___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. Sequence file "at3g01050.seq" read, 99 residues. cyana> - CANDID: candid peaks=c13no_unfold2,c13no_ar,n15no_1028 prot=at3g01050_final cal culation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no_1028 prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CD LYS+ 44 21.482 25.400 33.500 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 CG LYS+ 108 29.224 20.900 26.440 5 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_ar Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA PHE 34 5.057 5.025 0.032 1 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 517 1 -0.032 HA PHE 34 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_1028 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - peakcheck: read peaks n15no_1028 Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 GLU- 10 1.933 1.883 0.050 1 HB3 GLU- 10 2.023 2.051 0.032 2 HA ALA 11 4.251 4.213 0.042 3 QB ALA 11 1.366 1.338 0.030 3 HA VAL 13 4.017 3.830 0.187 1 HB3 HIS+ 14 3.025 4.206 1.187 2 HB3 ASN 15 2.244 2.765 0.543 4 HB3 LEU 17 1.360 1.603 0.248 3 HA LYS+ 20 4.722 4.649 0.073 1 HA LEU 23 4.803 3.280 1.523 1 HA THR 24 4.092 4.401 0.309 1 HA SER 27 4.377 3.677 0.713 2 HB3 SER 27 3.868 3.760 0.123 2 HA PRO 31 4.995 4.734 0.261 1 HA ALA 33 4.960 4.916 0.050 2 HA PHE 34 5.057 5.008 0.049 1 HB3 PRO 35 2.306 1.922 0.384 1 HA ASP- 36 4.296 4.659 0.363 1 HB THR 38 4.057 4.015 0.048 2 HA THR 39 4.712 3.426 1.286 1 HB THR 39 4.815 3.998 0.817 1 HA VAL 40 3.453 4.740 1.322 3 QG1 VAL 40 0.729 0.880 0.151 1 QG2 VAL 40 0.899 0.724 0.187 2 QB ALA 42 1.557 1.433 0.124 1 HB2 LEU 43 1.167 2.084 0.917 1 HG LEU 43 1.624 1.543 0.082 2 HA LYS+ 44 3.529 3.822 0.338 2 HB3 LYS+ 44 1.481 1.795 0.314 1 HA GLU- 45 3.869 3.835 0.034 1 HG3 GLU- 45 2.460 2.434 0.031 2 QG2 THR 46 1.316 1.294 0.035 3 QG2 VAL 47 0.115 0.874 0.759 1 HA ILE 48 3.432 3.676 0.530 6 QG2 ILE 48 0.683 0.712 0.032 2 HG13 ILE 48 1.459 0.372 1.091 2 HB3 GLU- 50 2.375 1.733 0.642 1 HB2 TRP 51 3.699 3.023 0.676 1 HB3 TRP 51 3.055 3.398 0.343 1 HB3 ARG+ 53 1.900 1.764 0.147 4 HG3 ARG+ 53 1.780 2.050 0.270 1 HB3 GLU- 54 2.026 1.906 0.130 3 HG3 GLU- 54 2.258 2.219 0.069 3 HA LYS+ 55 4.556 4.506 0.053 2 HG3 GLU- 56 2.238 2.111 0.128 2 HB3 ASN 57 2.903 2.782 0.121 1 HA1 GLY 58 2.637 2.318 0.429 9 HG2 PRO 59 1.454 0.701 0.753 1 HB3 LYS+ 60 1.849 1.436 0.431 2 HG3 LYS+ 60 1.454 1.570 0.116 1 HB THR 61 4.366 4.353 0.039 3 HB VAL 62 2.067 2.036 0.042 3 HA LYS+ 63 4.101 4.066 0.044 2 HA GLU- 64 4.263 4.194 0.069 1 HG2 GLU- 64 2.188 1.997 0.191 1 HG3 GLU- 64 2.148 2.304 0.160 2 HB3 LYS+ 66 1.662 1.174 0.488 1 HB2 LEU 67 1.212 1.625 0.413 1 HG LEU 67 1.405 0.700 0.705 1 HB ILE 68 1.624 1.188 0.436 1 QG2 ILE 68 0.686 0.450 0.236 1 HG13 ILE 68 1.384 0.905 0.486 2 HA SER 69 4.984 4.900 0.084 1 HB3 SER 69 3.708 3.500 0.208 1 HG LEU 74 0.718 1.114 0.829 13 HB3 GLU- 75 2.094 2.078 0.114 8 HG3 GLU- 75 2.269 2.234 0.036 2 HA LYS+ 78 4.570 4.527 0.043 1 HA THR 79 5.369 4.547 0.822 1 HB THR 79 4.502 3.430 1.075 2 QG2 VAL 80 0.921 1.516 0.595 1 HB3 LYS+ 81 1.672 2.477 0.805 1 HB2 ARG+ 84 0.932 1.759 0.834 2 HB3 ARG+ 84 1.805 1.877 0.083 2 HA PRO 86 4.409 4.464 0.055 1 HA VAL 87 4.153 3.864 0.306 2 HB3 ASN 89 2.812 2.787 0.032 3 QB ALA 91 1.424 1.367 0.066 3 HA ALA 93 4.314 3.960 0.354 1 HA VAL 94 4.274 4.338 0.064 1 HB VAL 94 1.857 1.756 0.101 1 HA MET 97 4.970 4.804 0.166 1 HA HIS+ 98 4.951 4.938 0.031 3 HG12 ILE 100 1.224 0.767 0.457 1 HA ILE 101 4.943 4.460 0.483 1 HB ILE 101 2.070 0.854 1.216 1 HA GLN 102 4.470 4.919 0.453 2 HG3 GLN 102 2.223 2.142 0.081 1 HA VAL 105 4.163 4.111 0.059 2 HB VAL 105 2.122 2.008 0.124 2 QG2 VAL 105 0.933 0.901 0.039 2 HA GLU- 107 4.254 4.812 0.558 1 HG3 GLU- 107 2.256 2.219 0.037 1 HG3 LYS+ 108 1.818 1.421 0.397 1 94 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 8 1 0.185 HG LEU 74 10 1 0.301 HG LEU 74 13 1 -0.457 HG12 ILE 100 19 1 -1.523 HA LEU 23 31 1 0.193 HG LEU 74 39 1 0.445 HA GLN 102 42 1 -0.483 HA ILE 101 44 1 0.044 HB3 GLU- 75 51 1 -0.034 HB3 GLU- 75 52 1 -1.216 HB ILE 101 54 1 0.539 HG LEU 74 62 1 -0.081 HG3 GLN 102 83 1 0.363 HA ASP- 36 89 1 -0.384 HB3 PRO 35 130 1 -0.073 HA LYS+ 20 145 1 -0.039 HA ALA 33 154 1 -0.057 QB ALA 91 158 1 0.032 HB3 GLU- 10 171 1 -0.676 HB2 TRP 51 176 1 0.343 HB3 TRP 51 183 1 -0.166 HA MET 97 193 1 -0.038 HA ALA 11 195 1 -0.030 QB ALA 11 214 1 0.243 HB3 LEU 17 226 1 -0.047 HA LYS+ 55 229 1 -0.128 HG3 GLU- 56 233 1 -0.080 HG LEU 43 243 1 -0.050 HB2 GLU- 10 244 1 0.558 HA GLU- 107 245 1 -0.037 HG3 GLU- 107 251 1 -0.042 HA ALA 11 270 1 -0.129 HB3 ARG+ 53 275 1 -0.488 HB3 LYS+ 66 279 1 0.351 HG LEU 74 290 1 -0.050 QB ALA 91 293 1 -0.354 HA ALA 93 300 1 -0.043 HA LYS+ 78 325 1 -0.397 HG3 LYS+ 108 381 1 0.151 QG1 VAL 40 382 1 1.275 HA VAL 40 383 1 -1.286 HA THR 39 385 1 -0.187 QG2 VAL 40 391 1 -0.036 HG3 GLU- 75 392 1 0.829 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.678 HG LEU 74 396 1 0.103 HG LEU 74 406 1 0.108 HG LEU 74 413 1 -0.143 HB3 ARG+ 53 416 1 -0.053 HA LYS+ 55 418 1 -0.069 HG3 GLU- 54 455 1 -0.486 HG13 ILE 68 456 1 -0.705 HG LEU 67 457 1 0.413 HB2 LEU 67 459 1 -0.436 HB ILE 68 491 1 0.248 HB3 LEU 17 521 1 0.064 HA VAL 94 524 1 -0.101 HB VAL 94 530 1 -0.261 HA PRO 31 537 1 -0.031 HA HIS+ 98 554 1 -0.105 HB VAL 105 556 1 -0.039 QG2 VAL 105 560 1 -0.059 HA VAL 105 572 1 0.834 HB2 ARG+ 84 574 1 0.060 HB3 ARG+ 84 587 1 0.819 HB2 ARG+ 84 588 1 0.083 HB3 ARG+ 84 593 1 -0.124 QB ALA 42 610 1 -0.033 HA ALA 11 636 1 0.515 HB3 ASN 15 644 1 1.187 HB3 HIS+ 14 645 1 -0.187 HA VAL 13 661 1 -1.070 HB THR 79 668 1 -0.472 HG13 ILE 68 670 1 -0.208 HB3 SER 69 671 1 -0.236 QG2 ILE 68 680 1 -0.031 HB VAL 62 686 1 -0.050 HA ALA 33 689 1 -0.049 HA PHE 34 700 1 -0.046 HA VAL 105 706 1 -0.124 HB VAL 105 716 1 0.338 HA LYS+ 44 727 1 -0.642 HB3 GLU- 50 733 1 0.595 QG2 VAL 80 737 1 0.805 HB3 LYS+ 81 743 1 -0.191 HG2 GLU- 64 745 1 -0.069 HA GLU- 64 748 1 0.160 HG3 GLU- 64 751 1 -0.382 HA1 GLY 58 759 1 -0.031 HG3 GLU- 45 765 1 -0.384 HA1 GLY 58 767 1 -0.273 HA VAL 87 776 1 -0.375 HA1 GLY 58 778 1 0.917 HB2 LEU 43 782 1 0.314 HB3 LYS+ 44 783 1 0.248 HA LYS+ 44 788 1 -0.431 HB3 LYS+ 60 790 1 0.116 HG3 LYS+ 60 791 1 -0.753 HG2 PRO 59 800 1 0.309 HA THR 24 805 1 -0.817 HB THR 39 807 1 -0.082 HG LEU 43 808 1 1.287 HA VAL 40 814 1 -0.093 HB3 SER 27 815 1 -0.687 HA SER 27 816 1 0.075 HA ILE 48 817 1 0.423 HA ILE 48 827 1 -0.123 HB3 SER 27 831 1 -0.713 HA SER 27 841 1 -0.048 HB THR 38 854 1 -0.039 HG3 GLU- 54 855 1 0.270 HG3 ARG+ 53 856 1 -0.120 HB3 GLU- 54 859 1 -0.124 HB3 ARG+ 53 860 1 -0.037 HB THR 38 870 1 0.055 HA PRO 86 873 1 -0.306 HA VAL 87 888 1 -0.042 HB VAL 62 889 1 0.151 HG3 GLU- 64 927 1 0.530 HA ILE 48 928 1 -1.091 HG13 ILE 48 931 1 1.322 HA VAL 40 936 1 -0.163 QG2 VAL 40 941 1 -0.127 HG3 GLU- 56 942 1 0.243 HA1 GLY 58 946 1 -0.319 HA1 GLY 58 948 1 -1.084 HG13 ILE 48 952 1 0.032 QG2 ILE 48 955 1 0.412 HA ILE 48 956 1 0.759 QG2 VAL 47 960 1 0.257 HA1 GLY 58 964 1 0.264 HA1 GLY 58 979 1 0.502 HB3 ASN 15 982 1 0.543 HB3 ASN 15 988 1 -0.032 HB3 ASN 89 1005 1 -0.035 HG3 GLU- 75 1021 1 -0.066 QB ALA 91 1040 1 -0.039 HB THR 61 1043 1 -0.395 HB3 LYS+ 60 1051 1 -0.822 HA THR 79 1061 1 -0.429 HA1 GLY 58 1062 1 -0.121 HB3 ASN 57 1067 1 0.258 HA1 GLY 58 1078 1 -0.084 HA SER 69 1099 1 -0.130 HB3 GLU- 54 1107 1 0.455 HG LEU 74 1108 1 0.546 HG LEU 74 1115 1 -0.034 HG3 GLU- 54 1116 1 -0.112 HB3 GLU- 54 1117 1 -0.147 HB3 ARG+ 53 1150 1 -0.034 HA GLU- 45 1154 1 -0.044 HA LYS+ 63 1158 1 0.453 HA GLN 102 1170 1 0.072 HA ILE 48 1180 1 -1.075 HB THR 79 1183 1 -0.035 QG2 THR 46 1199 1 1.174 HB3 HIS+ 14 1218 1 0.114 HB3 GLU- 75 1220 1 0.114 HB3 GLU- 75 1222 1 0.396 HG LEU 74 1223 1 0.404 HG LEU 74 1232 1 0.526 HB3 ASN 15 162 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 4547 of 7704 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.03E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1087 upper limits added, 8/0 at lower/upper bound, average 3.65 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 1087 upper limits, 3655 assignments. - candid: caltab Distance constraints: -2.99 A: 127 11.7% 3.00-3.99 A: 677 62.3% 4.00-4.99 A: 278 25.6% 5.00-5.99 A: 5 0.5% 6.00- A: 0 0.0% All: 1087 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 381 of 7704 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.67E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 3.38 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 72 upper limits, 211 assignments. - candid: caltab Distance constraints: -2.99 A: 9 12.5% 3.00-3.99 A: 62 86.1% 4.00-4.99 A: 1 1.