___________________________________________________________________ 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_17a prot=at3g01050_final calc ulation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no_17a 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, 992 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, 992 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_17a Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 992 chemical shifts. - peakcheck: read peaks n15no_17a Peak list "n15no_17a.peaks" read, 1104 peaks, 688 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 HB2 LEU 17 1.752 1.338 0.414 1 HB3 LEU 17 1.360 1.603 0.248 3 HG13 ILE 19 1.685 1.356 0.329 1 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 QG2 THR 96 0.705 1.119 0.414 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 97 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- 10 166 1 0.414 QG2 THR 96 171 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 11 204 1 0.219 HB3 LEU 17 205 1 -0.414 HB2 LEU 17 214 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 11 267 1 -0.329 HG13 ILE 19 270 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 15 166 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, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no_17a.peaks append Peak list "n15no_17a.peaks" read, 1104 peaks, 688 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3242 peaks set. - candid:loadlists: peaks select none 0 of 3242 peaks, 0 of 3242 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3242 peaks deleted. - candid:loadlists: peaks select "! *, *" 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 4549 of 7616 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.95E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1086 upper limits added, 9/0 at lower/upper bound, average 3.64 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 1086 upper limits, 3656 assignments. - candid: caltab Distance constraints: -2.99 A: 129 11.9% 3.00-3.99 A: 678 62.4% 4.00-4.99 A: 274 25.2% 5.00-5.99 A: 5 0.5% 6.00- A: 0 0.0% All: 1086 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 382 of 7616 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.68E+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, 212 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" 1104 of 3242 peaks, 2685 of 7616 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.30E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 647 upper limits added, 1/34 at lower/upper bound, average 3.96 A. - candid: write upl n15no_17a-cycle1.upl Distance constraint file "n15no_17a-cycle1.upl" written, 647 upper limits, 2217 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.9% 3.00-3.99 A: 349 53.9% 4.00-4.99 A: 243 37.6% 5.00-5.99 A: 36 5.6% 6.00- A: 0 0.0% All: 647 100.0% - candid: distance delete 2217 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 1086 upper limits, 3656 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 72 upper limits, 212 assignments. - candid: distance unique 39 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle1.upl append Distance constraint file "n15no_17a-cycle1.upl" read, 647 upper limits, 2217 assignments. - candid: distance unique 38 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 339 of 1728 distance constraints, 1322 of 5939 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 339 constraints: 3 unchanged, 336 combined, 0 deleted. - candid: distance select "*, *" 1728 of 1728 distance constraints, 7425 of 7425 assignments selected. - candid: distance multiple 447 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1281 upper limits, 6278 assignments. - candid: caltab Distance constraints: -2.99 A: 109 8.5% 3.00-3.99 A: 880 68.7% 4.00-4.99 A: 276 21.5% 5.00-5.99 A: 16 1.2% 6.00- A: 0 0.0% All: 1281 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, 1281 upper limits, 