26-Jan-2005 12:46:48 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 "znf42.seq" read, 94 residues. cyana> cyana> cyana> - CANDID: candid peaks=n15no,c13no,c13ar prot=znf42 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13ar prot=znf42 ------------------------------------------------------------ Peak list : n15no Proton list: znf42 - peakcheck: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HG3 ARG+ 44 -0.750 -0.720 3.300 NE ARG+ 44 113.446 78.960 89.300 NE ARG+ 48 118.117 78.960 89.300 QB ALA 61 1.893 -0.020 1.770 HH2 TRP 72 7.397 5.680 7.360 CG LYS+ 80 27.954 20.900 26.440 CA MET 83 60.593 51.580 59.700 HA MET 83 3.662 3.720 5.950 CA LEU 84 59.701 49.600 59.500 CA PRO 98 66.363 59.500 66.300 CA PRO 112 66.416 59.500 66.300 CG PRO 112 28.602 24.100 28.600 12 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: znf42 - peakcheck: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 3513 peaks, 1018 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: znf42 - peakcheck: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - peakcheck: read peaks c13ar Peak list "c13ar.peaks" read, 281 peaks, 17 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 5406 of 19092 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.43E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1153 upper limits added, 12/2 at lower/upper bound, average 3.96 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 1153 upper limits, 5250 assignments. - candid: caltab Distance constraints: -2.99 A: 58 5.0% 3.00-3.99 A: 578 50.1% 4.00-4.99 A: 446 38.7% 5.00-5.99 A: 71 6.2% 6.00- A: 0 0.0% All: 1153 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 12597 of 19092 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 8.22E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 3042 upper limits added, 69/11 at lower/upper bound, average 3.69 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 3042 upper limits, 11979 assignments. - candid: caltab Distance constraints: -2.99 A: 454 14.9% 3.00-3.99 A: 1603 52.7% 4.00-4.99 A: 932 30.6% 5.00-5.99 A: 53 1.7% 6.00- A: 0 0.0% All: 3042 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 1089 of 19092 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 4.85E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 255 upper limits added, 5/0 at lower/upper bound, average 3.44 A. - candid: write upl c13ar-cycle1.upl Distance constraint file "c13ar-cycle1.upl" written, 255 upper limits, 1063 assignments. - candid: caltab Distance constraints: -2.99 A: 42 16.5% 3.00-3.99 A: 188 73.7% 4.00-4.99 A: 25 9.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 255 100.0% - candid: distance delete 1063 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 1153 upper limits, 5250 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 3042 upper limits, 11979 assignments. - candid: distance unique 67 duplicate distance constraints deleted. - candid: read upl c13ar-cycle1.upl append Distance constraint file "c13ar-cycle1.upl" read, 255 upper limits, 1063 assignments. - candid: distance unique 2 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 817 of 4381 distance constraints, 3109 of 18104 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 817 constraints: 1 unchanged, 816 combined, 0 deleted. - candid: distance select "*, *" 4381 of 4381 distance constraints, 21272 of 21272 assignments selected. - candid: distance multiple 972 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 3409 upper limits, 17974 assignments. - candid: caltab Distance constraints: -2.99 A: 407 11.9% 3.00-3.99 A: 2016 59.1% 4.00-4.99 A: 926 27.2% 5.00-5.99 A: 60 1.8% 6.00- A: 0 0.0% All: 3409 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 3409 upper limits, 17974 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 87 s, f = 1234.16. Structure annealed in 123 s, f = 1192.99. Structure annealed in 122 s, f = 871.288. Structure annealed in 121 s, f = 993.183. Structure annealed in 121 s, f = 951.706. Structure annealed in 125 s, f = 1449.43. Structure annealed in 123 s, f = 1086.29. Structure annealed in 122 s, f = 889.747. Structure annealed in 123 s, f = 1098.17. Structure annealed in 120 s, f = 870.093. Structure annealed in 121 s, f = 862.669. Structure annealed in 122 s, f = 845.835. Structure annealed in 121 s, f = 819.152. Structure annealed in 122 s, f = 1292.69. Structure annealed in 122 s, f = 1093.01. Structure annealed in 86 s, f = 832.847. Structure annealed in 120 s, f = 857.929. Structure annealed in 119 s, f = 822.340. Structure annealed in 121 s, f = 825.744. Structure annealed in 118 s, f = 720.803. Structure annealed in 120 s, f = 900.347. Structure annealed in 120 s, f = 788.536. Structure annealed in 122 s, f = 963.297. Structure annealed in 120 s, f = 774.195. Structure annealed in 121 s, f = 824.570. Structure annealed in 123 s, f = 1056.90. Structure annealed in 120 s, f = 847.391. Structure annealed in 120 s, f = 684.651. Structure annealed in 121 s, f = 1004.92. Structure annealed in 123 s, f = 1293.89. Structure annealed in 88 s, f = 1243.40. Structure annealed in 118 s, f = 862.908. Structure annealed in 124 s, f = 1490.13. Structure annealed in 120 s, f = 923.505. Structure annealed in 121 s, f = 954.288. Structure annealed in 121 s, f = 946.850. Structure annealed in 122 s, f = 912.423. Structure annealed in 120 s, f = 863.473. Structure annealed in 122 s, f = 848.709. Structure annealed in 122 s, f = 760.357. Structure annealed in 121 s, f = 842.860. Structure annealed in 122 s, f = 803.262. Structure annealed in 121 s, f = 948.537. Structure annealed in 122 s, f = 906.841. Structure annealed in 122 s, f = 885.637. Structure annealed in 86 s, f = 962.862. Structure annealed in 86 s, f = 878.640. Structure annealed in 119 s, f = 768.299. Structure annealed in 122 s, f = 1293.66. Structure annealed in 122 s, f = 923.598. Structure annealed in 122 s, f = 903.006. Structure annealed in 120 s, f = 812.739. Structure annealed in 121 s, f = 955.097. Structure annealed in 124 s, f = 1606.66. Structure annealed in 123 s, f = 1310.23. Structure annealed in 121 s, f = 905.361. Structure annealed in 121 s, f = 807.008. Structure annealed in 121 s, f = 796.327. Structure annealed in 121 s, f = 830.715. Structure annealed in 123 s, f = 1025.68. Structure annealed in 123 s, f = 1092.77. Structure annealed in 87 s, f = 1162.68. Structure annealed in 119 s, f = 777.410. Structure annealed in 121 s, f = 1280.05. Structure annealed in 122 s, f = 1037.95. Structure annealed in 121 s, f = 781.132. Structure annealed in 123 s, f = 1294.65. Structure annealed in 123 s, f = 1292.88. Structure annealed in 123 s, f = 1066.22. Structure annealed in 124 s, f = 1211.56. Structure annealed in 122 s, f = 880.923. Structure annealed in 122 s, f = 966.330. Structure annealed in 122 s, f = 893.767. Structure annealed in 121 s, f = 1047.99. Structure annealed in 122 s, f = 935.277. Structure annealed in 125 s, f = 1381.24. Structure annealed in 86 s, f = 1047.22. Structure annealed in 119 s, f = 784.641. Structure annealed in 119 s, f = 912.291. Structure annealed in 121 s, f = 943.062. Structure annealed in 123 s, f = 956.492. Structure annealed in 87 s, f = 865.601. Structure annealed in 122 s, f = 1075.63. Structure annealed in 123 s, f = 1477.52. Structure annealed in 122 s, f = 1074.00. Structure annealed in 121 s, f = 950.650. Structure annealed in 121 s, f = 763.190. Structure annealed in 121 s, f = 760.779. Structure annealed in 125 s, f = 1448.12. Structure annealed in 123 s, f = 1130.08. Structure annealed in 123 s, f = 1057.02. Structure annealed in 120 s, f = 1099.13. Structure annealed in 86 s, f = 777.409. Structure annealed in 119 s, f = 845.697. Structure annealed in 117 s, f = 778.351. Structure annealed in 122 s, f = 1197.71. Structure annealed in 90 s, f = 1087.82. Structure annealed in 120 s, f = 905.504. Structure annealed in 122 s, f = 992.770. Structure annealed in 123 s, f = 1387.09. 