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 2776 of 7704 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.43E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 655 upper limits added, 0/36 at lower/upper bound, average 3.97 A. - candid: write upl n15no_1028-cycle1.upl Distance constraint file "n15no_1028-cycle1.upl" written, 655 upper limits, 2281 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.7% 3.00-3.99 A: 354 54.0% 4.00-4.99 A: 245 37.4% 5.00-5.99 A: 38 5.8% 6.00- A: 0 0.0% All: 655 100.0% - candid: distance delete 2281 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 1087 upper limits, 3655 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 72 upper limits, 211 assignments. - candid: distance unique 39 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle1.upl append Distance constraint file "n15no_1028-cycle1.upl" read, 655 upper limits, 2281 assignments. - candid: distance unique 38 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 334 of 1737 distance constraints, 1321 of 6005 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 334 constraints: 2 unchanged, 332 combined, 0 deleted. - candid: distance select "*, *" 1737 of 1737 distance constraints, 7482 of 7482 assignments selected. - candid: distance multiple 454 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1283 upper limits, 6309 assignments. - candid: caltab Distance constraints: -2.99 A: 100 7.8% 3.00-3.99 A: 884 68.9% 4.00-4.99 A: 281 21.9% 5.00-5.99 A: 18 1.4% 6.00- A: 0 0.0% All: 1283 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1283 upper limits, 6309 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 84 s, f = 416.671. Structure annealed in 83 s, f = 279.428. Structure annealed in 84 s, f = 294.934. Structure annealed in 84 s, f = 348.256. Structure annealed in 83 s, f = 285.413. Structure annealed in 85 s, f = 437.679. Structure annealed in 83 s, f = 291.329. Structure annealed in 81 s, f = 216.915. Structure annealed in 85 s, f = 299.683. Structure annealed in 87 s, f = 371.869. Structure annealed in 82 s, f = 235.568. Structure annealed in 83 s, f = 176.924. Structure annealed in 80 s, f = 244.898. Structure annealed in 82 s, f = 264.372. Structure annealed in 85 s, f = 293.862. Structure annealed in 83 s, f = 285.764. Structure annealed in 86 s, f = 256.840. Structure annealed in 85 s, f = 298.048. Structure annealed in 86 s, f = 292.289. Structure annealed in 85 s, f = 277.327. Structure annealed in 104 s, f = 285.320. Structure annealed in 96 s, f = 233.895. Structure annealed in 97 s, f = 281.558. Structure annealed in 94 s, f = 196.828. Structure annealed in 95 s, f = 310.592. Structure annealed in 87 s, f = 229.942. Structure annealed in 95 s, f = 258.754. Structure annealed in 93 s, f = 232.601. Structure annealed in 90 s, f = 149.289. Structure annealed in 88 s, f = 262.195. Structure annealed in 95 s, f = 297.951. Structure annealed in 100 s, f = 244.491. Structure annealed in 93 s, f = 279.496. Structure annealed in 95 s, f = 239.991. Structure annealed in 91 s, f = 240.792. Structure annealed in 100 s, f = 312.720. Structure annealed in 96 s, f = 321.796. Structure annealed in 99 s, f = 336.432. Structure annealed in 101 s, f = 170.492. Structure annealed in 96 s, f = 265.613. Structure annealed in 91 s, f = 337.966. Structure annealed in 90 s, f = 267.697. Structure annealed in 91 s, f = 228.930. Structure annealed in 97 s, f = 316.044. Structure annealed in 92 s, f = 229.738. Structure annealed in 94 s, f = 252.145. Structure annealed in 95 s, f = 203.434. Structure annealed in 95 s, f = 257.974. Structure annealed in 94 s, f = 300.364. Structure annealed in 99 s, f = 298.756. Structure annealed in 94 s, f = 227.131. Structure annealed in 94 s, f = 241.578. Structure annealed in 92 s, f = 211.009. Structure annealed in 94 s, f = 276.947. Structure annealed in 97 s, f = 328.525. Structure annealed in 90 s, f = 258.679. Structure annealed in 94 s, f = 254.767. Structure annealed in 96 s, f = 265.067. Structure annealed in 98 s, f = 282.936. Structure annealed in 95 s, f = 265.898. Structure annealed in 92 s, f = 187.798. Structure annealed in 95 s, f = 309.751. Structure annealed in 96 s, f = 264.314. Structure annealed in 98 s, f = 288.656. Structure annealed in 98 s, f = 242.837. Structure annealed in 97 s, f = 287.037. Structure annealed in 96 s, f = 355.397. Structure annealed in 97 s, f = 423.743. Structure annealed in 94 s, f = 444.007. Structure annealed in 98 s, f = 300.418. Structure annealed in 97 s, f = 202.778. Structure annealed in 98 s, f = 292.696. Structure annealed in 91 s, f = 148.377. Structure annealed in 94 s, f = 229.935. Structure annealed in 95 s, f = 197.848. Structure annealed in 95 s, f = 259.349. Structure annealed in 94 s, f = 356.187. Structure annealed in 94 s, f = 337.492. Structure annealed in 95 s, f = 306.318. Structure annealed in 99 s, f = 351.626. Structure annealed in 98 s, f = 260.175. Structure annealed in 95 s, f = 195.926. Structure annealed in 96 s, f = 206.592. Structure annealed in 98 s, f = 311.008. Structure annealed in 96 s, f = 310.572. Structure annealed in 92 s, f = 267.823. Structure annealed in 98 s, f = 402.904. Structure annealed in 98 s, f = 307.264. Structure annealed in 95 s, f = 201.609. Structure annealed in 97 s, f = 266.965. Structure annealed in 96 s, f = 232.692. Structure annealed in 95 s, f = 262.831. Structure annealed in 99 s, f = 382.106. Structure annealed in 94 s, f = 240.717. Structure annealed in 96 s, f = 250.373. Structure annealed in 95 s, f = 298.260. Structure annealed in 94 s, f = 284.396. Structure annealed in 98 s, f = 272.680. Structure annealed in 94 s, f = 272.122. Structure annealed in 94 s, f = 300.184. 100 structures finished in 4259 s (42 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 1 148.38 9 129.0 3.36 85 58.6 0.66 46 654.2 57.41 2 149.29 3 141.7 3.15 79 61.6 0.63 39 598.7 38.23 3 170.49 7 157.2 2.76 106 72.2 0.67 50 779.5 38.98 4 176.92 5 148.3 2.36 121 80.5 0.70 53 870.0 39.40 5 187.80 6 145.3 3.31 123 74.6 0.59 48 805.1 44.78 6 195.93 6 167.0 2.41 128 81.2 0.95 52 945.6 55.78 7 196.83 8 159.2 2.46 125 79.5 0.67 52 900.4 58.46 8 197.85 11 165.0 2.97 134 77.8 0.70 46 761.2 57.76 9 201.61 9 164.5 2.82 112 74.7 0.67 52 932.3 43.58 10 202.78 11 150.3 3.26 156 93.7 0.76 59 993.7 53.12 11 203.43 7 166.0 3.63 152 87.4 0.70 47 743.3 41.15 12 206.59 11 163.1 3.39 120 72.2 0.67 52 869.7 50.84 13 211.01 14 160.8 2.61 168 91.7 1.04 49 777.4 44.08 14 216.91 16 165.4 4.21 149 89.0 0.74 58 798.0 36.63 15 227.13 13 165.4 2.49 155 92.0 0.74 56 988.1 52.15 16 228.93 10 173.3 3.25 145 89.6 0.72 53 1033.5 53.03 17 229.74 14 177.9 3.19 182 102.4 0.78 54 854.2 47.64 18 229.94 15 167.7 2.59 144 93.6 0.91 60 981.1 38.03 19 229.94 13 175.5 2.60 143 85.1 0.80 55 1011.6 58.60 20 232.60 12 169.3 3.17 186 106.7 0.68 54 960.3 51.08 Ave 202.20 10 160.6 3.00 136 83.2 0.74 52 862.9 48.04 +/- 25.01 4 11.9 0.47 28 12.0 0.11 5 118.4 7.50 Min 148.38 3 129.0 2.36 79 58.6 0.59 39 598.7 36.63 Max 232.60 16 177.9 4.21 186 106.7 1.04 60 1033.5 58.60 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 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, 1283 upper limits, 6309 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 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 : 1897 with diagonal assignment : 198 without assignment possibility : 427 with one assignment possibility : 67 with multiple assignment possibilities : 1205 with given assignment possibilities : 0 with unique volume contribution : 382 with multiple volume contributions : 890 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 589 with assignment : 1308 with unique assignment : 514 with multiple assignment : 794 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1308 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.8 HB3 GLU- 18 2.7 HE3 LYS+ 20 4.1 QD1 LEU 23 3.0 QD2 LEU 23 3.0 QB ALA 33 4.1 HB3 PRO 35 7.1 QG2 VAL 47 3.0 HB3 SER 49 3.6 HD3 ARG+ 53 2.7 HB3 LYS+ 55 2.5 HA1 GLY 58 7.4 HG2 PRO 59 4.0 HD3 LYS+ 60 3.3 HB3 LYS+ 63 2.9 QD2 LEU 67 3.7 QD1 ILE 68 2.8 HB2 GLU- 75 6.5 HB3 GLU- 75 2.7 HB3 SER 77 3.1 HB VAL 80 3.1 HG3 ARG+ 84 3.3 HD3 PRO 86 2.9 QG2 VAL 87 3.0 HB3 ASN 89 3.0 QG2 THR 96 4.3 QG1 VAL 99 3.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 31 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 42 with multiple assignment : 45 with reference assignment : 27 with identical reference assignment : 21 with compatible reference assignment : 5 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 107 without assignment possibility : 298 with one assignment possibility : 48 with multiple assignment possibilities : 681 with given assignment possibilities : 0 with unique volume contribution : 230 with multiple volume contributions : 499 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 374 with assignment : 760 with unique assignment : 316 with multiple assignment : 444 with reference assignment : 651 with identical reference assignment : 249 with compatible reference assignment : 248 with incompatible reference assignment : 123 with additional reference assignment : 31 with additional assignment : 140 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 5.0 HA ASN 15 4.0 HN SER 27 6.0 HB ILE 48 2.6 HA1 GLY 58 4.1 HN VAL 99 3.0 HN LYS+ 108 3.0 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 4110 of 6805 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.43E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 368 of 6805 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.11E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 2327 of 6805 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 6805 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 3763 of 6172 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1073 upper limits added, 5/4 at lower/upper bound, average 3.99 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 1073 upper limits, 2857 assignments. - candid: caltab Distance constraints: -2.99 A: 41 3.8% 3.00-3.99 A: 492 45.9% 4.00-4.99 A: 496 46.2% 5.00-5.99 A: 44 4.1% 6.00- A: 0 0.0% All: 1073 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 356 of 6172 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.02E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 4.24 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 72 upper limits, 186 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 24 33.3% 4.00-4.99 A: 47 65.3% 5.00-5.99 A: 1 1.4% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 2053 of 6172 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.42E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 616 upper limits added, 0/37 at lower/upper bound, average 4.29 A. - candid: write upl n15no_1028-cycle2.upl