6278 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 86 s, f = 355.023. Structure annealed in 86 s, f = 497.350. Structure annealed in 87 s, f = 240.032. Structure annealed in 87 s, f = 400.984. Structure annealed in 95 s, f = 348.741. Structure annealed in 94 s, f = 299.459. Structure annealed in 90 s, f = 245.467. Structure annealed in 93 s, f = 334.469. Structure annealed in 97 s, f = 335.812. Structure annealed in 100 s, f = 339.000. Structure annealed in 96 s, f = 301.003. Structure annealed in 99 s, f = 377.486. Structure annealed in 97 s, f = 223.364. Structure annealed in 98 s, f = 234.201. Structure annealed in 99 s, f = 278.880. Structure annealed in 100 s, f = 331.278. Structure annealed in 97 s, f = 331.917. Structure annealed in 95 s, f = 246.932. Structure annealed in 99 s, f = 297.924. Structure annealed in 98 s, f = 269.469. Structure annealed in 93 s, f = 258.636. Structure annealed in 97 s, f = 297.848. Structure annealed in 98 s, f = 365.358. Structure annealed in 95 s, f = 337.109. Structure annealed in 96 s, f = 418.193. Structure annealed in 99 s, f = 275.495. Structure annealed in 97 s, f = 236.529. Structure annealed in 97 s, f = 223.070. Structure annealed in 102 s, f = 453.834. Structure annealed in 101 s, f = 340.982. Structure annealed in 99 s, f = 383.573. Structure annealed in 96 s, f = 389.071. Structure annealed in 96 s, f = 238.007. Structure annealed in 100 s, f = 391.140. Structure annealed in 99 s, f = 393.681. Structure annealed in 99 s, f = 277.700. Structure annealed in 97 s, f = 315.351. Structure annealed in 94 s, f = 409.689. Structure annealed in 97 s, f = 235.045. Structure annealed in 99 s, f = 241.726. Structure annealed in 92 s, f = 340.914. Structure annealed in 95 s, f = 357.938. Structure annealed in 98 s, f = 391.036. Structure annealed in 95 s, f = 310.115. Structure annealed in 93 s, f = 235.818. Structure annealed in 97 s, f = 309.444. Structure annealed in 95 s, f = 331.408. Structure annealed in 96 s, f = 212.234. Structure annealed in 101 s, f = 487.787. Structure annealed in 96 s, f = 360.413. Structure annealed in 100 s, f = 282.296. Structure annealed in 101 s, f = 297.582. Structure annealed in 97 s, f = 342.810. Structure annealed in 97 s, f = 400.755. Structure annealed in 98 s, f = 292.472. Structure annealed in 99 s, f = 342.042. Structure annealed in 96 s, f = 302.806. Structure annealed in 101 s, f = 389.408. Structure annealed in 99 s, f = 323.934. Structure annealed in 96 s, f = 342.424. Structure annealed in 99 s, f = 367.457. Structure annealed in 98 s, f = 228.989. Structure annealed in 94 s, f = 331.840. Structure annealed in 101 s, f = 236.899. Structure annealed in 97 s, f = 315.317. Structure annealed in 96 s, f = 290.236. Structure annealed in 103 s, f = 424.721. Structure annealed in 96 s, f = 350.534. Structure annealed in 99 s, f = 378.563. Structure annealed in 97 s, f = 302.529. Structure annealed in 99 s, f = 223.878. Structure annealed in 100 s, f = 226.038. Structure annealed in 95 s, f = 272.542. Structure annealed in 97 s, f = 233.397. Structure annealed in 99 s, f = 348.722. Structure annealed in 99 s, f = 339.926. Structure annealed in 98 s, f = 246.069. Structure annealed in 98 s, f = 411.497. Structure annealed in 95 s, f = 198.018. Structure annealed in 99 s, f = 352.721. Structure annealed in 99 s, f = 276.470. Structure annealed in 96 s, f = 251.889. Structure annealed in 98 s, f = 391.302. Structure annealed in 97 s, f = 296.811. Structure annealed in 98 s, f = 324.659. Structure annealed in 101 s, f = 323.073. Structure annealed in 98 s, f = 198.064. Structure annealed in 101 s, f = 273.995. Structure annealed in 95 s, f = 227.648. Structure annealed in 101 s, f = 281.071. Structure annealed in 96 s, f = 348.512. Structure annealed in 99 s, f = 338.620. Structure annealed in 98 s, f = 261.357. Structure annealed in 97 s, f = 279.613. Structure annealed in 99 s, f = 280.227. Structure annealed in 97 s, f = 322.035. Structure annealed in 99 s, f = 287.599. Structure annealed in 102 s, f = 321.748. Structure annealed in 98 s, f = 264.510. Structure annealed in 96 s, f = 360.539. 