100 structures finished in 855 s (8 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 684.65 54 512.1 3.50 360 183.7 1.18 62 1293.9101.83 2 720.80 57 534.7 3.57 392 198.1 1.13 63 1141.0 66.78 3 760.21 46 551.1 3.47 450 235.0 1.11 71 1390.4 68.63 4 760.78 52 538.8 3.35 436 227.5 1.09 74 1552.4 92.86 5 763.18 52 554.1 3.76 444 224.6 1.25 71 1385.1 75.98 6 768.30 55 557.9 4.18 386 195.0 1.03 69 1190.5 49.76 7 774.20 58 558.2 3.50 464 231.4 0.96 65 1251.8 83.23 8 777.41 51 524.0 3.82 392 209.2 1.19 67 1486.0 95.29 9 777.41 56 562.1 3.62 426 216.1 1.00 72 1411.6 70.96 10 778.35 54 551.9 3.71 422 222.7 1.13 74 1397.0 78.88 11 781.13 53 567.6 3.52 447 230.1 1.12 63 1225.7 67.58 12 784.64 56 550.5 3.34 412 216.0 1.12 68 1288.1 98.16 13 788.54 60 550.8 3.92 423 216.6 1.06 69 1447.1 95.33 14 796.33 51 563.6 3.30 473 238.2 1.09 68 1371.4 87.34 15 803.26 50 580.2 3.33 439 224.0 1.02 70 1498.8 96.83 16 807.01 57 565.9 4.25 456 238.0 1.00 67 1245.2 96.36 17 812.74 57 561.1 3.93 494 242.0 1.15 73 1393.1 78.78 18 819.15 68 584.2 3.81 377 199.3 0.92 63 1302.5 82.86 19 822.34 62 580.7 3.82 409 217.0 1.03 66 1251.9 69.80 20 824.57 65 563.5 3.60 494 254.0 1.02 65 1232.9 93.22 Ave 780.25 56 555.7 3.67 430 220.9 1.08 68 1337.8 82.52 +/- 33.05 5 17.6 0.26 36 17.1 0.08 4 108.9 13.58 Min 684.65 46 512.1 3.30 360 183.7 0.92 62 1141.0 49.76 Max 824.57 68 584.2 4.25 494 254.0 1.25 74 1552.4101.83 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 znf42.seq Sequence file "znf42.seq" read, 94 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, 3409 upper limits, 17974 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 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 : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 343 with multiple volume contributions : 845 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 35 with assignment : 1258 with unique assignment : 424 with multiple assignment : 834 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1159 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.6 HN SER 79 3.0 HN GLN 82 4.0 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 953 with multiple volume contributions : 2155 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 71 with assignment : 3442 with unique assignment : 1226 with multiple assignment : 2216 with reference assignment : 1018 with identical reference assignment : 478 with compatible reference assignment : 535 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2424 Atoms with eliminated volume contribution > 2.5: HE22 GLN 64 3.0 HB3 LEU 73 3.8 HN GLU- 85 3.1 HB VAL 88 2.6 HN GLU- 114 2.6 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 64 with multiple volume contributions : 198 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 7 with assignment : 274 with unique assignment : 81 with multiple assignment : 193 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 257 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 3319 of 12624 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.72E+06 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 8500 of 12624 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 805 of 12624 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.25E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 12624 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 3139 of 12054 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.30E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1137 upper limits added, 8/49 at lower/upper bound, average 4.31 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 1137 upper limits, 2967 assignments. - candid: caltab Distance constraints: -2.99 A: 19 1.7% 3.00-3.99 A: 413 36.3% 4.00-4.99 A: 453 39.8% 5.00-5.99 A: 252 22.2% 6.00- A: 0 0.0% All: 1137 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 8169 of 12054 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.36E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2997 upper limits added, 24/33 at lower/upper bound, average 4.00 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 2997 upper limits, 7506 assignments. - candid: caltab Distance constraints: -2.99 A: 239 8.0% 3.00-3.99 A: 1317 43.9% 4.00-4.99 A: 1155 38.5% 5.00-5.99 A: 285 9.5% 6.00- A: 0 0.0% All: 2997 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 746 of 12054 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.31E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 252 upper limits added, 0/3 at lower/upper bound, average 4.45 A. - candid: write upl c13ar-cycle2.upl Distance constraint file "c13ar-cycle2.upl" written, 252 upper limits, 717 assignments. - candid: caltab Distance constraints: -2.99 A: 5 2.0% 3.00-3.99 A: 49 19.4% 4.00-4.99 A: 150 59.5% 5.00-5.99 A: 48 19.0% 6.00- A: 0 0.0% All: 252 100.0% - candid: distance delete 717 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 1137 upper limits, 2967 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 2997 upper limits, 7506 assignments. - candid: distance unique 253 duplicate distance constraints deleted. - candid: read upl c13ar-cycle2.upl append Distance constraint file "c13ar-cycle2.upl" read, 252 upper limits, 717 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 724 of 4119 distance constraints, 1990 of 10837 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 724 constraints: 0 unchanged, 724 combined, 0 deleted. - candid: distance select "*, *" 4119 of 4119 distance constraints, 12827 of 12827 assignments selected. - candid: distance multiple 1008 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 3111 upper limits, 10628 assignments. - candid: caltab Distance constraints: -2.99 A: 125 4.0% 3.00-3.99 A: 1370 44.0% 4.00-4.99 A: 1288 41.4% 5.00-5.99 A: 328 10.5% 6.00- A: 0 0.0% All: 3111 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 3111 upper limits, 10628 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 56 s, f = 262.485. Structure annealed in 74 s, f = 264.317. Structure annealed in 72 s, f = 227.110. Structure annealed in 72 s, f = 234.375. Structure annealed in 74 s, f = 264.895. Structure annealed in 74 s, f = 224.405. Structure annealed in 74 s, f = 263.338. Structure annealed in 74 s, f = 258.875. Structure annealed in 75 s, f = 252.236. Structure annealed in 75 s, f = 187.349. Structure annealed in 74 s, f = 244.695. Structure annealed in 73 s, f = 216.213. Structure annealed in 74 s, f = 201.397. Structure annealed in 74 s, f = 243.600. Structure annealed in 74 s, f = 255.989. Structure annealed in 56 s, f = 243.838. Structure annealed in 72 s, f = 258.789. Structure annealed in 73 s, f = 254.813. Structure annealed in 74 s, f = 275.220. Structure annealed in 74 s, f = 244.590. Structure annealed in 74 s, f = 268.875. Structure annealed in 74 s, f = 206.295. Structure annealed in 74 s, f = 247.992. Structure annealed in 74 s, f = 249.908. Structure annealed in 74 s, f = 230.658. Structure annealed in 74 s, f = 246.566. Structure annealed in 75 s, f = 204.870. Structure annealed in 74 s, f = 236.806. Structure annealed in 74 s, f = 288.626. Structure annealed in 75 s, f = 305.499. Structure annealed in 56 s, f = 198.909. Structure annealed in 72 s, f = 234.402. Structure annealed in 72 s, f = 288.573. Structure annealed in 73 s, f = 237.352. Structure annealed in 74 s, f = 253.618. Structure annealed in 73 s, f = 257.295. Structure annealed in 74 s, f = 255.360. Structure annealed in 74 s, f = 260.108. Structure annealed in 75 s, f = 237.428. Structure annealed in 74 s, f = 230.669. Structure annealed in 74 s, f = 242.142. Structure annealed in 74 s, f = 226.273. Structure annealed in 74 s, f = 243.655. Structure annealed in 75 s, f = 236.458. Structure annealed in 75 s, f = 238.180. Structure annealed in 56 s, f = 239.910. Structure annealed in 72 s, f = 247.007. Structure annealed in 73 s, f = 221.043. Structure annealed in 75 s, f = 234.104. Structure annealed in 73 s, f = 214.826. Structure annealed in 74 s, f = 226.043. Structure annealed in 73 s, f = 207.902. Structure annealed in 74 s, f = 258.639. Structure annealed in 74 s, f = 254.350. Structure annealed in 74 s, f = 256.873. Structure annealed in 74 s, f = 205.609. Structure annealed in 73 s, f = 185.681. Structure annealed in 56 s, f = 196.445. Structure annealed in 74 s, f = 230.418. Structure annealed in 75 s, f = 269.768. Structure annealed in 74 s, f = 258.642. Structure annealed in 56 s, f = 250.524. Structure annealed in 73 s, f = 265.033. Structure annealed in 73 s, f = 247.887. Structure annealed in 73 s, f = 231.941. Structure annealed in 74 s, f = 234.083. Structure annealed in 74 s, f = 272.564. Structure annealed in 74 s, f = 225.492. Structure annealed in 74 s, f = 259.661. Structure annealed in 73 s, f = 198.628. Structure annealed in 74 s, f = 224.059. Structure annealed in 74 s, f = 244.499. Structure annealed in 74 s, f = 237.536. Structure annealed in 75 s, f = 285.102. Structure annealed in 76 s, f = 289.960. Structure annealed in 75 s, f = 230.934. Structure annealed in 56 s, f = 234.201. Structure annealed in 72 s, f = 190.590. Structure annealed in 72 s, f = 206.356. Structure annealed in 73 s, f = 211.487. Structure annealed in 74 s, f = 239.454. Structure annealed in 73 s, f = 251.213. Structure annealed in 73 s, f = 247.028. Structure annealed in 74 s, f = 246.071. Structure annealed in 73 s, f = 250.451. Structure annealed in 74 s, f = 241.833. Structure annealed in 74 s, f = 240.182. Structure annealed in 74 s, f = 254.566. Structure annealed in 75 s, f = 200.009. Structure annealed in 75 s, f = 235.879. Structure annealed in 75 s, f = 263.397. Structure annealed in 56 s, f = 229.583. Structure annealed in 73 s, f = 250.863. Structure annealed in 73 s, f = 201.681. Structure annealed in 57 s, f = 201.075. Structure annealed in 57 s, f = 241.866. Structure annealed in 58 s, f = 207.891. Structure annealed in 57 s, f = 229.899. Structure annealed in 57 s, f = 196.869. Structure annealed in 56 s, f = 285.694. 