Distance constraint file "n15no_1028-cycle2.upl" written, 616 upper limits, 1519 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 181 29.4% 4.00-4.99 A: 366 59.4% 5.00-5.99 A: 64 10.4% 6.00- A: 0 0.0% All: 616 100.0% - candid: distance delete 1519 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 1073 upper limits, 2857 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 72 upper limits, 186 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle2.upl append Distance constraint file "n15no_1028-cycle2.upl" read, 616 upper limits, 1519 assignments. - candid: distance unique 86 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 245 of 1615 distance constraints, 917 of 4363 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 245 constraints: 1 unchanged, 244 combined, 0 deleted. - candid: distance select "*, *" 1615 of 1615 distance constraints, 5271 of 5271 assignments selected. - candid: distance multiple 521 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1094 upper limits, 4291 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.0% 3.00-3.99 A: 518 47.3% 4.00-4.99 A: 501 45.8% 5.00-5.99 A: 53 4.8% 6.00- A: 0 0.0% All: 1094 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1094 upper limits, 4291 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 68 s, f = 94.6060. Structure annealed in 70 s, f = 104.317. Structure annealed in 68 s, f = 28.0841. Structure annealed in 67 s, f = 98.0458. Structure annealed in 70 s, f = 122.130. Structure annealed in 68 s, f = 73.6357. Structure annealed in 66 s, f = 70.4754. Structure annealed in 69 s, f = 93.4719. Structure annealed in 67 s, f = 64.0475. Structure annealed in 69 s, f = 38.1935. Structure annealed in 67 s, f = 38.8282. Structure annealed in 71 s, f = 72.1369. Structure annealed in 67 s, f = 73.4669. Structure annealed in 69 s, f = 83.4014. Structure annealed in 68 s, f = 116.712. Structure annealed in 66 s, f = 124.266. Structure annealed in 68 s, f = 95.3826. Structure annealed in 65 s, f = 41.8686. Structure annealed in 67 s, f = 81.2329. Structure annealed in 68 s, f = 95.9782. Structure annealed in 69 s, f = 84.6166. Structure annealed in 67 s, f = 100.481. Structure annealed in 68 s, f = 53.9560. Structure annealed in 69 s, f = 102.355. Structure annealed in 64 s, f = 42.2533. Structure annealed in 70 s, f = 46.0194. Structure annealed in 66 s, f = 48.6926. Structure annealed in 67 s, f = 103.491. Structure annealed in 64 s, f = 58.6557. Structure annealed in 71 s, f = 71.4283. Structure annealed in 67 s, f = 38.9857. Structure annealed in 67 s, f = 71.0909. Structure annealed in 65 s, f = 110.969. Structure annealed in 67 s, f = 93.1399. Structure annealed in 69 s, f = 36.0595. Structure annealed in 66 s, f = 96.9293. Structure annealed in 67 s, f = 95.8389. Structure annealed in 69 s, f = 61.9379. Structure annealed in 70 s, f = 95.0008. Structure annealed in 68 s, f = 57.8587. Structure annealed in 67 s, f = 111.066. Structure annealed in 69 s, f = 84.0148. Structure annealed in 68 s, f = 121.280. Structure annealed in 65 s, f = 60.7229. Structure annealed in 67 s, f = 117.891. Structure annealed in 69 s, f = 44.5948. Structure annealed in 67 s, f = 79.7182. Structure annealed in 69 s, f = 140.369. Structure annealed in 66 s, f = 70.1417. Structure annealed in 65 s, f = 35.2397. Structure annealed in 68 s, f = 31.0074. Structure annealed in 68 s, f = 64.8417. Structure annealed in 66 s, f = 49.7849. Structure annealed in 66 s, f = 42.3263. Structure annealed in 68 s, f = 55.4963. Structure annealed in 66 s, f = 47.1334. Structure annealed in 67 s, f = 59.2390. Structure annealed in 65 s, f = 55.7297. Structure annealed in 68 s, f = 47.7117. Structure annealed in 68 s, f = 68.1207. Structure annealed in 65 s, f = 50.9536. Structure annealed in 67 s, f = 69.7034. Structure annealed in 70 s, f = 91.4799. Structure annealed in 69 s, f = 96.2603. Structure annealed in 67 s, f = 102.127. Structure annealed in 65 s, f = 86.7476. Structure annealed in 63 s, f = 71.9877. Structure annealed in 64 s, f = 99.8468. Structure annealed in 63 s, f = 59.4342. Structure annealed in 63 s, f = 81.4225. Structure annealed in 62 s, f = 49.7786. Structure annealed in 61 s, f = 59.8064. Structure annealed in 62 s, f = 60.5187. Structure annealed in 64 s, f = 84.7135. Structure annealed in 63 s, f = 99.1874. Structure annealed in 65 s, f = 51.0834. Structure annealed in 63 s, f = 45.0767. Structure annealed in 63 s, f = 108.801. Structure annealed in 65 s, f = 100.633. Structure annealed in 62 s, f = 67.8021. Structure annealed in 65 s, f = 88.4901. Structure annealed in 66 s, f = 90.1077. Structure annealed in 64 s, f = 68.2912. Structure annealed in 64 s, f = 47.5825. Structure annealed in 64 s, f = 53.1049. Structure annealed in 67 s, f = 66.5600. Structure annealed in 64 s, f = 82.4329. Structure annealed in 65 s, f = 93.4365. Structure annealed in 64 s, f = 71.1601. Structure annealed in 67 s, f = 92.5777. Structure annealed in 68 s, f = 50.2967. Structure annealed in 67 s, f = 142.872. Structure annealed in 64 s, f = 56.8468. Structure annealed in 66 s, f = 47.9634. Structure annealed in 67 s, f = 97.4064. Structure annealed in 63 s, f = 38.2252. Structure annealed in 65 s, f = 45.3526. Structure annealed in 67 s, f = 55.2690. Structure annealed in 67 s, f = 89.6540. Structure annealed in 64 s, f = 49.0734. 100 structures finished in 3219 s (32 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 28.08 4 41.4 1.21 14 21.4 0.44 16 298.1 24.61 2 31.01 6 39.6 1.47 20 22.6 0.53 22 306.5 24.84 3 35.24 6 46.5 1.12 21 21.7 0.51 27 364.2 36.18 4 36.06 6 50.5 1.22 15 24.3 0.48 25 361.3 21.93 5 38.19 5 54.2 1.52 19 26.0 0.41 30 397.0 20.42 6 38.23 6 53.3 1.21 25 25.9 0.35 23 330.9 29.42 7 38.83 7 55.3 1.53 25 27.3 0.41 19 274.4 23.30 8 38.99 7 51.2 1.25 17 24.8 0.39 25 382.1 31.87 9 41.87 7 50.1 1.85 33 32.2 0.51 22 331.1 23.58 10 42.25 6 49.9 1.66 31 29.6 0.52 25 347.2 50.50 11 42.32 8 49.2 1.87 31 28.5 0.46 20 322.7 30.62 12 44.59 5 53.6 1.28 28 32.7 0.61 29 404.5 26.01 13 45.08 6 58.3 1.32 30 31.8 0.59 24 365.6 29.57 14 45.35 10 51.2 1.20 27 32.1 0.56 26 393.4 32.47 15 46.02 6 60.1 1.65 26 28.7 0.58 30 417.6 26.30 16 47.13 11 58.5 1.40 33 29.7 0.54 22 330.3 24.51 17 47.58 8 62.8 1.35 21 27.9 0.60 24 401.2 32.54 18 47.71 8 59.8 1.35 33 34.3 0.50 33 421.9 26.10 19 47.96 6 63.3 1.44 29 32.4 0.56 30 401.6 25.48 20 48.69 8 57.6 1.46 32 32.6 0.47 32 420.9 22.47 Ave 41.56 7 53.3 1.42 26 28.3 0.50 25 363.6 28.13 +/- 5.72 2 6.3 0.21 6 3.9 0.07 4 43.1 6.54 Min 28.08 4 39.6 1.12 14 21.4 0.35 16 274.4 20.42 Max 48.69 11 63.3 1.87 33 34.3 0.61 33 421.9 50.50 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 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, 1094 upper limits, 4291 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 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 : 1897 with diagonal assignment : 198 without assignment possibility : 427 with one assignment possibility : 67 with multiple assignment possibilities : 1205 with given assignment possibilities : 0 with unique volume contribution : 719 with multiple volume contributions : 553 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 593 with assignment : 1304 with unique assignment : 841 with multiple assignment : 463 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1304 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.4 QD1 LEU 17 3.7 HE3 LYS+ 20 3.0 HB2 PHE 21 2.9 QD1 LEU 23 3.0 HA ILE 29 2.7 QB ALA 33 4.0 HB3 PRO 35 7.5 QB ALA 42 2.6 QG2 VAL 47 4.0 HB3 SER 49 3.8 HA1 GLY 58 4.8 HG2 PRO 59 3.4 HB3 LYS+ 63 3.0 QD2 LEU 67 3.0 HB2 GLU- 75 6.0 HB3 GLU- 75 4.0 HB3 ASN 76 3.0 HB3 SER 77 2.8 HB VAL 80 3.1 HG3 ARG+ 84 3.4 QG2 VAL 87 3.6 HB3 ASN 89 3.0 QD2 LEU 90 3.0 QB ALA 91 2.8 QG2 THR 96 5.1 QG1 VAL 99 4.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 46 with multiple volume contributions : 33 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 57 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 25 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 107 without assignment possibility : 298 with one assignment possibility : 48 with multiple assignment possibilities : 681 with given assignment possibilities : 0 with unique volume contribution : 443 with multiple volume contributions : 286 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 383 with assignment : 751 with unique assignment : 519 with multiple assignment : 232 with reference assignment : 651 with identical reference assignment : 362 with compatible reference assignment : 116 with incompatible reference assignment : 137 with additional reference assignment : 36 with additional assignment : 136 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN HIS+ 14 5.0 HA ASN 15 6.7 HN LYS+ 20 3.0 HN SER 27 6.0 HN GLU- 45 3.1 HB3 SER 49 2.7 HA1 GLY 58 2.8 HN VAL 99 3.0 HN LYS+ 108 3.0 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2689 of 4458 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.54E+06 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 293 of 4458 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1476 of 4458 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.96E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4458 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2515 of 4222 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.97E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1043 upper limits added, 6/0 at lower/upper bound, average 3.74 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 1043 upper limits, 1579 assignments. - candid: caltab Distance constraints: -2.99 A: 88 8.4% 3.00-3.99 A: 622 59.6% 4.00-4.99 A: 327 31.4% 5.00-5.99 A: 6 0.6% 6.00- A: 0 0.0% All: 1043 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 287 of 4222 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.87E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 4.22 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 72 upper limits, 117 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 24 33.3% 4.00-4.99 A: 48 66.