4.08 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 1885 upper limits, 1885 assignments. - candid: caltab Distance constraints: -2.99 A: 95 5.0% 3.00-3.99 A: 718 38.1% 4.00-4.99 A: 963 51.1% 5.00-5.99 A: 109 5.8% 6.00- A: 0 0.0% All: 1885 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, 169 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 1.35E+07 set for 1953 atoms. - candid: peaks calibrate " ** list=3" 141 upper limits added, 0/7 at lower/upper bound, average 4.64 A. - candid: write upl c13ar-cycle7.upl Distance constraint file "c13ar-cycle7.upl" written, 141 upper limits, 141 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.7% 3.00-3.99 A: 11 7.8% 4.00-4.99 A: 88 62.4% 5.00-5.99 A: 41 29.1% 6.00- A: 0 0.0% All: 141 100.0% - candid: distance delete 141 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 765 upper limits, 765 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 1885 upper limits, 1885 assignments. - candid: distance unique 792 duplicate distance constraints deleted. - candid: read upl c13ar-cycle7.upl append Distance constraint file "c13ar-cycle7.upl" read, 141 upper limits, 141 assignments. - candid: distance unique 61 duplicate distance constraints deleted. - candid: distance multiple 646 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1292 upper limits, 1292 assignments. - candid: caltab Distance constraints: -2.99 A: 30 2.3% 3.00-3.99 A: 332 25.7% 4.00-4.99 A: 619 47.9% 5.00-5.99 A: 311 24.1% 6.00- A: 0 0.0% All: 1292 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, 1292 upper limits, 1292 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 = 510.683. Structure annealed in 34 s, f = 115.583. Structure annealed in 34 s, f = 118.021. Structure annealed in 34 s, f = 117.401. Structure annealed in 34 s, f = 120.850. Structure annealed in 34 s, f = 124.393. Structure annealed in 34 s, f = 119.277. Structure annealed in 34 s, f = 127.347. Structure annealed in 34 s, f = 121.401. Structure annealed in 34 s, f = 126.291. Structure annealed in 34 s, f = 137.145. Structure annealed in 34 s, f = 118.463. Structure annealed in 34 s, f = 115.065. Structure annealed in 34 s, f = 114.908. Structure annealed in 34 s, f = 128.403. Structure annealed in 34 s, f = 117.740. Structure annealed in 34 s, f = 121.825. Structure annealed in 34 s, f = 125.526. Structure annealed in 34 s, f = 131.472. Structure annealed in 34 s, f = 118.162. Structure annealed in 34 s, f = 117.190. Structure annealed in 34 s, f = 122.831. Structure annealed in 34 s, f = 133.847. Structure annealed in 36 s, f = 568.972. Structure annealed in 33 s, f = 127.660. Structure annealed in 34 s, f = 119.322. Structure annealed in 33 s, f = 122.899. Structure annealed in 34 s, f = 119.923. Structure annealed in 34 s, f = 137.560. Structure annealed in 34 s, f = 122.528. Structure annealed in 34 s, f = 118.730. Structure annealed in 37 s, f = 591.803. Structure annealed in 33 s, f = 123.541. Structure annealed in 34 s, f = 126.700. Structure annealed in 34 s, f = 121.939. Structure annealed in 34 s, f = 115.358. Structure annealed in 34 s, f = 123.020. Structure annealed in 34 s, f = 137.601. Structure annealed in 34 s, f = 126.367. Structure annealed in 34 s, f = 117.069. Structure annealed in 33 s, f = 123.609. Structure annealed in 34 s, f = 124.778. Structure annealed in 33 s, f = 128.000. Structure annealed in 34 s, f = 128.561. Structure annealed in 36 s, f = 493.676. Structure annealed in 34 s, f = 129.801. Structure annealed in 35 s, f = 128.534. Structure annealed