100 structures finished in 509 s (5 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 185.68 41 193.2 3.70 121 76.7 0.73 42 530.7 31.37 2 187.35 38 199.0 3.64 126 79.2 0.65 49 601.8 33.00 3 190.59 37 195.9 3.88 117 73.3 0.68 44 561.5 32.80 4 196.45 43 204.4 3.73 120 77.9 0.75 41 538.5 30.06 5 196.87 44 207.0 3.68 129 76.5 0.72 47 601.0 37.71 6 198.63 44 199.9 3.73 137 83.5 0.74 45 660.7 38.14 7 198.91 42 200.5 3.73 159 88.4 0.72 46 574.9 37.27 8 200.01 43 204.9 3.57 142 81.1 0.74 47 575.7 30.40 9 201.08 42 205.8 3.67 126 78.2 0.77 46 663.9 37.32 10 201.40 43 206.4 3.69 135 81.7 0.80 49 666.1 33.26 11 201.68 41 212.0 3.38 146 86.2 0.65 51 619.2 32.95 12 204.87 42 213.7 3.54 147 83.4 0.68 47 611.0 39.93 13 205.61 49 208.8 3.58 126 78.3 0.61 46 619.5 28.60 14 206.30 51 203.7 3.66 158 90.1 0.77 47 636.6 30.85 15 206.36 54 217.0 3.18 121 75.0 0.76 45 656.5 33.76 16 207.89 45 211.9 3.37 151 88.9 0.78 40 565.3 34.28 17 207.90 41 206.2 3.63 139 83.1 0.85 42 626.3 32.69 18 211.49 56 215.2 3.05 152 88.4 0.76 49 674.6 31.78 19 214.83 52 219.8 3.05 149 88.3 0.80 48 677.2 35.48 20 216.21 55 219.1 3.01 146 85.2 0.72 49 701.6 28.41 Ave 202.00 45 207.2 3.52 137 82.2 0.73 46 618.1 33.50 +/- 8.00 5 7.3 0.25 13 5.0 0.06 3 48.0 3.17 Min 185.68 37 193.2 3.01 117 73.3 0.61 40 530.7 28.41 Max 216.21 56 219.8 3.88 159 90.1 0.85 51 701.6 39.93 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 znf42.seq Sequence file "znf42.seq" read, 94 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, 3111 upper limits, 10628 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 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 : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 674 with multiple volume contributions : 514 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 36 with assignment : 1257 with unique assignment : 751 with multiple assignment : 506 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1158 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.3 HN SER 79 3.0 HN GLN 82 4.0 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 1942 with multiple volume contributions : 1166 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 76 with assignment : 3437 with unique assignment : 2210 with multiple assignment : 1227 with reference assignment : 1018 with identical reference assignment : 707 with compatible reference assignment : 306 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2419 Atoms with eliminated volume contribution > 2.5: HA PRO 75 3.0 QG2 VAL 77 3.0 HG3 LYS+ 80 3.0 QG GLN 107 3.0 HN GLU- 114 2.6 QG1 VAL 119 2.9 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 135 with multiple volume contributions : 127 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 8 with assignment : 273 with unique assignment : 151 with multiple assignment : 122 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 256 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 2049 of 7747 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 5220 of 7747 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.21E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 478 of 7747 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.15E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 7747 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1981 of 7518 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.98E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1117 upper limits added, 8/39 at lower/upper bound, average 4.28 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 1117 upper limits, 1789 assignments. - candid: caltab Distance constraints: -2.99 A: 19 1.7% 3.00-3.99 A: 424 38.0% 4.00-4.99 A: 447 40.0% 5.00-5.99 A: 227 20.3% 6.00- A: 0 0.0% All: 1117 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 5077 of 7518 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2940 upper limits added, 41/18 at lower/upper bound, average 3.85 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 2940 upper limits, 4357 assignments. - candid: caltab Distance constraints: -2.99 A: 320 10.9% 3.00-3.99 A: 1427 48.5% 4.00-4.99 A: 1039 35.3% 5.00-5.99 A: 154 5.2% 6.00- A: 0 0.0% All: 2940 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 460 of 7518 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.43E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 240 upper limits added, 0/23 at lower/upper bound, average 4.72 A. - candid: write upl c13ar-cycle3.upl Distance constraint file "c13ar-cycle3.upl" written, 240 upper limits, 419 assignments. - candid: caltab Distance constraints: -2.99 A: 3 1.2% 3.00-3.99 A: 28 11.7% 4.00-4.99 A: 120 50.0% 5.00-5.99 A: 89 37.1% 6.00- A: 0 0.0% All: 240 100.0% - candid: distance delete 419 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 1117 upper limits, 1789 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 2940 upper limits, 4357 assignments. - candid: distance unique 710 duplicate distance constraints deleted. - candid: read upl c13ar-cycle3.upl append Distance constraint file "c13ar-cycle3.upl" read, 240 upper limits, 419 assignments. - candid: distance unique 41 duplicate distance constraints deleted. - candid: distance multiple 758 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 2788 upper limits, 4724 assignments. - candid: caltab Distance constraints: -2.99 A: 149 5.3% 3.00-3.99 A: 1091 39.1% 4.00-4.99 A: 1157 41.5% 5.00-5.99 A: 391 14.0% 6.00- A: 0 0.0% All: 2788 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 2788 upper limits, 4724 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 37 s, f = 196.131. Structure annealed in 47 s, f = 198.977. Structure annealed in 47 s, f = 207.413. Structure annealed in 47 s, f = 220.258. Structure annealed in 47 s, f = 221.553. Structure annealed in 48 s, f = 205.937. Structure annealed in 48 s, f = 230.577. Structure annealed in 47 s, f = 208.929. Structure annealed in 47 s, f = 208.904. Structure annealed in 47 s, f = 214.813. Structure annealed in 48 s, f = 228.827. Structure annealed in 47 s, f = 212.728. Structure annealed in 48 s, f = 219.945. Structure annealed in 48 s, f = 202.792. Structure annealed in 48 s, f = 217.281. Structure annealed in 38 s, f = 201.553. Structure annealed in 47 s, f = 189.679. Structure annealed in 47 s, f = 204.752. Structure annealed in 48 s, f = 205.926. Structure annealed in 47 s, f = 195.852. Structure annealed in 47 s, f = 217.525. Structure annealed in 47 s, f = 203.504. Structure annealed in 48 s, f = 201.200. Structure annealed in 48 s, f = 221.842. Structure annealed in 48 s, f = 207.179. Structure annealed in 48 s, f = 202.279. Structure annealed in 47 s, f = 203.952. Structure annealed in 48 s, f = 204.723. Structure annealed in 48 s, f = 211.562. Structure annealed in 48 s, f = 238.568. Structure annealed in 38 s, f = 229.886. Structure annealed in 47 s, f = 198.543. Structure annealed in 47 s, f = 195.616. Structure annealed in 47 s, f = 204.798. Structure annealed in 47 s, f = 186.507. Structure annealed in 47 s, f = 201.507. Structure annealed in 47 s, f = 207.455. Structure annealed in 47 s, f = 227.055. Structure annealed in 48 s, f = 204.968. Structure annealed in 48 s, f = 342.768. Structure annealed in 47 s, f = 202.280. Structure annealed in 48 s, f = 233.477. Structure annealed in 48 s, f = 211.235. Structure annealed in 48 s, f = 215.447. Structure annealed in 48 s, f = 213.299. Structure annealed in 38 s, f = 221.523. Structure annealed in 47 s, f = 207.174. Structure annealed in 47 s, f = 204.967. Structure annealed in 47 s, f = 205.448. Structure annealed in 47 s, f = 198.936. Structure annealed in 47 s, f = 208.038. Structure annealed in 47 s, f = 216.366. Structure annealed in 47 s, f = 211.699. Structure annealed in 48 s, f = 238.044. Structure annealed in 48 s, f = 203.804. Structure annealed in 48 s, f = 204.454. Structure annealed in 48 s, f = 221.896. Structure annealed in 48 s, f = 209.743. Structure annealed in 48 s, f = 213.253. Structure annealed in 48 s, f = 207.326. Structure annealed in 38 s, f = 214.465. Structure annealed in 46 s, f = 235.990. Structure annealed in 46 s, f = 225.544. Structure annealed in 47 s, f = 236.074. Structure annealed in 38 s, f = 197.215. Structure annealed in 