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1420 of 4222 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.38E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 603 upper limits added, 0/36 at lower/upper bound, average 4.27 A. - candid: write upl n15no_1028-cycle3.upl Distance constraint file "n15no_1028-cycle3.upl" written, 603 upper limits, 873 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 185 30.7% 4.00-4.99 A: 354 58.7% 5.00-5.99 A: 59 9.8% 6.00- A: 0 0.0% All: 603 100.0% - candid: distance delete 873 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 1043 upper limits, 1579 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 72 upper limits, 117 assignments. - candid: distance unique 132 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle3.upl append Distance constraint file "n15no_1028-cycle3.upl" read, 603 upper limits, 873 assignments. - candid: distance unique 177 duplicate distance constraints deleted. - candid: distance multiple 417 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 992 upper limits, 1694 assignments. - candid: caltab Distance constraints: -2.99 A: 37 3.7% 3.00-3.99 A: 458 46.2% 4.00-4.99 A: 460 46.4% 5.00-5.99 A: 37 3.7% 6.00- A: 0 0.0% All: 992 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 992 upper limits, 1694 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 45 s, f = 51.5921. Structure annealed in 44 s, f = 43.9726. Structure annealed in 44 s, f = 45.6973. Structure annealed in 44 s, f = 56.7801. Structure annealed in 43 s, f = 43.3877. Structure annealed in 45 s, f = 49.9782. Structure annealed in 44 s, f = 54.8601. Structure annealed in 44 s, f = 57.3070. Structure annealed in 45 s, f = 52.7827. Structure annealed in 44 s, f = 53.5809. Structure annealed in 44 s, f = 72.6886. Structure annealed in 44 s, f = 60.6019. Structure annealed in 44 s, f = 54.3826. Structure annealed in 42 s, f = 54.0010. Structure annealed in 43 s, f = 46.5258. Structure annealed in 44 s, f = 50.0843. Structure annealed in 44 s, f = 47.8512. Structure annealed in 43 s, f = 51.5953. Structure annealed in 44 s, f = 52.7169. Structure annealed in 43 s, f = 47.5664. Structure annealed in 45 s, f = 185.600. Structure annealed in 44 s, f = 64.3971. Structure annealed in 43 s, f = 50.7296. Structure annealed in 45 s, f = 59.5291. Structure annealed in 43 s, f = 38.2480. Structure annealed in 43 s, f = 44.5854. Structure annealed in 44 s, f = 56.7494. Structure annealed in 45 s, f = 56.2565. Structure annealed in 43 s, f = 46.9507. Structure annealed in 43 s, f = 52.5288. Structure annealed in 44 s, f = 48.0090. Structure annealed in 45 s, f = 47.1466. Structure annealed in 44 s, f = 46.6520. Structure annealed in 47 s, f = 73.3082. Structure annealed in 45 s, f = 57.3323. Structure annealed in 43 s, f = 50.9987. Structure annealed in 44 s, f = 45.4240. Structure annealed in 44 s, f = 52.4900. Structure annealed in 43 s, f = 56.0378. Structure annealed in 43 s, f = 44.0073. Structure annealed in 46 s, f = 179.428. Structure annealed in 44 s, f = 43.5485. Structure annealed in 46 s, f = 54.4863. Structure annealed in 43 s, f = 63.5388. Structure annealed in 44 s, f = 59.2361. Structure annealed in 46 s, f = 159.450. Structure annealed in 45 s, f = 57.9850. Structure annealed in 45 s, f = 55.9855. Structure annealed in 44 s, f = 43.9379. Structure annealed in 44 s, f = 41.2178. Structure annealed in 45 s, f = 50.7481. Structure annealed in 44 s, f = 48.6365. Structure annealed in 44 s, f = 53.5274. Structure annealed in 44 s, f = 58.1856. Structure annealed in 45 s, f = 60.2993. Structure annealed in 44 s, f = 52.5996. Structure annealed in 43 s, f = 53.1728. Structure annealed in 44 s, f = 41.9529. Structure annealed in 43 s, f = 53.9600. Structure annealed in 43 s, f = 52.7316. Structure annealed in 44 s, f = 54.9264. Structure annealed in 42 s, f = 42.6052. Structure annealed in 44 s, f = 55.1364. Structure annealed in 46 s, f = 76.5425. Structure annealed in 44 s, f = 41.4562. Structure annealed in 43 s, f = 53.7965. Structure annealed in 45 s, f = 102.650. Structure annealed in 44 s, f = 49.0200. Structure annealed in 47 s, f = 44.0115. Structure annealed in 46 s, f = 58.0048. Structure annealed in 45 s, f = 52.3581. Structure annealed in 45 s, f = 52.4429. Structure annealed in 43 s, f = 59.0904. Structure annealed in 44 s, f = 47.9235. Structure annealed in 44 s, f = 47.2537. Structure annealed in 44 s, f = 42.4861. Structure annealed in 45 s, f = 53.5649. Structure annealed in 44 s, f = 43.0901. Structure annealed in 44 s, f = 46.7024. Structure annealed in 44 s, f = 42.8665. Structure annealed in 43 s, f = 53.0213. Structure annealed in 43 s, f = 45.3941. Structure annealed in 43 s, f = 55.1384. Structure annealed in 44 s, f = 62.0099. Structure annealed in 43 s, f = 47.7222. Structure annealed in 44 s, f = 55.4837. Structure annealed in 43 s, f = 45.6332. Structure annealed in 43 s, f = 53.3019. Structure annealed in 44 s, f = 74.4870. Structure annealed in 43 s, f = 42.2735. Structure annealed in 44 s, f = 55.5348. Structure annealed in 44 s, f = 47.2793. Structure annealed in 45 s, f = 48.2915. Structure annealed in 44 s, f = 57.7510. Structure annealed in 44 s, f = 53.7156. Structure annealed in 43 s, f = 53.8673. Structure annealed in 44 s, f = 45.9599. Structure annealed in 44 s, f = 46.1221. Structure annealed in 43 s, f = 46.8482. Structure annealed in 43 s, f = 43.1361. 100 structures finished in 2203 s (22 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 38.25 19 57.4 1.38 27 28.8 0.40 22 286.0 23.30 2 41.22 20 54.0 1.75 23 25.4 0.39 20 305.4 35.25 3 41.46 20 53.1 1.33 24 28.0 0.39 23 345.7 37.25 4 41.95 26 55.9 1.02 28 29.5 0.49 22 327.5 32.30 5 42.27 25 59.3 1.57 24 28.7 0.39 23 322.1 27.53 6 42.49 24 57.0 1.22 29 30.0 0.54 18 279.8 37.19 7 42.61 25 57.9 1.18 27 28.4 0.39 18 309.7 36.58 8 42.87 22 57.7 1.17 28 29.1 0.37 27 353.6 35.61 9 43.09 30 58.9 1.26 27 29.5 0.54 19 318.2 28.35 10 43.14 26 57.0 1.36 26 29.9 0.45 26 319.6 32.78 11 43.39 25 59.9 1.25 26 29.0 0.40 24 325.9 23.85 12 43.55 21 54.5 1.18 36 31.8 0.50 25 367.9 36.20 13 43.94 23 54.1 1.24 27 30.0 0.54 23 331.0 34.23 14 43.97 25 58.8 1.20 29 29.7 0.54 27 395.2 39.31 15 44.01 28 60.5 1.02 25 30.0 0.55 25 340.6 29.86 16 44.01 26 59.8 1.29 27 28.3 0.37 22 297.0 34.03 17 44.59 27 60.5 1.24 26 29.5 0.51 14 254.6 24.84 18 45.39 27 57.1 1.39 37 32.1 0.54 21 317.8 30.60 19 45.42 28 59.9 1.31 26 26.8 0.58 24 340.2 28.18 20 45.63 24 59.6 1.35 38 31.4 0.45 22 309.3 23.23 Ave 43.16 25 57.6 1.29 28 29.3 0.47 22 322.4 31.52 +/- 1.66 3 2.3 0.16 4 1.5 0.07 3 30.6 5.00 Min 38.25 19 53.1 1.02 23 25.4 0.37 14 254.6 23.23 Max 45.63 30 60.5 1.75 38 32.1 0.58 27 395.2 39.31 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 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, 992 upper limits, 1694 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 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 : 1897 with diagonal assignment : 198 without assignment possibility : 427 with one assignment possibility : 67 with multiple assignment possibilities : 1205 with given assignment possibilities : 0 with unique volume contribution : 776 with multiple volume contributions : 496 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 594 with assignment : 1303 with unique assignment : 877 with multiple assignment : 426 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1303 Atoms with eliminated volume contribution > 2.5: HG LEU 17 2.5 QD1 LEU 17 4.4 HE3 LYS+ 20 4.2 QD1 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 7.3 QB ALA 42 2.9 QG2 VAL 47 3.0 HB3 SER 49 5.0 HA1 GLY 58 5.4 HD3 LYS+ 60 3.1 HE3 LYS+ 60 2.8 HB3 LYS+ 63 3.0 HB2 GLU- 75 5.7 HB3 GLU- 75 5.0 HB VAL 80 3.8 HG3 ARG+ 84 3.1 QG2 VAL 87 3.0 HB3 ASN 89 3.0 QB ALA 91 2.8 QG2 THR 96 5.6 QG1 VAL 99 4.0 QG2 ILE 100 2.6 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 54 with multiple volume contributions : 25 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 64 with multiple assignment : 23 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 107 without assignment possibility : 298 with one assignment possibility : 48 with multiple assignment possibilities : 681 with given assignment possibilities : 0 with unique volume contribution : 461 with multiple volume contributions : 268 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 390 with assignment : 744 with unique assignment : 528 with multiple assignment : 216 with reference assignment : 651 with identical reference assignment : 361 with compatible reference assignment : 117 with incompatible reference assignment : 136 with additional reference assignment : 37 with additional assignment : 130 Atoms with eliminated volume contribution > 2.5: HN ALA 11 5.0 HN HIS+ 14 6.0 HA ASN 15 6.8 HN LYS+ 20 3.0 HN SER 27 6.0 HN GLU- 45 3.2 HA1 GLY 58 3.8 HN VAL 94 5.1 HN VAL 99 3.0 HN LYS+ 108 3.0 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2536 of 4238 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.81E+06 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 275 of 4238 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.54E+06 set for 1794 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1427 of 4238 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.65E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4238 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2443 of 4104 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.62E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1027 upper limits added, 12/0 at lower/upper bound, average 3.50 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 1027 upper limits, 1491 assignments. - candid: caltab Distance constraints: -2.99 A: 180 17.5% 3.00-3.99 A: 667 64.9% 4.00-4.99 A: 180 17.5% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 1027 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 277 of 4104 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.53E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 3.82 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 70 upper limits, 105 assignments. - candid: caltab Distance constraints: -2.99 A: 3 4.3% 3.00-3.99 A: 38 54.3% 4.00-4.99 A: 29 41.