in 34 s, f = 123.445. Structure annealed in 36 s, f = 623.098. Structure annealed in 34 s, f = 123.944. Structure annealed in 34 s, f = 117.317. Structure annealed in 34 s, f = 123.474. Structure annealed in 34 s, f = 147.227. Structure annealed in 34 s, f = 126.018. Structure annealed in 34 s, f = 123.342. Structure annealed in 34 s, f = 117.316. Structure annealed in 34 s, f = 121.832. Structure annealed in 34 s, f = 113.837. Structure annealed in 34 s, f = 124.873. Structure annealed in 34 s, f = 124.592. Structure annealed in 34 s, f = 115.705. Structure annealed in 34 s, f = 124.816. Structure annealed in 34 s, f = 120.273. Structure annealed in 34 s, f = 117.079. Structure annealed in 34 s, f = 125.624. Structure annealed in 33 s, f = 125.249. Structure annealed in 34 s, f = 128.136. Structure annealed in 34 s, f = 123.836. Structure annealed in 34 s, f = 125.015. Structure annealed in 36 s, f = 542.089. Structure annealed in 35 s, f = 126.569. Structure annealed in 34 s, f = 140.762. Structure annealed in 34 s, f = 119.127. Structure annealed in 34 s, f = 126.827. Structure annealed in 34 s, f = 125.543. Structure annealed in 34 s, f = 121.185. Structure annealed in 34 s, f = 118.284. Structure annealed in 36 s, f = 597.163. Structure annealed in 35 s, f = 122.969. Structure annealed in 34 s, f = 123.702. Structure annealed in 34 s, f = 114.787. Structure annealed in 34 s, f = 123.694. Structure annealed in 34 s, f = 126.279. Structure annealed in 34 s, f = 116.391. Structure annealed in 34 s, f = 120.586. Structure annealed in 34 s, f = 133.626. Structure annealed in 33 s, f = 122.434. Structure annealed in 34 s, f = 130.863. Structure annealed in 33 s, f = 121.734. Structure annealed in 33 s, f = 122.613. Structure annealed in 34 s, f = 124.565. Structure annealed in 34 s, f = 118.821. Structure annealed in 34 s, f = 141.288. Structure annealed in 34 s, f = 115.392. Structure annealed in 34 s, f = 117.878. Structure annealed in 34 s, f = 116.202. Structure annealed in 34 s, f = 119.279. Structure annealed in 33 s, f = 116.790. Structure annealed in 27 s, f = 121.060. Structure annealed in 28 s, f = 131.438. 100 structures finished in 441 s (4 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 113.84 189 71.2 1.64 38 35.9 0.60 35 908.9141.89 2 114.79 183 70.8 1.68 38 34.6 0.59 42 964.3140.37 3 114.91 175 69.9 1.74 40 35.3 0.61 40 953.8140.06 4 115.07 184 72.8 1.71 36 35.5 0.65 38 903.6141.20 5 115.36 182 71.7 1.64 47 38.1 0.56 36 934.3140.63 6 115.39 182 70.7 1.66 36 34.3 0.60 38 956.3137.79 7 115.58 175 70.4 1.70 44 36.9 0.63 41 934.2141.93 8 115.70 184 73.8 1.69 35 35.2 0.59 43 945.2136.22 9 116.20 189 71.9 1.69 42 36.7 0.59 44 959.5140.94 10 116.39 191 75.3 1.70 32 33.3 0.55 47 1019.4136.75 11 116.79 179 71.8 1.69 39 35.2 0.66 45 939.6138.33 12 117.07 209 78.7 1.66 39 37.0 0.59 42 986.5140.20 13 117.08 195 74.4 1.72 43 36.7 0.54 40 959.2140.73 14 117.19 189 74.0 1.69 42 36.9 0.63 44 1006.9140.33 15 117.32 206 76.1 1.69 45 37.1 0.54 39 981.7142.19 16 117.32 176 71.5 1.67 47 40.1 0.65 42 967.3140.55 17 117.40 182 72.8 1.66 43 37.5 0.70 39 966.0136.62 18 117.74 188 74.4 1.69 47 37.6 0.66 36 944.4141.59 19 117.88 185 73.6 1.72 40 36.2 0.56 45 954.1140.30 20 118.02 185 75.1 1.68 36 34.5 0.68 41 970.1135.17 Ave 116.35 186 73.0 1.69 40 36.2 0.61 41 957.8139.69 +/- 1.17 9 2.2 0.02 4 1.5 0.05 3 27.5 2.05 Min 113.84 175 69.9 1.64 32 33.3 0.54 35 903.6135.17 Max 118.02 209 78.7 1.74 47 40.1 0.70 47 1019.4142.19 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 20:04:48