47 s, f = 195.489. Structure annealed in 48 s, f = 215.269. Structure annealed in 47 s, f = 199.499. Structure annealed in 47 s, f = 228.180. Structure annealed in 47 s, f = 194.618. Structure annealed in 47 s, f = 228.803. Structure annealed in 47 s, f = 219.263. Structure annealed in 48 s, f = 204.658. Structure annealed in 47 s, f = 212.586. Structure annealed in 48 s, f = 199.638. Structure annealed in 48 s, f = 209.905. Structure annealed in 38 s, f = 213.802. Structure annealed in 46 s, f = 198.477. Structure annealed in 47 s, f = 199.453. Structure annealed in 47 s, f = 199.181. Structure annealed in 48 s, f = 198.170. Structure annealed in 48 s, f = 207.943. Structure annealed in 47 s, f = 207.492. Structure annealed in 47 s, f = 197.014. Structure annealed in 47 s, f = 191.591. Structure annealed in 48 s, f = 213.874. Structure annealed in 48 s, f = 227.139. Structure annealed in 48 s, f = 202.192. Structure annealed in 48 s, f = 198.176. Structure annealed in 48 s, f = 204.178. Structure annealed in 47 s, f = 190.531. Structure annealed in 38 s, f = 204.616. Structure annealed in 47 s, f = 209.996. Structure annealed in 47 s, f = 200.999. Structure annealed in 47 s, f = 219.069. Structure annealed in 47 s, f = 226.549. Structure annealed in 38 s, f = 222.855. Structure annealed in 39 s, f = 359.298. Structure annealed in 38 s, f = 207.537. Structure annealed in 38 s, f = 188.240. 100 structures finished in 332 s (3 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 186.51 116 227.6 2.00 128 77.4 0.68 43 565.6 21.14 2 188.22 126 229.1 2.08 130 76.2 0.67 39 521.9 24.62 3 189.68 117 233.8 2.21 145 82.6 0.59 46 566.6 28.92 4 190.53 121 233.8 2.02 123 77.5 0.76 45 554.2 28.85 5 191.59 116 226.4 2.03 123 75.1 0.83 37 539.8 25.31 6 194.62 131 229.7 2.05 127 78.4 0.74 40 538.7 34.91 7 195.49 114 237.2 1.96 146 82.9 0.75 36 477.1 28.30 8 195.62 125 232.6 2.10 140 81.1 0.64 43 557.1 33.31 9 195.85 116 233.9 2.11 151 80.6 0.69 43 515.4 22.89 10 196.13 124 233.7 2.39 135 79.4 0.83 41 509.5 21.53 11 197.01 126 232.5 1.87 149 89.1 0.77 50 606.6 26.61 12 197.21 123 232.8 2.08 126 77.6 0.68 39 537.6 29.91 13 198.17 126 236.0 2.29 137 81.5 0.69 37 522.3 33.93 14 198.18 115 235.7 1.96 129 75.6 0.64 44 554.8 35.36 15 198.48 118 237.4 2.14 139 79.1 0.67 42 562.0 30.82 16 198.54 115 233.0 2.08 145 80.8 0.67 38 503.0 27.18 17 198.94 119 231.0 1.93 137 77.8 0.87 43 633.6 77.98 18 198.98 112 236.2 1.95 154 83.0 0.69 44 556.8 27.87 19 199.18 117 239.0 1.98 146 80.8 0.69 42 558.9 36.24 20 199.45 116 224.6 1.99 145 83.5 0.75 44 601.3 30.92 Ave 195.42 120 232.8 2.06 138 80.0 0.71 42 549.1 31.33 +/- 3.87 5 3.7 0.12 9 3.2 0.07 3 36.1 11.55 Min 186.51 112 224.6 1.87 123 75.1 0.59 36 477.1 21.14 Max 199.45 131 239.0 2.39 154 89.1 0.87 50 633.6 77.98 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 znf42.seq Sequence file "znf42.seq" read, 94 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, 2788 upper limits, 4724 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 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 : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 725 with multiple volume contributions : 463 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 34 with assignment : 1259 with unique assignment : 800 with multiple assignment : 459 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1160 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 3.0 HN GLN 82 3.0 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 2091 with multiple volume contributions : 1017 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 77 with assignment : 3436 with unique assignment : 2358 with multiple assignment : 1078 with reference assignment : 1018 with identical reference assignment : 744 with compatible reference assignment : 269 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2418 Atoms with eliminated volume contribution > 2.5: HA PRO 75 3.0 QG2 VAL 77 3.0 HG3 LYS+ 80 3.0 QG GLN 107 3.0 QG1 VAL 119 2.9 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 153 with multiple volume contributions : 109 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 9 with assignment : 272 with unique assignment : 167 with multiple assignment : 105 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 255 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1930 of 7297 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.96E+06 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4939 of 7297 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.14E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 428 of 7297 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.50E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 7297 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1868 of 7055 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.11E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1099 upper limits added, 8/24 at lower/upper bound, average 4.21 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 1099 upper limits, 1658 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.0% 3.00-3.99 A: 450 40.9% 4.00-4.99 A: 451 41.0% 5.00-5.99 A: 176 16.0% 6.00- A: 0 0.0% All: 1099 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4778 of 7055 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.23E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2862 upper limits added, 47/12 at lower/upper bound, average 3.75 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 2862 upper limits, 3980 assignments. - candid: caltab Distance constraints: -2.99 A: 386 13.5% 3.00-3.99 A: 1478 51.6% 4.00-4.99 A: 911 31.8% 5.00-5.99 A: 87 3.0% 6.00- A: 0 0.0% All: 2862 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 409 of 7055 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.92E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 232 upper limits added, 0/8 at lower/upper bound, average 4.58 A. - candid: write upl c13ar-cycle4.upl Distance constraint file "c13ar-cycle4.upl" written, 232 upper limits, 360 assignments. - candid: caltab Distance constraints: -2.99 A: 4 1.7% 3.00-3.99 A: 35 15.1% 4.00-4.99 A: 132 56.9% 5.00-5.99 A: 61 26.3% 6.00- A: 0 0.0% All: 232 100.0% - candid: distance delete 360 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 1099 upper limits, 1658 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 2862 upper limits, 3980 assignments. - candid: distance unique 795 duplicate distance constraints deleted. - candid: read upl c13ar-cycle4.upl append Distance constraint file "c13ar-cycle4.upl" read, 232 upper limits, 360 assignments. - candid: distance unique 48 duplicate distance constraints deleted. - candid: distance multiple 703 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 2647 upper limits, 4152 assignments. - candid: caltab Distance constraints: -2.99 A: 190 7.2% 3.00-3.99 A: 1105 41.7% 4.00-4.99 A: 1079 40.8% 5.00-5.99 A: 273 10.3% 6.00- A: 0 0.0% All: 2647 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 2647 upper limits, 4152 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 35 s, f = 116.027. Structure annealed in 44 s, f = 119.490. Structure annealed in 44 s, f = 117.351. Structure annealed in 44 s, f = 111.721. Structure annealed in 45 s, f = 117.049. Structure annealed in 43 s, f = 111.870. Structure annealed in 43 s, f = 116.177. Structure annealed in 44 s, f = 108.384. Structure annealed in 44 s, f = 109.243. Structure annealed in 45 s, f = 114.804. Structure annealed in 43 s, f = 105.298. Structure annealed in 45 s, f = 108.903. Structure annealed in 45 s, f = 117.217. Structure annealed in 44 s, f = 112.825. Structure annealed in 45 s, f = 122.354. Structure annealed in 36 s, f = 119.301. Structure annealed in 43 s, f = 127.273. Structure annealed in 43 s, f = 135.463. Structure annealed in 44 s, f = 113.032. Structure annealed in 43 s, f = 115.751. Structure annealed in 44 s, f = 157.749. Structure annealed in 44 s, f = 111.693. Structure annealed in 44 s, f = 118.844. Structure annealed in 44 s, f = 115.999. Structure annealed in 44 s, f = 110.314. Structure annealed in 45 s, f = 122.387. Structure annealed in 44 s, f = 113.381. Structure annealed in 44 s, f = 113.487. Structure annealed in 44 s, f = 109.156. Structure annealed in 44 s, f = 114.952. Structure annealed in 35 s, f = 113.087. Structure annealed in 43 s, f = 115.389. Structure annealed in 43 s, f = 105.022. Structure annealed in 44 s, f = 119.582. Structure annealed in 44 s, f = 110.797. Structure annealed in 43 s, f = 114.071. Structure annealed in 44 s, f = 105.914. Structure annealed in 44 s, f = 108.854. Structure annealed in 44 s, f = 110.522. Structure annealed in 44 s, f = 110.665. Structure annealed in 44 s, f = 