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1384 of 4104 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.23E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 594 upper limits added, 0/36 at lower/upper bound, average 4.20 A. - candid: write upl n15no_1028-cycle4.upl Distance constraint file "n15no_1028-cycle4.upl" written, 594 upper limits, 828 assignments. - candid: caltab Distance constraints: -2.99 A: 6 1.0% 3.00-3.99 A: 211 35.5% 4.00-4.99 A: 327 55.1% 5.00-5.99 A: 50 8.4% 6.00- A: 0 0.0% All: 594 100.0% - candid: distance delete 828 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 1027 upper limits, 1491 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 70 upper limits, 105 assignments. - candid: distance unique 135 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle4.upl append Distance constraint file "n15no_1028-cycle4.upl" read, 594 upper limits, 828 assignments. - candid: distance unique 177 duplicate distance constraints deleted. - candid: distance multiple 381 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 998 upper limits, 1579 assignments. - candid: caltab Distance constraints: -2.99 A: 77 7.7% 3.00-3.99 A: 557 55.8% 4.00-4.99 A: 335 33.6% 5.00-5.99 A: 29 2.9% 6.00- A: 0 0.0% All: 998 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 998 upper limits, 1579 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 44 s, f = 34.3832. Structure annealed in 43 s, f = 41.1604. Structure annealed in 45 s, f = 34.1066. Structure annealed in 43 s, f = 46.5010. Structure annealed in 42 s, f = 34.9617. Structure annealed in 43 s, f = 43.6274. Structure annealed in 42 s, f = 29.5557. Structure annealed in 44 s, f = 37.0244. Structure annealed in 43 s, f = 35.0731. Structure annealed in 45 s, f = 34.5843. Structure annealed in 44 s, f = 40.9534. Structure annealed in 44 s, f = 38.6008. Structure annealed in 43 s, f = 33.0266. Structure annealed in 44 s, f = 32.1787. Structure annealed in 44 s, f = 36.8641. Structure annealed in 42 s, f = 36.8783. Structure annealed in 44 s, f = 35.9763. Structure annealed in 43 s, f = 34.3860. Structure annealed in 41 s, f = 36.9945. Structure annealed in 43 s, f = 39.4890. Structure annealed in 43 s, f = 42.9573. Structure annealed in 43 s, f = 33.4120. Structure annealed in 42 s, f = 40.4058. Structure annealed in 43 s, f = 34.0525. Structure annealed in 44 s, f = 45.7354. Structure annealed in 45 s, f = 39.5251. Structure annealed in 44 s, f = 36.5145. Structure annealed in 44 s, f = 33.0685. Structure annealed in 43 s, f = 36.0449. Structure annealed in 43 s, f = 41.4544. Structure annealed in 43 s, f = 37.8130. Structure annealed in 43 s, f = 34.2341. Structure annealed in 43 s, f = 36.0927. Structure annealed in 43 s, f = 31.3473. Structure annealed in 44 s, f = 30.8223. Structure annealed in 44 s, f = 37.4387. Structure annealed in 42 s, f = 35.1016. Structure annealed in 43 s, f = 43.9274. Structure annealed in 42 s, f = 32.0763. Structure annealed in 42 s, f = 36.3533. Structure annealed in 42 s, f = 37.7791. Structure annealed in 41 s, f = 37.9952. Structure annealed in 42 s, f = 35.9790. Structure annealed in 42 s, f = 39.9275. Structure annealed in 42 s, f = 32.2926. Structure annealed in 41 s, f = 31.5486. Structure annealed in 42 s, f = 40.7074. Structure annealed in 41 s, f = 31.6874. Structure annealed in 43 s, f = 32.6840. Structure annealed in 44 s, f = 40.8067. Structure annealed in 44 s, f = 35.5339. Structure annealed in 43 s, f = 41.8734. Structure annealed in 42 s, f = 31.1662. Structure annealed in 43 s, f = 30.8163. Structure annealed in 43 s, f = 29.4375. Structure annealed in 42 s, f = 35.0828. Structure annealed in 43 s, f = 38.1858. Structure annealed in 41 s, f = 28.3882. Structure annealed in 43 s, f = 35.3189. Structure annealed in 42 s, f = 41.6456. Structure annealed in 43 s, f = 35.7815. Structure annealed in 42 s, f = 33.6185. Structure annealed in 43 s, f = 32.9968. Structure annealed in 43 s, f = 43.3977. Structure annealed in 43 s, f = 36.8039. Structure annealed in 42 s, f = 43.9264. Structure annealed in 44 s, f = 45.4241. Structure annealed in 43 s, f = 39.9587. Structure annealed in 43 s, f = 45.4025. Structure annealed in 44 s, f = 39.7786. Structure annealed in 43 s, f = 36.3976. Structure annealed in 43 s, f = 39.9852. Structure annealed in 43 s, f = 34.7506. Structure annealed in 44 s, f = 40.1661. Structure annealed in 41 s, f = 38.2438. Structure annealed in 43 s, f = 40.8371. Structure annealed in 43 s, f = 29.7966. Structure annealed in 43 s, f = 33.5879. Structure annealed in 43 s, f = 46.7897. Structure annealed in 44 s, f = 36.7039. Structure annealed in 43 s, f = 37.0798. Structure annealed in 43 s, f = 31.6258. Structure annealed in 42 s, f = 35.3264. Structure annealed in 43 s, f = 35.5255. Structure annealed in 44 s, f = 31.5591. Structure annealed in 42 s, f = 34.6986. Structure annealed in 42 s, f = 35.1821. Structure annealed in 43 s, f = 34.6142. Structure annealed in 44 s, f = 33.1215. Structure annealed in 44 s, f = 38.2183. Structure annealed in 44 s, f = 39.4357. Structure annealed in 43 s, f = 42.9524. Structure annealed in 43 s, f = 34.1171. Structure annealed in 42 s, f = 58.6528. Structure annealed in 42 s, f = 31.4489. Structure annealed in 42 s, f = 33.3869. Structure annealed in 42 s, f = 37.4564. Structure annealed in 44 s, f = 48.2020. Structure annealed in 41 s, f = 34.0449. Structure annealed in 44 s, f = 36.6717. 100 structures finished in 2067 s (20 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 28.39 68 51.7 0.93 21 25.2 0.30 12 197.6 10.82 2 29.44 69 51.5 1.03 19 25.8 0.42 11 183.9 15.60 3 29.56 67 52.0 0.86 20 24.4 0.40 11 194.9 13.94 4 29.80 70 53.4 0.87 20 23.6 0.44 15 224.6 15.89 5 30.82 64 50.8 1.06 24 26.5 0.41 13 168.2 10.22 6 30.82 62 52.9 0.90 23 27.8 0.43 11 183.5 13.28 7 31.17 71 52.9 1.00 21 25.6 0.34 12 188.4 13.50 8 31.35 71 54.5 0.96 23 26.1 0.38 14 191.4 14.61 9 31.45 70 54.5 0.99 20 27.7 0.44 9 174.4 14.97 10 31.55 68 52.8 1.00 31 29.2 0.46 12 192.3 15.06 11 31.56 69 53.7 1.00 25 27.2 0.43 12 190.3 13.66 12 31.63 63 53.1 1.04 23 25.8 0.46 18 230.7 11.33 13 31.69 72 54.6 0.93 19 26.6 0.37 15 205.5 11.44 14 32.08 66 54.0 0.88 23 28.5 0.38 18 197.1 10.98 15 32.18 78 58.4 1.02 16 24.8 0.35 11 199.8 11.58 16 32.29 71 55.1 0.90 31 30.3 0.36 16 210.2 7.99 17 32.68 67 54.5 1.06 21 26.2 0.37 15 242.3 23.80 18 33.00 72 54.5 1.23 29 27.5 0.43 21 247.0 13.88 19 33.03 64 51.2 1.02 33 31.3 0.44 22 269.2 14.32 20 33.07 73 53.1 1.10 26 27.8 0.72 13 206.4 11.29 Ave 31.38 69 53.5 0.99 23 26.9 0.42 14 204.9 13.41 +/- 1.25 4 1.7 0.09 4 1.9 0.08 3 25.1 3.12 Min 28.39 62 50.8 0.86 16 23.6 0.30 9 168.2 7.99 Max 33.07 78 58.4 1.23 33 31.3 0.72 22 269.2 23.80 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 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, 998 upper limits, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 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 : 1897 with diagonal assignment : 198 without assignment possibility : 427 with one assignment possibility : 67 with multiple assignment possibilities : 1205 with given assignment possibilities : 0 with unique volume contribution : 869 with multiple volume contributions : 403 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 589 with assignment : 1308 with unique assignment : 954 with multiple assignment : 354 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1308 Atoms with eliminated volume contribution > 2.5: HB VAL 13 2.8 HA ASN 15 2.7 QD1 LEU 17 4.1 HE3 LYS+ 20 3.2 QB ALA 33 4.0 HB3 PRO 35 5.7 QB ALA 42 2.8 QG2 VAL 47 3.0 HB3 SER 49 6.5 HA1 GLY 58 5.7 HG2 PRO 59 3.2 HD3 LYS+ 60 2.6 QD2 LEU 67 3.4 QB ALA 70 2.8 HB2 GLU- 75 3.0 HB3 GLU- 75 5.0 HB3 ASN 76 2.6 HB VAL 80 3.6 HG3 ARG+ 84 3.0 HG3 PRO 86 2.6 QG2 VAL 87 3.0 QB ALA 91 2.7 QG2 THR 96 5.4 QG1 VAL 99 3.