108.199. Structure annealed in 44 s, f = 110.454. Structure annealed in 44 s, f = 118.994. Structure annealed in 45 s, f = 116.094. Structure annealed in 44 s, f = 103.208. Structure annealed in 35 s, f = 115.510. Structure annealed in 43 s, f = 119.202. Structure annealed in 43 s, f = 115.682. Structure annealed in 44 s, f = 124.027. Structure annealed in 44 s, f = 138.069. Structure annealed in 43 s, f = 114.355. Structure annealed in 44 s, f = 119.260. Structure annealed in 44 s, f = 108.610. Structure annealed in 44 s, f = 114.670. Structure annealed in 44 s, f = 117.323. Structure annealed in 44 s, f = 117.605. Structure annealed in 44 s, f = 111.855. Structure annealed in 44 s, f = 109.231. Structure annealed in 44 s, f = 111.940. Structure annealed in 45 s, f = 112.080. Structure annealed in 35 s, f = 128.638. Structure annealed in 43 s, f = 116.456. Structure annealed in 44 s, f = 111.884. Structure annealed in 44 s, f = 116.657. Structure annealed in 44 s, f = 103.973. Structure annealed in 44 s, f = 111.028. Structure annealed in 44 s, f = 109.118. Structure annealed in 44 s, f = 121.174. Structure annealed in 44 s, f = 128.944. Structure annealed in 35 s, f = 117.877. Structure annealed in 44 s, f = 115.126. Structure annealed in 44 s, f = 129.517. Structure annealed in 44 s, f = 118.932. Structure annealed in 45 s, f = 124.287. Structure annealed in 44 s, f = 110.566. Structure annealed in 45 s, f = 117.967. Structure annealed in 35 s, f = 112.280. Structure annealed in 42 s, f = 99.2012. Structure annealed in 44 s, f = 115.166. Structure annealed in 44 s, f = 108.970. Structure annealed in 44 s, f = 116.035. Structure annealed in 44 s, f = 120.788. Structure annealed in 44 s, f = 106.357. Structure annealed in 44 s, f = 115.869. Structure annealed in 44 s, f = 108.306. Structure annealed in 44 s, f = 111.312. Structure annealed in 44 s, f = 111.584. Structure annealed in 44 s, f = 107.220. Structure annealed in 44 s, f = 116.800. Structure annealed in 45 s, f = 125.561. Structure annealed in 44 s, f = 127.846. Structure annealed in 35 s, f = 103.592. Structure annealed in 43 s, f = 117.840. Structure annealed in 43 s, f = 112.285. Structure annealed in 44 s, f = 114.875. Structure annealed in 36 s, f = 114.231. Structure annealed in 44 s, f = 109.841. Structure annealed in 36 s, f = 122.149. Structure annealed in 36 s, f = 110.303. Structure annealed in 35 s, f = 104.919. 100 structures finished in 308 s (3 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 99.20 227 162.2 1.20 68 51.3 0.64 31 422.4 23.32 2 103.20 243 172.6 1.24 60 50.5 0.58 33 414.1 19.81 3 103.59 231 166.9 1.26 74 54.1 0.69 32 372.4 19.75 4 103.97 228 165.5 1.30 73 51.4 0.73 37 437.2 20.61 5 104.92 232 171.7 1.31 65 52.6 0.65 39 457.2 20.93 6 105.02 246 174.3 1.41 67 50.7 0.66 32 372.8 19.72 7 105.30 233 169.4 1.31 75 55.9 0.51 35 429.4 24.24 8 105.91 234 172.4 1.22 78 55.1 0.66 38 441.2 20.67 9 106.36 230 169.1 1.66 75 53.0 0.64 32 397.7 23.95 10 107.22 244 171.6 1.18 70 56.1 0.69 25 400.5 25.37 11 108.18 243 173.2 1.26 84 55.1 0.66 33 424.0 27.48 12 108.31 253 177.4 1.72 64 51.0 0.63 31 392.3 20.53 13 108.38 229 167.9 1.44 72 53.7 0.67 32 407.9 25.06 14 108.61 241 171.3 1.19 86 57.2 0.73 32 415.9 25.71 15 108.85 231 170.5 1.70 83 54.7 0.57 28 397.1 25.37 16 108.90 249 176.2 1.15 71 54.8 0.59 34 410.2 25.26 17 108.97 237 175.0 1.15 80 55.1 0.62 32 428.6 24.81 18 109.12 232 173.5 1.75 60 49.0 0.73 33 426.5 23.22 19 109.15 237 171.3 1.32 77 55.2 0.62 31 397.1 20.66 20 109.23 239 175.8 1.26 60 54.0 0.65 33 431.1 21.40 Ave 106.62 237 171.4 1.35 72 53.5 0.65 33 413.8 22.89 +/- 2.63 7 3.7 0.19 8 2.2 0.06 3 21.4 2.39 Min 99.20 227 162.2 1.15 60 49.0 0.51 25 372.4 19.72 Max 109.23 253 177.4 1.75 86 57.2 0.73 39 457.2 27.48 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 znf42.seq Sequence file "znf42.seq" read, 94 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, 2647 upper limits, 4152 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 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 : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 816 with multiple volume contributions : 372 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 36 with assignment : 1257 with unique assignment : 888 with multiple assignment : 369 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1158 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 2.9 HN GLN 82 2.9 HN GLY 128 3.0 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 2285 with multiple volume contributions : 823 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 70 with assignment : 3443 with unique assignment : 2548 with multiple assignment : 895 with reference assignment : 1018 with identical reference assignment : 762 with compatible reference assignment : 251 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 2425 Atoms with eliminated volume contribution > 2.5: HA PRO 75 3.0 QG2 VAL 77 3.0 HG3 LYS+ 80 3.0 QG GLN 107 3.0 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 162 with multiple volume contributions : 100 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 8 with assignment : 273 with unique assignment : 176 with multiple assignment : 97 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 256 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1769 of 6804 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4629 of 6804 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 406 of 6804 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.68E+07 set for 1720 atoms. - candid: peaks unassign ** Assignment of 6804 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1716 of 6602 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.99E+06 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1094 upper limits added, 8/68 at lower/upper bound, average 4.35 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 1094 upper limits, 1501 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.5% 3.00-3.99 A: 367 33.5% 4.00-4.99 A: 453 41.4% 5.00-5.99 A: 258 23.6% 6.00- A: 0 0.0% All: 1094 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4499 of 6602 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2846 upper limits added, 31/18 at lower/upper bound, average 3.91 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 2846 upper limits, 3685 assignments. - candid: caltab Distance constraints: -2.99 A: 276 9.7% 3.00-3.99 A: 1343 47.2% 4.00-4.99 A: 1033 36.3% 5.00-5.99 A: 194 6.8% 6.00- A: 0 0.0% All: 2846 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 387 of 6602 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.19E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 227 upper limits added, 0/11 at lower/upper bound, average 4.64 A. - candid: write upl c13ar-cycle5.upl Distance constraint file "c13ar-cycle5.upl" written, 227 upper limits, 333 assignments. - candid: caltab Distance constraints: -2.99 A: 4 1.8% 3.00-3.99 A: 31 13.7% 4.00-4.99 A: 122 53.7% 5.00-5.99 A: 70 30.8% 6.00- A: 0 0.0% All: 227 100.0% - candid: distance delete 333 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 1094 upper limits, 1501 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 2846 upper limits, 3685 assignments. - candid: distance unique 844 duplicate distance constraints deleted. - candid: read upl c13ar-cycle5.upl append Distance constraint file "c13ar-cycle5.upl" read, 227 upper limits, 333 assignments. - candid: distance unique 57 duplicate distance constraints deleted. - candid: distance multiple 740 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 2526 upper limits, 3629 assignments. - candid: caltab Distance constraints: -2.99 A: 121 4.8% 3.00-3.99 A: 932 36.9% 4.00-4.99 A: 1060 42.0% 5.00-5.99 A: 413 16.4% 6.00- A: 0 0.0% All: 2526 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 2526 upper limits, 3629 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 32 s, f = 64.6906. Structure annealed in 40 s, f = 51.3313. Structure annealed in 40 s, f = 47.9532. Structure annealed in 40 s, f = 44.5196. Structure annealed in 40 s, f = 54.7557. Structure annealed in 39 s, f = 48.6428. Structure annealed in 39 s, f = 55.4164. Structure annealed in 40 s, f = 57.0290. Structure annealed in 40 s, f = 61.9849. Structure annealed in 41 s, f = 47.6722. Structure annealed in 40 s, f = 43.2375. Structure annealed in 40 s, f = 46.8582. Structure annealed in 40 s, f = 51.3992. Structure annealed in 40 s, f = 59.6233. Structure annealed in 40 s, f = 65.4772. Structure annealed in 32 s, f = 61.1046. Structure annealed in 39 s, f = 43.8698. Structure annealed in 39 s, f = 68.6343. Structure annealed in 40 s, f = 52.2281. Structure annealed in 40 s, f = 57.5284. Structure annealed in 40 s, f = 