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 56 with multiple volume contributions : 23 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 66 with multiple assignment : 20 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 60 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 107 without assignment possibility : 298 with one assignment possibility : 48 with multiple assignment possibilities : 681 with given assignment possibilities : 0 with unique volume contribution : 514 with multiple volume contributions : 215 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 387 with assignment : 747 with unique assignment : 576 with multiple assignment : 171 with reference assignment : 651 with identical reference assignment : 382 with compatible reference assignment : 92 with incompatible reference assignment : 139 with additional reference assignment : 38 with additional assignment : 134 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.9 QB ALA 11 3.8 HN HIS+ 14 6.0 HA ASN 15 4.7 HN LYS+ 20 3.0 HN SER 27 6.0 HN GLU- 45 3.2 HA1 GLY 58 2.7 HN VAL 94 5.0 HN VAL 99 3.0 HN LYS+ 108 2.9 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2390 of 4010 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 265 of 4010 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.50E+06 set for 1794 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1355 of 4010 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.66E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4010 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2327 of 3911 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.23E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1027 upper limits added, 9/0 at lower/upper bound, average 3.57 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 1027 upper limits, 1375 assignments. - candid: caltab Distance constraints: -2.99 A: 148 14.4% 3.00-3.99 A: 665 64.8% 4.00-4.99 A: 210 20.4% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 1027 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 264 of 3911 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.56E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 66 upper limits added, 0/0 at lower/upper bound, average 3.68 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 66 upper limits, 88 assignments. - candid: caltab Distance constraints: -2.99 A: 6 9.1% 3.00-3.99 A: 43 65.2% 4.00-4.99 A: 17 25.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 66 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1320 of 3911 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 594 upper limits added, 0/36 at lower/upper bound, average 4.32 A. - candid: write upl n15no_1028-cycle5.upl Distance constraint file "n15no_1028-cycle5.upl" written, 594 upper limits, 764 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 163 27.4% 4.00-4.99 A: 364 61.3% 5.00-5.99 A: 63 10.6% 6.00- A: 0 0.0% All: 594 100.0% - candid: distance delete 764 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 1027 upper limits, 1375 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 66 upper limits, 88 assignments. - candid: distance unique 141 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle5.upl append Distance constraint file "n15no_1028-cycle5.upl" read, 594 upper limits, 764 assignments. - candid: distance unique 196 duplicate distance constraints deleted. - candid: distance multiple 395 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 955 upper limits, 1375 assignments. - candid: caltab Distance constraints: -2.99 A: 64 6.7% 3.00-3.99 A: 502 52.6% 4.00-4.99 A: 350 36.6% 5.00-5.99 A: 39 4.1% 6.00- A: 0 0.0% All: 955 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 955 upper limits, 1375 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 41 s, f = 22.2733. Structure annealed in 40 s, f = 22.6203. Structure annealed in 40 s, f = 23.1098. Structure annealed in 40 s, f = 26.6556. Structure annealed in 42 s, f = 32.2198. Structure annealed in 42 s, f = 32.8226. Structure annealed in 40 s, f = 23.8696. Structure annealed in 41 s, f = 28.7296. Structure annealed in 40 s, f = 27.4807. Structure annealed in 42 s, f = 26.7326. Structure annealed in 42 s, f = 25.3766. Structure annealed in 41 s, f = 23.3715. Structure annealed in 40 s, f = 20.7809. Structure annealed in 41 s, f = 23.6516. Structure annealed in 42 s, f = 24.3267. Structure annealed in 40 s, f = 26.7317. Structure annealed in 41 s, f = 23.8937. Structure annealed in 41 s, f = 27.9159. Structure annealed in 41 s, f = 22.2151. Structure annealed in 40 s, f = 22.8615. Structure annealed in 41 s, f = 30.4888. Structure annealed in 42 s, f = 24.4042. Structure annealed in 41 s, f = 28.5598. Structure annealed in 42 s, f = 21.2861. Structure annealed in 40 s, f = 23.6337. Structure annealed in 42 s, f = 26.2915. Structure annealed in 42 s, f = 25.0719. Structure annealed in 40 s, f = 25.4789. Structure annealed in 41 s, f = 22.8411. Structure annealed in 42 s, f = 28.5548. Structure annealed in 42 s, f = 31.3699. Structure annealed in 42 s, f = 34.1130. Structure annealed in 42 s, f = 26.6076. Structure annealed in 40 s, f = 26.3645. Structure annealed in 42 s, f = 24.6218. Structure annealed in 40 s, f = 23.9273. Structure annealed in 41 s, f = 25.4539. Structure annealed in 41 s, f = 22.8938. Structure annealed in 41 s, f = 23.5130. Structure annealed in 41 s, f = 25.0163. Structure annealed in 40 s, f = 27.2451. Structure annealed in 42 s, f = 23.1467. Structure annealed in 41 s, f = 27.8872. Structure annealed in 41 s, f = 23.5951. Structure annealed in 40 s, f = 27.5940. Structure annealed in 42 s, f = 23.4369. Structure annealed in 41 s, f = 28.3503. Structure annealed in 41 s, f = 24.7613. Structure annealed in 42 s, f = 35.6561. Structure annealed in 40 s, f = 22.7992. Structure annealed in 42 s, f = 22.6342. Structure annealed in 43 s, f = 24.0309. Structure annealed in 40 s, f = 22.1539. Structure annealed in 43 s, f = 272.879. Structure annealed in 39 s, f = 24.6286. Structure annealed in 42 s, f = 23.7666. Structure annealed in 42 s, f = 37.2214. Structure annealed in 40 s, f = 31.0682. Structure annealed in 41 s, f = 25.6330. Structure annealed in 42 s, f = 23.3790. Structure annealed in 41 s, f = 27.9813. Structure annealed in 43 s, f = 46.7960. Structure annealed in 42 s, f = 25.1711. Structure annealed in 42 s, f = 21.7569. Structure annealed in 41 s, f = 28.5772. Structure annealed in 42 s, f = 22.6969. Structure annealed in 42 s, f = 22.4044. Structure annealed in 40 s, f = 24.1981. Structure annealed in 41 s, f = 27.3500. Structure annealed in 41 s, f = 25.3336. Structure annealed in 41 s, f = 31.3054. Structure annealed in 41 s, f = 24.4368. Structure annealed in 40 s, f = 22.2406. Structure annealed in 40 s, f = 21.0314. Structure annealed in 40 s, f = 32.4669. Structure annealed in 41 s, f = 28.4367. Structure annealed in 40 s, f = 76.4489. Structure annealed in 40 s, f = 22.5300. Structure annealed in 41 s, f = 23.1817. Structure annealed in 40 s, f = 23.8381. Structure annealed in 40 s, f = 22.5172. Structure annealed in 40 s, f = 28.6738. Structure annealed in 41 s, f = 25.5164. Structure annealed in 41 s, f = 22.6343. Structure annealed in 39 s, f = 24.1088. Structure annealed in 41 s, f = 22.9893. Structure annealed in 41 s, f = 31.7702. Structure annealed in 42 s, f = 23.8518. Structure annealed in 41 s, f = 25.1511. Structure annealed in 41 s, f = 22.9949. Structure annealed in 40 s, f = 24.8893. Structure annealed in 41 s, f = 20.7889. Structure annealed in 40 s, f = 25.9012. Structure annealed in 42 s, f = 22.8416. Structure annealed in 39 s, f = 31.0164. Structure annealed in 39 s, f = 24.8598. Structure annealed in 42 s, f = 23.3281. Structure annealed in 43 s, f = 23.0570. Structure annealed in 40 s, f = 22.7155. Structure annealed in 39 s, f = 22.2710. 100 structures finished in 1986 s (19 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 20.78 128 39.9 0.84 17 20.5 0.38 8 166.9 9.49 2 20.79 119 37.6 0.79 19 22.4 0.39 12 205.7 13.26 3 21.03 129 40.9 0.75 16 19.8 0.38 16 240.6 12.62 4 21.29 132 40.3 0.76 19 22.6 0.46 10 160.3 11.56 5 21.76 137 42.4 0.75 12 22.5 0.33 7 165.4 10.73 6 22.15 137 43.5 0.98 13 21.0 0.34 8 193.5 12.24 7 22.22 130 40.2 0.95 17 24.3 0.41 9 164.4 12.00 8 22.24 129 41.9 0.94 17 22.7 0.30 14 193.1 14.12 9 22.27 137 41.1 0.73 23 23.8 0.48 14 202.5 13.71 10 22.27 134 42.4 0.85 17 22.0 0.40 9 170.5 9.39 11 22.40 117 40.5 0.72 16 21.3 0.51 16 193.9 11.88 12 22.52 127 41.4 0.75 16 22.1 0.58 9 180.7 13.89 13 22.53 134 42.4 0.77 15 22.3 0.43 12 166.6 11.58 14 22.62 128 42.1 0.79 16 21.1 0.47 12 190.1 16.45 15 22.63 141 42.7 0.76 20 22.2 0.39 13 212.8 11.12 16 22.63 129 42.0 0.82 17 23.2 0.47 9 175.8 9.48 17 22.70 130 41.1 1.05 15 20.8 0.37 16 202.4 10.07 18 22.72 127 42.2 0.87 14 22.2 0.39 15 220.4 16.43 19 22.80 130 41.6 0.87 16 21.3 0.40 9 176.3 9.23 20 22.84 120 40.8 1.14 18 22.4 0.45 6 168.3 15.45 Ave 22.16 130 41.4 0.84 17 22.0 0.42 11 187.5 12.24 +/- 0.65 6 1.3 0.11 2 1.1 0.06 3 21.2 2.20 Min 20.78 117 37.6 0.72 12 19.8 0.30 6 160.3 9.23 Max 22.84 141 43.5 1.14 23 24.3 0.58 16 240.6 16.45 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 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, 955 upper limits, 1375 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 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 : 1897 with diagonal assignment : 198 without assignment possibility : 427 with one assignment possibility : 67 with multiple assignment possibilities : 1205 with given assignment possibilities : 0 with unique volume contribution : 920 with multiple volume contributions : 352 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 585 with assignment : 1312 with unique assignment : 998 with multiple assignment : 314 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1312 Atoms with eliminated volume contribution > 2.5: HB VAL 13 2.5 HA ASN 15 2.7 QD1 LEU 17 4.2 HE3 LYS+ 20 3.1 QB ALA 33 3.9 HB3 PRO 35 5.9 QG2 VAL 47 3.0 HB3 SER 49 6.1 HA1 GLY 58 4.7 HD3 LYS+ 60 3.2 HB3 LYS+ 63 2.7 QD2 LEU 67 3.0 QB ALA 70 2.7 HB2 GLU- 75 4.1 HB3 GLU- 75 4.9 HB VAL 80 3.6 HG3 ARG+ 84 3.0 HG3 PRO 86 2.7 QG2 VAL 87 3.0 QB ALA 91 2.5 QG2 THR 96 5.5 QG1 VAL 99 3.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 61 with multiple volume contributions : 18 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 70 with multiple assignment : 17 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 107 without assignment possibility : 298 with one assignment possibility : 48 with multiple assignment possibilities : 681 with given assignment possibilities : 0 with unique volume contribution : 550 with multiple volume contributions : 179 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 390 with assignment : 744 with unique assignment : 606 with multiple assignment : 138 with reference assignment : 651 with identical reference assignment : 395 with compatible reference assignment : 74 with incompatible reference assignment : 141 with additional reference assignment : 41 with additional assignment : 134 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.9 QB ALA 11 3.6 HN HIS+ 14 5.9 HA ASN 15 4.7 HN LYS+ 20 2.9 HN SER 27 6.0 HN GLU- 45 3.1 HB THR 46 3.0 HA1 GLY 58 2.7 HN VAL 94 5.0 HN VAL 99 3.0 HN LYS+ 108 2.8 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2317 of 3888 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.31E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 263 of 3888 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.01E+08 set for 1794 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1308 of 3888 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.98E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3888 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2255 of 3802 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.66E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1039 upper limits added, 4/4 at lower/upper bound, average 3.95 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 1039 upper limits, 1315 assignments. - candid: caltab Distance constraints: -2.99 A: 45 4.3% 3.00-3.99 A: 500 48.1% 4.00-4.99 A: 462 44.5% 5.00-5.99 A: 32 3.1% 6.00- A: 0 0.0% All: 1039 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 261 of 3802 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.42E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/0 at lower/upper bound, average 4.47 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 71 upper limits, 90 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 11 15.5% 4.00-4.99 A: 48 67.6% 5.00-5.99 A: 12 16.9% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1286 of 3802 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.77E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 596 upper limits added, 0/68 at lower/upper bound, average 4.74 A. - candid: write upl n15no_1028-cycle6.upl Distance constraint file "n15no_1028-cycle6.upl" written, 596 upper limits, 732 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 49 8.2% 4.00-4.99 A: 340 57.0% 5.00-5.99 A: 206 34.6% 6.00- A: 0 0.0% All: 596 100.0% - candid: distance delete 732 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 1039 upper limits, 1315 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 71 upper limits, 90 assignments. - candid: distance unique 152 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle6.upl append Distance constraint file "n15no_1028-cycle6.upl" read, 596 upper limits, 732 assignments. - candid: distance unique 210 duplicate distance constraints deleted. - candid: distance multiple 470 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 874 upper limits, 1183 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.1% 3.00-3.99 A: 261 29.9% 4.00-4.99 A: 445 50.9% 5.00-5.99 A: 150 17.2% 6.00- A: 0 0.0% All: 874 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 874 upper limits, 1183 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 39 s, f = 8.92322. Structure annealed in 39 s, f = 8.14945. Structure annealed in 38 s, f = 16.0964. Structure annealed in 37 s, f = 10.7116. Structure annealed in 40 s, f = 8.64192. Structure annealed in 37 s, f = 8.89282. Structure annealed in 39 s, f = 8.46930. Structure annealed in 39 s, f = 8.91107. Structure annealed in 39 s, f = 9.71433. Structure annealed in 38 s, f = 6.85321. Structure annealed in 39 s, f = 7.86604. Structure annealed in 38 s, f = 7.23572. Structure annealed in 38 s, f = 7.38755. Structure annealed in 38 s, f = 8.72832. Structure annealed in 39 s, f = 8.32877. Structure annealed in 40 s, f = 9.16622. Structure annealed in 39 s, f = 11.1030. Structure annealed in 38 s, f = 10.4916. Structure annealed in 38 s, f = 8.92172. Structure annealed in 37 s, f = 11.0774. Structure annealed in 39 s, f = 8.69747. Structure annealed in 38 s, f = 10.1211. Structure annealed in 38 s, f = 8.58274. Structure annealed in 39 s, f = 9.19564. Structure annealed in 40 s, f = 9.54987. Structure annealed in 40 s, f = 238.958. Structure annealed in 40 s, f = 8.60030. Structure annealed in 39 s, f = 7.14851. Structure annealed in 37 s, f = 7.58312. Structure annealed in 39 s, f = 9.28446. Structure annealed in 39 s, f = 10.9667. Structure annealed in 38 s, f = 8.90467. Structure annealed in 39 s, f = 8.28240. Structure annealed in 39 s, f = 17.2936. Structure annealed in 38 s, f = 9.23896. Structure annealed in 38 s, f = 8.53593. Structure annealed in 38 s, f = 7.71139. Structure annealed in 39 s, f = 8.69880. Structure annealed in 38 s, f = 8.53738. Structure annealed in 38 s, f = 18.0579. Structure annealed in 39 s, f = 9.17382. Structure annealed in 39 s, f = 6.96401. Structure annealed in 40 s, f = 7.71838. Structure annealed in 39 s, f = 16.0733. Structure annealed in 39 s, f = 6.96169. Structure annealed in 39 s, f = 9.22289. Structure annealed in 38 s, f = 7.63715. Structure annealed in 38 s, f = 8.88429. Structure annealed in 38 s, f = 13.7185. Structure annealed in 39 s, f = 8.51199. Structure annealed in 38 s, f = 22.6431. Structure annealed in 39 s, f = 7.50819. Structure annealed in 39 s, f = 8.03783. Structure annealed in 38 s, f = 11.0907. Structure annealed in 39 s, f = 8.76941. Structure annealed in 37 s, f = 8.05202. Structure annealed in 42 s, f = 225.554. Structure annealed in 41 s, f = 15.1768. Structure annealed in 38 s, f = 8.87667. Structure annealed in 37 s, f = 8.40302. Structure annealed in 38 s, f = 9.71017. Structure annealed in 38 s, f = 12.1488. Structure annealed in 38 s, f = 8.86007. Structure annealed in 39 s, f = 8.70128. Structure annealed in 37 s, f = 9.45862. Structure annealed in 37 s, f = 7.95310. Structure annealed in 38 s, f = 8.37564. Structure annealed in 40 s, f = 8.82782. Structure annealed in 38 s, f = 9.57504. Structure annealed in 38 s, f = 8.66651. Structure annealed in 38 s, f = 10.5292. Structure annealed in 40 s, f = 173.194. Structure annealed in 40 s, f = 10.3074. Structure annealed in 40 s, f = 9.28464. Structure annealed in 39 s, f = 9.60266. Structure annealed in 39 s, f = 8.51466. Structure annealed in 39 s, f = 9.60791. Structure annealed in 37 s, f = 11.6566. Structure annealed in 39 s, f = 8.61155. Structure annealed in 39 s, f = 8.45311. Structure annealed in 38 s, f = 10.4927. Structure annealed in 39 s, f = 8.38725. Structure annealed in 39 s, f = 68.1284. Structure annealed in 39 s, f = 9.10717. Structure annealed in 37 s, f = 8.51029. Structure annealed in 38 s, f = 21.0306. Structure annealed in 40 s, f = 8.73099. Structure annealed in 38 s, f = 11.2827. Structure annealed in 39 s, f = 10.5341. Structure annealed in 38 s, f = 12.6165. Structure annealed in 39 s, f = 9.56785. Structure annealed in 37 s, f = 7.17879. Structure annealed in 38 s, f = 9.35726. Structure annealed in 39 s, f = 8.89838. Structure annealed in 39 s, f = 9.29124. Structure annealed in 37 s, f = 8.31884. Structure annealed in 38 s, f = 10.0007. Structure annealed in 38 s, f = 10.9872. Structure annealed in 38 s, f = 6.81565. Structure annealed in 40 s, f = 7.51871. 100 structures finished in 1936 s (19 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 6.82 56 17.5 0.88 2 9.7 0.27 2 75.9 5.57 2 6.85 62 17.3 0.90 3 9.8 0.28 2 88.3 5.54 3 6.96 60 17.1 0.69 2 9.7 0.26 1 77.8 5.32 4 6.96 55 16.5 0.74 4 11.2 0.30 6 99.4 6.86 5 7.15 60 18.4 0.86 2 10.4 0.23 3 70.0 5.51 6 7.18 66 18.4 0.86 4 10.8 0.31 1 83.0 5.25 7 7.24 58 16.5 0.86 4 9.9 0.31 3 88.7 9.41 8 7.39 67 18.2 0.74 4 10.7 0.25 2 80.3 6.33 9 7.51 69 18.1 0.67 3 11.1 0.34 3 103.1 9.12 10 7.56 60 18.2 0.87 4 10.5 0.26 9 107.3 7.43 11 7.58 61 17.5 0.77 3 12.5 0.26 3 92.0 10.84 12 7.64 67 17.9 0.91 5 10.7 0.29 6 116.0 8.98 13 7.71 67 19.2 0.87 4 10.9 0.26 5 85.6 6.14 14 7.72 63 18.0 0.86 7 11.7 0.27 3 99.5 11.62 15 7.87 72 19.4 0.87 3 10.3 0.27 5 83.0 7.25 16 7.95 63 17.9 0.75 5 11.2 0.34 5 100.3 6.56 17 8.04 63 18.2 0.88 6 10.6 0.30 5 101.3 10.18 18 8.05 72 19.1 0.80 4 11.4 0.27 5 101.9 6.81 19 8.15 70 19.4 0.81 4 12.1 0.46 3 93.9 7.45 20 8.28 70 19.4 0.76 5 11.4 0.31 6 113.5 7.45 Ave 7.53 64 18.1 0.82 4 10.8 0.29 4 93.0 7.48 +/- 0.44 5 0.9 0.07 1 0.8 0.05 2 12.4 1.87 Min 6.82 55 16.5 0.67 2 9.7 0.23 1 70.0 5.25 Max 8.28 72 19.4 0.91 7 12.5 0.46 9 116.0 11.62 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 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, 874 upper limits, 1183 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 994 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 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 : 1897 with diagonal assignment : 198 without assignment possibility : 427 with one assignment possibility : 67 with multiple assignment possibilities : 1205 with given assignment possibilities : 0 with unique volume contribution : 1257 with multiple volume contributions : 0 eliminated by violation filter : 15 Peaks: selected : 1897 without assignment : 618 with assignment : 1279 with unique assignment : 1279 with multiple assignment : 0 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1279 Atoms with eliminated volume contribution > 2.5: QD1 LEU 17 4.1 HA LEU 23 2.9 