45.5943. Structure annealed in 40 s, f = 55.8504. Structure annealed in 40 s, f = 64.5408. Structure annealed in 40 s, f = 55.4926. Structure annealed in 40 s, f = 47.3066. Structure annealed in 40 s, f = 49.1942. Structure annealed in 40 s, f = 47.8855. Structure annealed in 40 s, f = 55.2157. Structure annealed in 40 s, f = 54.1926. Structure annealed in 40 s, f = 65.7840. Structure annealed in 33 s, f = 58.0112. Structure annealed in 39 s, f = 51.9752. Structure annealed in 39 s, f = 59.4230. Structure annealed in 39 s, f = 55.0875. Structure annealed in 40 s, f = 46.9121. Structure annealed in 40 s, f = 45.7120. Structure annealed in 40 s, f = 62.5871. Structure annealed in 40 s, f = 43.8692. Structure annealed in 40 s, f = 51.6656. Structure annealed in 40 s, f = 48.8505. Structure annealed in 40 s, f = 44.0836. Structure annealed in 40 s, f = 56.2647. Structure annealed in 40 s, f = 49.6037. Structure annealed in 40 s, f = 54.1863. Structure annealed in 39 s, f = 52.5348. Structure annealed in 32 s, f = 47.5674. Structure annealed in 39 s, f = 48.7034. Structure annealed in 39 s, f = 49.1609. Structure annealed in 40 s, f = 52.1905. Structure annealed in 40 s, f = 54.8007. Structure annealed in 40 s, f = 48.9459. Structure annealed in 40 s, f = 61.2104. Structure annealed in 40 s, f = 53.8479. Structure annealed in 40 s, f = 53.8181. Structure annealed in 40 s, f = 49.3414. Structure annealed in 40 s, f = 48.7705. Structure annealed in 40 s, f = 46.2761. Structure annealed in 40 s, f = 65.1781. Structure annealed in 40 s, f = 53.2269. Structure annealed in 40 s, f = 58.7253. Structure annealed in 32 s, f = 57.9480. Structure annealed in 39 s, f = 53.7048. Structure annealed in 39 s, f = 45.9471. Structure annealed in 40 s, f = 49.1741. Structure annealed in 40 s, f = 44.4812. Structure annealed in 40 s, f = 67.8382. Structure annealed in 40 s, f = 46.3838. Structure annealed in 40 s, f = 52.2436. Structure annealed in 40 s, f = 44.3740. Structure annealed in 40 s, f = 44.4025. Structure annealed in 40 s, f = 46.9954. Structure annealed in 40 s, f = 46.5621. Structure annealed in 40 s, f = 57.8529. Structure annealed in 40 s, f = 53.5005. Structure annealed in 40 s, f = 48.2569. Structure annealed in 32 s, f = 50.4593. Structure annealed in 33 s, f = 47.8211. Structure annealed in 39 s, f = 54.7890. Structure annealed in 39 s, f = 53.4672. Structure annealed in 39 s, f = 41.0162. Structure annealed in 40 s, f = 49.2330. Structure annealed in 40 s, f = 40.5116. Structure annealed in 40 s, f = 80.7620. Structure annealed in 40 s, f = 49.3253. Structure annealed in 40 s, f = 50.0972. Structure annealed in 40 s, f = 58.4099. Structure annealed in 40 s, f = 58.6860. Structure annealed in 40 s, f = 46.2656. Structure annealed in 40 s, f = 48.5796. Structure annealed in 40 s, f = 49.6103. Structure annealed in 40 s, f = 50.7824. Structure annealed in 32 s, f = 47.0591. Structure annealed in 39 s, f = 42.7838. Structure annealed in 39 s, f = 48.3727. Structure annealed in 40 s, f = 59.4580. Structure annealed in 32 s, f = 63.6288. Structure annealed in 40 s, f = 63.1058. Structure annealed in 33 s, f = 43.0394. Structure annealed in 40 s, f = 49.9097. Structure annealed in 40 s, f = 52.0685. 100 structures finished in 281 s (2 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 40.51 281 84.2 0.87 28 31.1 0.44 28 361.4 23.45 2 41.02 291 85.3 0.73 28 29.7 0.48 29 354.1 23.34 3 42.78 290 87.2 0.80 37 31.7 0.49 29 360.5 20.12 4 43.04 291 88.6 0.84 32 30.9 0.55 28 339.8 24.51 5 43.24 286 87.8 0.87 36 30.6 0.48 28 362.4 24.80 6 43.87 296 88.7 0.68 32 34.6 0.61 30 361.2 23.57 7 43.87 297 90.3 1.10 26 30.7 0.43 26 346.0 23.32 8 44.08 280 86.3 0.99 27 34.0 0.50 31 373.2 23.76 9 44.37 295 88.9 0.90 34 31.1 0.38 28 361.0 21.71 10 44.40 292 88.8 1.03 38 31.5 0.48 32 360.0 22.56 11 44.48 292 88.1 0.87 32 34.0 0.49 36 385.4 24.20 12 44.52 298 86.8 0.76 42 35.6 0.52 27 332.6 22.15 13 45.59 294 89.6 0.95 35 37.5 0.48 30 358.5 20.04 14 45.71 272 89.2 0.79 30 32.0 0.49 25 351.2 25.03 15 45.95 297 90.2 0.94 34 34.5 0.47 29 380.0 23.00 16 46.27 296 91.7 1.08 30 32.7 0.34 27 333.0 24.38 17 46.28 297 91.1 0.94 35 35.0 0.47 26 345.8 24.45 18 46.38 294 89.9 0.98 35 34.3 0.51 30 369.9 23.00 19 46.56 294 89.4 1.18 41 34.2 0.46 24 348.5 19.42 20 46.86 295 91.7 1.12 32 33.5 0.40 32 384.0 22.06 Ave 44.49 291 88.7 0.92 33 33.0 0.47 29 358.4 22.94 +/- 1.73 7 2.0 0.13 4 2.0 0.06 3 14.8 1.58 Min 40.51 272 84.2 0.68 26 29.7 0.34 24 332.6 19.42 Max 46.86 298 91.7 1.18 42 37.5 0.61 36 385.4 25.03 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 znf42.seq Sequence file "znf42.seq" read, 94 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, 2526 upper limits, 3629 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 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 : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 891 with multiple volume contributions : 297 eliminated by violation filter : 0 Peaks: selected : 1293 without assignment : 37 with assignment : 1256 with unique assignment : 960 with multiple assignment : 296 with reference assignment : 99 with identical reference assignment : 86 with compatible reference assignment : 13 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1157 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN SER 79 2.9 HN GLN 82 3.9 HN GLY 128 2.9 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 2464 with multiple volume contributions : 644 eliminated by violation filter : 0 Peaks: selected : 3513 without assignment : 74 with assignment : 3439 with unique assignment : 2720 with multiple assignment : 719 with reference assignment : 1018 with identical reference assignment : 798 with compatible reference assignment : 213 with incompatible reference assignment : 7 with additional reference assignment : 0 with additional assignment : 2421 Atoms with eliminated volume contribution > 2.5: HA PRO 75 3.0 QG2 VAL 77 2.9 HG3 LYS+ 80 3.0 QG GLN 107 2.9 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 177 with multiple volume contributions : 85 eliminated by violation filter : 0 Peaks: selected : 281 without assignment : 8 with assignment : 273 with unique assignment : 191 with multiple assignment : 82 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 256 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1645 of 6395 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.81E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4367 of 6395 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.45E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 383 of 6395 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.61E+08 set for 1720 atoms. - candid: peaks unassign ** Assignment of 6395 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1608 of 6257 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1095 upper limits added, 1/161 at lower/upper bound, average 4.57 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 1095 upper limits, 1394 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.2% 3.00-3.99 A: 251 22.9% 4.00-4.99 A: 460 42.0% 5.00-5.99 A: 371 33.9% 6.00- A: 0 0.0% All: 1095 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 4283 of 6257 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2891 upper limits added, 9/144 at lower/upper bound, average 4.21 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 2891 upper limits, 3514 assignments. - candid: caltab Distance constraints: -2.99 A: 134 4.6% 3.00-3.99 A: 1039 35.9% 4.00-4.99 A: 1220 42.2% 5.00-5.99 A: 498 17.2% 6.00- A: 0 0.0% All: 2891 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 366 of 6257 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.88E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 226 upper limits added, 0/47 at lower/upper bound, average 4.91 A. - candid: write upl c13ar-cycle6.upl Distance constraint file "c13ar-cycle6.upl" written, 226 upper limits, 311 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.4% 3.00-3.99 A: 16 7.1% 4.00-4.99 A: 92 40.7% 5.00-5.99 A: 117 51.8% 6.00- A: 0 0.0% All: 226 100.0% - candid: distance delete 311 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 1095 upper limits, 1394 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 2891 upper limits, 3514 assignments. - candid: distance unique 959 duplicate distance constraints deleted. - candid: read upl c13ar-cycle6.upl append Distance constraint file "c13ar-cycle6.upl" read, 226 upper limits, 311 assignments. - candid: distance unique 67 duplicate distance constraints deleted. - candid: distance multiple 775 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 2411 upper limits, 3225 assignments. - candid: caltab Distance constraints: -2.99 A: 47 1.9% 3.00-3.99 A: 624 25.9% 4.00-4.99 A: 1009 41.8% 5.00-5.99 A: 731 30.3% 6.00- A: 0 0.0% All: 2411 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 2411 upper limits, 3225 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 30 s, f = 25.0203. Structure annealed in 36 s, f = 18.3449. Structure annealed in 36 s, f = 18.2111. Structure annealed in 37 s, f = 18.3256. Structure annealed in 37 s, f = 17.6547. Structure annealed in 37 s, f = 24.4146. Structure annealed in 37 s, f = 29.4659. Structure annealed in 36 s, f = 32.7289. Structure annealed in 36 s, f = 18.3625. Structure annealed in 37 s, f = 28.1134. Structure annealed in 36 s, f = 21.4779. Structure annealed in 37 s, f = 23.7408. Structure annealed in 37 s, f = 18.6778. Structure annealed in 37 s, f = 19.3238. Structure annealed in 36 s, f = 21.1357. Structure annealed in 30 s, f = 29.5932. Structure annealed in 36 s, f = 29.3216. Structure annealed in 36 s, f = 20.4576. Structure annealed in 36 s, f = 18.6323. Structure annealed in 37 s, f = 19.6246. Structure annealed in 37 s, f = 21.8019. Structure annealed in 37 s, f = 19.7074. Structure annealed in 37 s, f = 20.3025. Structure annealed in 37 s, f = 24.0279. Structure annealed in 37 s, f = 20.6963. Structure annealed in 37 s, f = 23.9824. Structure annealed in 36 s, f = 26.9583. Structure annealed in 37 s, f = 25.1910. Structure annealed in 37 s, f = 22.2314. Structure annealed in 37 s, f = 16.9786. Structure annealed in 30 s, f = 19.4843. Structure annealed in 36 s, f = 20.8953. Structure annealed in 37 s, f = 22.4071. Structure annealed in 36 s, f = 24.5017. Structure annealed in 37 s, f = 20.6525. Structure annealed in 36 s, f = 19.7631. Structure annealed in 36 s, f = 21.4390. Structure annealed in 36 s, f = 19.2929. Structure annealed in 37 s, f = 17.3526. Structure annealed in 37 s, f = 18.9086. Structure annealed in 37 s, f = 17.7618. Structure annealed in 37 s, f = 23.6031. Structure annealed in 36 s, f = 20.5779. Structure annealed in 37 s, f = 22.2380. Structure annealed in 37 s, f = 22.0232. Structure annealed in 30 s, f = 18.4922. Structure annealed in 36 s, f = 20.7103. Structure annealed in 36 s, f = 19.8178. Structure annealed in 37 s, f = 17.1039. Structure annealed in 37 s, f = 32.7525. Structure annealed in 36 s, f = 16.7151. Structure annealed in 36 s, f = 25.3770. Structure annealed in 37 s, f = 27.7465. Structure annealed in 36 s, f = 21.0035. Structure annealed in 36 s, f = 21.2664. Structure annealed in 37 s, f = 27.9159. Structure annealed in 37 s, f = 19.1987. Structure annealed in 37 s, f = 28.6098. Structure annealed in 37 s, f = 22.2148. Structure annealed in 37 s, f = 23.3943. Structure annealed in 30 s, f = 19.6889. Structure annealed in 36 s, f = 22.3195. Structure annealed in 36 s, f = 21.1729. Structure annealed in 37 s, f = 17.9913. Structure annealed in 37 s, f = 23.0363. Structure annealed in 37 s, f = 17.5392. Structure annealed in 36 s, f = 20.0931. Structure annealed in 36 s, f = 22.3204. Structure annealed in 37 s, f = 16.7107. Structure annealed in 37 s, f = 26.5991. Structure annealed in 36 s, f = 22.2047. Structure annealed in 37 s, f = 18.5616. Structure annealed in 37 s, f = 25.1557. Structure annealed in 37 s, f = 17.5517. Structure annealed in 37 s, f = 24.2868. Structure annealed in 30 s, f = 18.4634. Structure annealed in 30 s, f = 22.8283. Structure annealed in 36 s, f = 26.9577. Structure annealed in 36 s, f = 20.1301. Structure annealed in 37 s, f = 22.8772. Structure annealed in 37 s, f = 16.8775. Structure annealed in 36 s, f = 22.1546. Structure annealed in 36 s, f = 22.8533. Structure annealed in 37 s, f = 21.1030. Structure annealed in 36 s, f = 19.5507. Structure annealed in 37 s, f = 18.3846. Structure annealed in 37 s, f = 26.3156. Structure annealed in 37 s, f = 23.7087. Structure annealed in 37 s, f = 19.4835. Structure annealed in 37 s, f = 26.8852. Structure annealed in 37 s, f = 23.2641. Structure annealed in 30 s, f = 21.9486. Structure annealed in 36 s, f = 23.8741. Structure annealed in 36 s, f = 24.3025. Structure annealed in 36 s, f = 20.3513. Structure annealed in 37 s, f = 23.2581. Structure annealed in 30 s, f = 25.8922. Structure annealed in 30 s, f = 21.6464. Structure annealed in 30 s, f = 25.6998. Structure annealed in 30 s, f = 17.0136. 100 structures finished in 257 s (2 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 16.71 143 37.9 0.61 12 16.8 0.31 18 282.0 21.80 2 16.72 149 40.2 0.67 6 17.3 0.29 17 244.1 22.01 3 16.88 136 37.1 0.50 12 18.8 0.32 14 277.8 22.36 4 16.98 151 40.6 0.54 8 17.3 0.39 15 245.5 22.11 5 17.01 135 39.6 0.57 10 16.4 0.32 16 241.5 21.18 6 17.10 139 39.7 0.56 11 17.4 0.39 15 228.5 22.01 7 17.35 142 39.8 0.56 12 17.8 0.35 14 241.1 22.62 8 17.54 124 37.4 0.99 12 18.6 0.31 18 244.9 19.29 9 17.55 156 40.8 0.52 14 18.9 0.32 16 252.7 21.93 10 17.65 156 40.1 0.58 15 18.9 0.29 17 280.3 20.99 11 17.76 143 39.6 0.61 12 18.0 0.30 14 257.0 20.57 12 17.99 147 39.8 0.60 15 19.2 0.33 13 247.7 22.17 13 18.21 151 40.8 0.66 14 20.0 0.36 17 264.3 22.47 14 18.33 149 41.3 0.62 13 18.6 0.29 19 251.9 21.08 15 18.34 147 41.0 0.69 14 19.5 0.33 15 246.1 22.15 16 18.36 139 38.8 0.66 9 20.2 0.38 19 282.5 22.66 17 18.38 138 40.1 0.61 12 18.1 0.34 17 272.5 20.75 18 18.46 152 41.0 0.85 16 18.4 0.34 17 261.9 22.07 19 18.49 145 41.2 0.74 9 18.0 0.41 18 262.4 22.45 20 18.56 149 41.4 0.64 11 19.0 0.34 18 248.8 21.39 Ave 17.72 145 39.9 0.64 12 18.4 0.34 16 256.7 21.70 +/- 0.64 8 1.2 0.11 2 1.0 0.03 2 15.3 0.82 Min 16.71 124 37.1 0.50 6 16.4 0.29 13 228.5 19.29 Max 18.56 156 41.4 0.99 16 20.2 0.41 19 282.5 22.66 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 znf42.seq Sequence file "znf42.seq" read, 94 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, 2411 upper limits, 3225 assignments. - candid:loadlists: read prot znf42.prot unknown=warn Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13no.peaks append Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. - candid:loadlists: read prot znf42.prot unknown=warn append Chemical shift list "znf42.prot" read, 988 chemical shifts. - candid:loadlists: read peaks c13ar.peaks append Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 5087 peaks set. - candid:loadlists: peaks select none 0 of 5087 peaks, 0 of 5087 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 5087 peaks deleted. - candid:loadlists: peaks select "! *, *" 5087 of 5087 peaks, 5087 of 5087 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 : 1293 with diagonal assignment : 99 without assignment possibility : 6 with one assignment possibility : 61 with multiple assignment possibilities : 1127 with given assignment possibilities : 0 with unique volume contribution : 1186 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 1293 without assignment : 45 with assignment : 1248 with unique assignment : 1248 with multiple assignment : 0 with reference assignment : 99 with identical reference assignment : 99 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1149 Atoms with eliminated volume contribution > 2.5: HA HIS 51 3.7 HN GLY 128 2.5 Peaks: selected : 3513 with diagonal assignment : 400 without assignment possibility : 5 with one assignment possibility : 183 with multiple assignment possibilities : 2925 with given assignment possibilities : 0 with unique volume contribution : 3098 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 3513 without assignment : 91 with assignment : 3422 with unique assignment : 3422 with multiple assignment : 0 with reference assignment : 1018 with identical reference assignment : 997 with compatible reference assignment : 0 with incompatible reference assignment : 21 with additional reference assignment : 0 with additional assignment : 2404 Atoms with eliminated volume contribution > 2.5: HA PRO 75 2.7 Peaks: selected : 281 with diagonal assignment : 17 without assignment possibility : 2 with one assignment possibility : 25 with multiple assignment possibilities : 237 with given assignment possibilities : 0 with unique volume contribution : 261 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 281 without assignment : 15 with assignment : 266 with unique assignment : 266 with multiple assignment : 0 with reference assignment : 17 with identical reference assignment : 17 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 249 Atoms with eliminated volume contribution > 2.5: HH2 TRP 72 2.9 - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1293 of 5087 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.36E+07 set for 1720 atoms. - candid: peaks select " ** list=2" 3513 of 5087 peaks, 3513 of 5087 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.79E+07 set for 1720 atoms. - candid: peaks select " ** list=3" 281 of 5087 peaks, 281 of 5087 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.77E+08 set for 1720 atoms. - candid: peaks unassign ** Assignment of 5087 peaks deleted. - candid: peaks select ** 5087 of 5087 peaks, 5087 of 5087 assignments selected. - candid: peaks select " ** list=1" 1293 of 5087 peaks, 1293 of 5087 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1173 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.65E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=1" 1074 upper limits added, 0/218 at lower/upper bound, average 4.65 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 1074 upper limits, 1074 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.2% 3.00-3.99 A: 203 18.9% 4.00-4.99 A: 456 42.5% 5.00-5.99 A: 402 37.4% 6.00- A: 0 0.0% All: 1074 100.0% - candid: peaks select " ** list=2" 3513 of 5087 peaks, 3513 of 5087 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 3513 peaks, 3242 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.14E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=2" 2842 upper limits added, 6/184 at lower/upper bound, average 4.29 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 2842 upper limits, 2842 assignments. - candid: caltab Distance constraints: -2.99 A: 105 3.7% 3.00-3.99 A: 935 32.9% 4.00-4.99 A: 1228 43.2% 5.00-5.99 A: 574 20.2% 6.00- A: 0 0.0% All: 2842 100.0% - candid: peaks select " ** list=3" 281 of 5087 peaks, 281 of 5087 assignments selected. - candid: write peaks c13ar-cycle7.peaks Peak list "c13ar-cycle7.peaks" written, 281 peaks, 235 assignments. - candid: write peaks c13ar-cycle7-ref.peaks reference Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.92E+07 set for 1720 atoms. - candid: peaks calibrate " ** list=3" 218 upper limits added, 0/42 at lower/upper bound, average 4.90 A. - candid: write upl c13ar-cycle7.upl Distance constraint file "c13ar-cycle7.upl" written, 218 upper limits, 218 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.5% 3.00-3.99 A: 17 7.8% 4.00-4.99 A: 87 39.9% 5.00-5.99 A: 113 51.8% 6.00- A: 0 0.0% All: 218 100.0% - candid: distance delete 218 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 1074 upper limits, 1074 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 2842 upper limits, 2842 assignments. - candid: distance unique 1236 duplicate distance constraints deleted. - candid: read upl c13ar-cycle7.upl append Distance constraint file "c13ar-cycle7.upl" read, 218 upper limits, 218 assignments. - candid: distance unique 115 duplicate distance constraints deleted. - candid: distance multiple 689 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 2094 upper limits, 2094 assignments. - candid: caltab Distance constraints: -2.99 A: 33 1.6% 3.00-3.99 A: 501 23.9% 4.00-4.99 A: 838 40.0% 5.00-5.99 A: 722 34.5% 6.00- A: 0 0.0% All: 2094 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 znf42.seq Sequence file "znf42.seq" read, 94 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 2094 upper limits, 2094 assignments. - CANDID:ANNEAL: read aco znf42.aco *** WARNING: Wrong name "HIST" for residue HIS 51. Angle constraint file "znf42.aco" read, 135 constraints for 135 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 42587). Structure annealed in 26 s, f = 21.6969. Structure annealed in 31 s, f = 25.3945. Structure annealed in 30 s, f = 43.5095. Structure annealed in 30 s, f = 28.8050. Structure annealed in 31 s, f = 23.8488. Structure annealed in 31 s, f = 16.3975. Structure annealed in 31 s, f = 21.3923. Structure annealed in 31 s, f = 27.7045. Structure annealed in 32 s, f = 28.1097. Structure annealed in 32 s, f = 25.6864. Structure annealed in 31 s, f = 29.7263. Structure annealed in 31 s, f = 21.3336. Structure annealed in 31 s, f = 28.6797. Structure annealed in 31 s, f = 19.6604. Structure annealed in 31 s, f = 22.6313. Structure annealed in 26 s, f = 28.3238. Structure annealed in 30 s, f = 27.8019. Structure annealed in 30 s, f = 22.8770. Structure annealed in 31 s, f = 31.5095. Structure annealed in 31 s, f = 28.7647. Structure annealed in 31 s, f = 29.6178. Structure annealed in 31 s, f = 18.5823. Structure annealed in 31 s, f = 20.5017. Structure annealed in 31 s, f = 27.7079. Structure annealed in 31 s, f = 25.4785. Structure annealed in 31 s, f = 22.6684. Structure annealed in 31 s, f = 29.5955. Structure annealed in 32 s, f = 32.4158. Structure annealed in 31 s, f = 22.9731. Structure annealed in 31 s, f = 28.2151. Structure annealed in 26 s, f = 24.5218. Structure annealed in 30 s, f = 24.5503. Structure annealed in 30 s, f = 25.9293. Structure annealed in 30 s, f = 17.4798. Structure annealed in 31 s, f = 22.7065. Structure annealed in 31 s, f = 25.0829. Structure annealed in 31 s, f = 22.1287. Structure annealed in 31 s, f = 17.1606. Structure annealed in 31 s, f = 27.3271. Structure annealed in 31 s, f = 27.0306. Structure annealed in 32 s, f = 23.8774. Structure annealed in 31 s, f = 23.4179. Structure annealed in 32 s, f = 20.7141. Structure annealed in 31 s, f = 23.0713. Structure annealed in 32 s, f = 26.4339. Structure annealed in 26 s, f = 19.8985. Structure annealed in 30 s, f = 37.7287. Structure annealed in 30 s, f = 22.4992. Structure annealed in 31 s, f = 33.0668. Structure annealed in 31 s, f = 40.6746. Structure annealed in 31 s, f = 28.2403. Structure annealed in 31 s, f = 19.5668. Structure annealed in 31 s, f = 28.8346. Structure annealed in 31 s, f = 34.8713. Structure annealed in 31 s, f = 26.9042. Structure annealed in 31 s, f = 27.7441. Structure annealed in 31 s, f = 23.7390. Structure annealed in 31 s, f = 33.5487. Structure annealed in 31 s, f = 27.1889. Structure annealed in 31 s, f = 25.8460. Structure annealed in 25 s, f = 25.0878. Structure annealed in 30 s, f = 24.7421. Structure annealed in 30 s, f = 23.7146. Structure annealed in 31 s, f = 32.8518. Structure annealed in 31 s, f = 17.5040. Structure annealed in 31 s, f = 26.0872. Structure annealed in 31 s, f = 20.8400. Structure annealed in 31 s, f = 22.1925. Structure annealed in 31 s, f = 19.6463. Structure annealed in 32 s, f = 24.5385. Structure annealed in 32 s, f = 25.2529. Structure annealed in 31 s, f = 24.6314. Structure annealed in 31 s, f = 26.6778. Structure annealed in 31 s, f = 26.7810. Structure annealed in 31 s, f = 19.9420. Structure annealed in 25 s, f = 27.7597. Structure annealed in 30 s, f = 19.6930. Structure annealed in 30 s, f = 23.7407. Structure annealed in 25 s, f = 40.3418. Structure annealed in 31 s, f = 20.8615. Structure annealed in 31 s, f = 18.3812. Structure annealed in 31 s, f = 33.4796. Structure annealed in 31 s, f = 24.4987. Structure annealed in 31 s, f = 18.3348. Structure annealed in 31 s, f = 26.4540. Structure annealed in 31 s, f = 26.4272. Structure annealed in 31 s, f = 29.7919. Structure annealed in 31 s, f = 27.2089. Structure annealed in 31 s, f = 17.5939. Structure annealed in 31 s, f = 29.0002. Structure annealed in 31 s, f = 19.5079. Structure annealed in 25 s, f = 20.5522. Structure annealed in 30 s, f = 24.2269. Structure annealed in 31 s, f = 29.6035. Structure annealed in 31 s, f = 30.2207. Structure annealed in 26 s, f = 21.2596. Structure annealed in 25 s, f = 23.1754. Structure annealed in 26 s, f = 19.1589. Structure annealed in 26 s, f = 26.8029. Structure annealed in 30 s, f = 22.8553. 100 structures finished in 218 s (2 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 16.40 137 37.2 0.79 3 15.1 0.25 17 266.6 21.70 2 17.16 137 38.3 0.78 6 15.8 0.43 18 266.2 20.53 3 17.48 151 40.9 0.82 3 16.2 0.25 17 259.5 22.22 4 17.50 142 40.7 0.92 7 16.1 0.26 17 231.7 22.16 5 17.59 137 39.0 0.85 11 17.3 0.27 17 232.4 21.58 6 18.33 144 39.9 0.78 10 16.0 0.33 17 270.9 21.78 7 18.38 146 41.8 0.86 7 15.8 0.47 16 246.5 20.24 8 18.58 130 39.7 0.75 15 17.0 0.46 18 273.0 21.16 9 19.16 138 40.9 0.82 10 17.6 0.46 20 272.7 21.02 10 19.51 138 40.6 0.80 6 17.2 0.46 22 287.3 20.49 11 19.57 157 41.8 0.84 8 17.9 0.47 23 297.8 20.65 12 19.65 137 40.5 0.85 12 18.1 0.46 19 277.1 21.04 13 19.66 133 41.2 0.83 10 18.8 0.46 18 264.6 20.32 14 19.69 147 43.2 0.87 8 16.4 0.34 19 262.5 22.50 15 19.90 143 41.7 0.90 13 18.8 0.48 15 259.0 19.81 16 19.94 128 40.3 0.75 8 17.9 0.47 19 276.8 20.72 17 20.50 151 44.3 0.77 11 18.2 0.32 19 245.5 21.99 18 20.55 150 42.3 0.79 13 19.7 0.48 20 288.4 20.38 19 20.71 145 41.0 0.88 14 19.8 0.46 19 285.8 20.58 20 20.84 152 42.8 0.79 16 18.9 0.46 20 287.3 20.72 Ave 19.06 142 40.9 0.82 10 17.4 0.40 19 267.6 21.08 +/- 1.27 8 1.6 0.05 4 1.3 0.09 2 17.8 0.75 Min 16.40 128 37.2 0.75 3 15.1 0.25 15 231.7 19.81 Max 20.84 157 44.3 0.92 16 19.8 0.48 23 297.8 22.50 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 26-Jan-2005 13:41:57