QD2 LEU 23 3.5 QB ALA 33 3.4 HB3 PRO 35 6.6 QB ALA 42 3.3 QG2 THR 46 2.6 QG2 VAL 47 3.0 QG2 ILE 48 2.6 HB3 SER 49 4.0 HA1 GLY 58 5.2 HG2 PRO 59 3.0 HD3 LYS+ 60 3.7 QD2 LEU 67 3.6 QB ALA 70 2.8 QD1 LEU 74 3.0 HB2 GLU- 75 4.6 HB3 GLU- 75 4.8 HB VAL 80 3.9 HG3 ARG+ 84 2.8 QG2 VAL 87 4.0 HN ASN 89 2.9 QG2 THR 96 4.8 QG1 VAL 99 3.8 QD1 ILE 100 2.9 HG12 ILE 101 2.8 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 79 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 87 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 107 without assignment possibility : 298 with one assignment possibility : 48 with multiple assignment possibilities : 681 with given assignment possibilities : 0 with unique volume contribution : 720 with multiple volume contributions : 0 eliminated by violation filter : 9 Peaks: selected : 1134 without assignment : 402 with assignment : 732 with unique assignment : 732 with multiple assignment : 0 with reference assignment : 651 with identical reference assignment : 452 with compatible reference assignment : 0 with incompatible reference assignment : 151 with additional reference assignment : 48 with additional assignment : 129 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.5 HN HIS+ 14 5.9 HA ASN 15 5.8 HN SER 27 4.6 HN GLU- 45 2.7 HB THR 46 2.9 HN VAL 99 2.9 HN VAL 105 2.6 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 1897 of 3272 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.17E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 241 of 3272 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.10E+08 set for 1794 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1134 of 3272 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.85E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3272 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 1897 of 3272 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 1215 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1017 upper limits added, 3/5 at lower/upper bound, average 4.09 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 1017 upper limits, 1017 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.3% 3.00-3.99 A: 430 42.3% 4.00-4.99 A: 501 49.3% 5.00-5.99 A: 61 6.0% 6.00- A: 0 0.0% All: 1017 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 241 of 3272 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 85 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.22E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/6 at lower/upper bound, average 4.81 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 71 upper limits, 71 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.5% 4.00-4.99 A: 35 49.3% 5.00-5.99 A: 30 42.3% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1134 of 3272 assignments selected. - candid: write peaks n15no_1028-cycle7.peaks Peak list "n15no_1028-cycle7.peaks" written, 1134 peaks, 689 assignments. - candid: write peaks n15no_1028-cycle7-ref.peaks reference Peak list "n15no_1028-cycle7-ref.peaks" written, 1134 peaks, 651 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.42E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 582 upper limits added, 0/101 at lower/upper bound, average 4.87 A. - candid: write upl n15no_1028-cycle7.upl Distance constraint file "n15no_1028-cycle7.upl" written, 582 upper limits, 582 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 31 5.3% 4.00-4.99 A: 290 49.8% 5.00-5.99 A: 261 44.8% 6.00- A: 0 0.0% All: 582 100.0% - candid: distance delete 582 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 1017 upper limits, 1017 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 71 upper limits, 71 assignments. - candid: distance unique 203 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle7.upl append Distance constraint file "n15no_1028-cycle7.upl" read, 582 upper limits, 582 assignments. - candid: distance unique 260 duplicate distance constraints deleted. - candid: distance multiple 453 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 754 upper limits, 754 assignments. - candid: caltab Distance constraints: -2.99 A: 9 1.2% 3.00-3.99 A: 187 24.8% 4.00-4.99 A: 386 51.2% 5.00-5.99 A: 172 22.8% 6.00- A: 0 0.0% All: 754 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 99 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 754 upper limits, 754 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 34 s, f = 5.03093. Structure annealed in 34 s, f = 5.63861. Structure annealed in 34 s, f = 3.77222. Structure annealed in 34 s, f = 6.35457. Structure annealed in 34 s, f = 5.05787. Structure annealed in 34 s, f = 6.77004. Structure annealed in 33 s, f = 5.85153. Structure annealed in 33 s, f = 4.47772. Structure annealed in 35 s, f = 61.9759. Structure annealed in 36 s, f = 55.4605. Structure annealed in 34 s, f = 4.95728. Structure annealed in 35 s, f = 20.0814. Structure annealed in 34 s, f = 3.87195. Structure annealed in 33 s, f = 4.89724. Structure annealed in 34 s, f = 5.08223. Structure annealed in 32 s, f = 5.04279. Structure annealed in 34 s, f = 4.52574. Structure annealed in 36 s, f = 148.346. Structure annealed in 34 s, f = 4.07703. Structure annealed in 34 s, f = 5.47523. Structure annealed in 34 s, f = 4.65380. Structure annealed in 34 s, f = 4.54340. Structure annealed in 35 s, f = 166.177. Structure annealed in 34 s, f = 9.20230. Structure annealed in 34 s, f = 4.09506. Structure annealed in 34 s, f = 4.36302. Structure annealed in 34 s, f = 4.95417. Structure annealed in 35 s, f = 5.17376. Structure annealed in 33 s, f = 5.06994. Structure annealed in 34 s, f = 6.12211. Structure annealed in 34 s, f = 4.50287. Structure annealed in 34 s, f = 3.87053. Structure annealed in 34 s, f = 6.52830. Structure annealed in 35 s, f = 6.21732. Structure annealed in 35 s, f = 4.59817. Structure annealed in 36 s, f = 4.86785. Structure annealed in 34 s, f = 5.49803. Structure annealed in 35 s, f = 20.5533. Structure annealed in 36 s, f = 4.73464. Structure annealed in 35 s, f = 4.68531. Structure annealed in 34 s, f = 11.3439. Structure annealed in 34 s, f = 5.94213. Structure annealed in 34 s, f = 9.51536. Structure annealed in 35 s, f = 3.99053. Structure annealed in 33 s, f = 6.27920. Structure annealed in 34 s, f = 3.99724. Structure annealed in 37 s, f = 174.101. Structure annealed in 35 s, f = 4.95633. Structure annealed in 34 s, f = 11.0207. Structure annealed in 35 s, f = 5.53273. Structure annealed in 33 s, f = 5.43016. Structure annealed in 36 s, f = 4.51219. Structure annealed in 35 s, f = 6.22664. Structure annealed in 35 s, f = 4.47124. Structure annealed in 34 s, f = 4.96354. Structure annealed in 35 s, f = 5.04120. Structure annealed in 35 s, f = 7.00627. Structure annealed in 33 s, f = 12.7907. Structure annealed in 35 s, f = 62.5761. Structure annealed in 35 s, f = 4.74312. Structure annealed in 35 s, f = 5.06471. Structure annealed in 34 s, f = 7.36358. Structure annealed in 35 s, f = 4.66846. Structure annealed in 33 s, f = 4.57133. Structure annealed in 35 s, f = 5.02755. Structure annealed in 36 s, f = 96.9895. Structure annealed in 35 s, f = 4.77640. Structure annealed in 34 s, f = 6.24833. Structure annealed in 35 s, f = 18.9825. Structure annealed in 33 s, f = 8.42885. Structure annealed in 35 s, f = 6.26198. Structure annealed in 36 s, f = 5.68780. Structure annealed in 34 s, f = 3.94595. Structure annealed in 33 s, f = 5.37155. Structure annealed in 35 s, f = 5.39982. Structure annealed in 34 s, f = 6.06487. Structure annealed in 35 s, f = 5.47155. Structure annealed in 35 s, f = 46.7269. Structure annealed in 34 s, f = 5.18674. Structure annealed in 35 s, f = 69.3149. Structure annealed in 34 s, f = 6.73452. Structure annealed in 35 s, f = 4.42561. Structure annealed in 35 s, f = 5.30270. Structure annealed in 34 s, f = 43.1788. Structure annealed in 34 s, f = 7.35663. Structure annealed in 33 s, f = 6.83497. Structure annealed in 34 s, f = 4.55853. Structure annealed in 34 s, f = 4.98951. Structure annealed in 34 s, f = 5.17195. Structure annealed in 34 s, f = 6.23267. Structure annealed in 33 s, f = 5.23428. Structure annealed in 34 s, f = 4.36172. Structure annealed in 35 s, f = 6.91471. Structure annealed in 34 s, f = 5.33939. Structure annealed in 33 s, f = 4.42728. Structure annealed in 34 s, f = 57.7281. Structure annealed in 37 s, f = 200.931. Structure annealed in 36 s, f = 63.8811. Structure annealed in 35 s, f = 9.33627. Structure annealed in 36 s, f = 128.568. 100 structures finished in 1673 s (16 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 3.77 27 10.0 0.63 3 6.3 0.29 1 51.5 5.85 2 3.87 36 10.0 0.63 2 6.4 0.29 3 71.2 5.89 3 3.87 41 11.4 0.63 3 7.0 0.26 1 67.8 5.98 4 3.95 41 12.2 0.62 1 6.6 0.25 0 71.3 4.69 5 3.99 39 11.2 0.59 2 7.8 0.30 1 60.2 5.69 6 4.00 33 10.8 0.61 2 7.8 0.29 1 57.9 5.12 7 4.08 50 12.1 0.54 2 9.1 0.31 0 57.0 4.18 8 4.10 38 10.8 0.63 2 7.1 0.25 2 73.3 7.11 9 4.36 49 12.5 0.63 1 7.8 0.25 3 71.1 5.69 10 4.36 45 12.7 0.61 2 7.4 0.22 0 67.2 4.58 11 4.43 37 10.8 0.60 2 9.0 0.22 3 72.5 6.59 12 4.43 41 12.2 0.63 2 8.5 0.35 1 72.9 5.60 13 4.47 50 12.7 0.52 3 7.7 0.24 3 95.2 7.00 14 4.48 47 12.8 0.65 2 7.9 0.37 0 43.5 3.35 15 4.50 50 12.5 0.62 2 8.2 0.26 2 76.9 10.81 16 4.53 45 12.3 0.64 3 7.6 0.27 2 79.7 6.60 17 4.53 45 12.7 0.54 2 7.3 0.31 2 55.3 6.94 18 4.54 40 11.6 0.63 2 8.3 0.25 0 74.7 4.70 19 4.56 39 12.4 0.60 2 7.4 0.37 0 57.0 3.96 20 4.57 43 12.7 0.64 2 7.3 0.26 2 93.0 5.23 Ave 4.27 42 11.8 0.61 2 7.6 0.28 1 68.5 5.78 +/- 0.27 6 0.9 0.03 1 0.7 0.04 1 12.6 1.54 Min 3.77 27 10.0 0.52 1 6.3 0.22 0 43.5 3.35 Max 4.57 50 12.8 0.65 3 9.1 0.37 3 95.2 10.81 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>