100 structures finished in 4748 s (47 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 1 198.02 11 153.8 2.93 122 77.9 0.74 57 855.6 52.64 2 198.06 9 165.3 2.38 128 80.4 0.71 53 894.7 51.64 3 212.23 9 158.2 3.32 133 88.5 0.66 57 943.5 70.90 4 223.07 12 162.0 3.20 135 81.5 0.83 47 927.2142.57 5 223.36 13 187.1 2.13 149 88.1 0.67 50 859.2 70.98 6 223.88 16 172.5 2.72 135 83.1 0.68 40 874.9 66.60 7 226.04 15 161.0 2.40 166 100.4 0.69 51 935.6 56.37 8 227.65 17 175.2 2.44 143 85.7 0.68 52 882.9 46.14 9 228.99 7 182.2 3.58 150 98.1 0.76 60 995.7 52.52 10 233.40 10 175.6 4.24 148 90.2 0.93 59 1010.3 51.54 11 234.20 11 172.0 3.39 189 105.8 0.78 63 1032.3 38.68 12 235.05 14 175.0 2.83 172 94.6 0.75 62 1012.4 51.46 13 235.82 11 167.1 3.26 161 89.5 0.70 61 1074.1 64.87 14 236.53 10 172.5 3.84 166 97.7 0.66 58 1003.7 45.66 15 236.90 13 186.9 3.21 171 103.4 0.85 49 855.5 46.87 16 238.01 13 182.3 2.67 137 84.6 0.85 55 930.6 51.27 17 240.03 15 172.2 3.69 190 110.9 0.81 57 944.9 45.62 18 241.73 14 169.0 3.06 138 92.0 0.81 60 1108.6 65.43 19 245.47 12 193.9 2.65 167 101.2 0.79 46 882.1 40.57 20 246.07 15 170.0 2.66 177 103.6 0.78 50 1053.9 44.88 Ave 229.22 12 172.7 3.03 154 92.9 0.76 54 953.9 57.86 +/- 13.18 3 10.0 0.54 20 9.2 0.07 6 76.0 21.58 Min 198.02 7 153.8 2.13 122 77.9 0.66 40 855.5 38.68 Max 246.07 17 193.9 4.24 190 110.9 0.93 63 1108.6142.57 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, 1281 upper limits, 6278 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no_17a.peaks append Peak list "n15no_17a.peaks" read, 1104 peaks, 688 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3242 peaks set. - candid:loadlists: peaks select none 0 of 3242 peaks, 0 of 3242 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3242 peaks deleted. - candid:loadlists: peaks select "! *, *" 3242 of 3242 peaks, 3242 of 3242 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 : 71 with multiple assignment possibilities : 1201 with given assignment possibilities : 0 with unique volume contribution : 383 with multiple volume contributions : 889 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 584 with assignment : 1313 with unique assignment : 516 with multiple assignment : 797 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 : 1313 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.9 QD1 LEU 17 3.1 HE3 LYS+ 20 3.4 QD1 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 7.1 QG2 VAL 47 3.0 HB3 SER 49 3.4 HD3 ARG+ 53 2.7 HA1 GLY 58 8.0 HG2 PRO 59 4.3 HG3 LYS+ 60 2.5 HD3 LYS+ 60 2.9 HB3 LYS+ 63 2.9 QD2 LEU 67 3.6 QD1 ILE 68 2.9 HB3 SER 69 3.0 HB2 GLU- 75 5.1 HB3 SER 77 2.7 HB VAL 80 3.1 HG3 ARG+ 84 4.3 HD3 PRO 86 3.1 QG2 VAL 87 3.4 HB3 ASN 89 3.0 QD2 LEU 90 3.0 QG1 VAL 99 3.9 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 : 32 with multiple volume contributions : 47 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 153 with assignment : 88 with unique assignment : 43 with multiple assignment : 45 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 62 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1104 with diagonal assignment : 107 without assignment possibility : 266 with one assignment possibility : 51 with multiple assignment possibilities : 680 with given assignment possibilities : 0 with unique volume contribution : 236 with multiple volume contributions : 495 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 348 with assignment : 756 with unique assignment : 326 with multiple assignment : 430 with reference assignment : 654 with identical reference assignment : 251 with compatible reference assignment : 243 with incompatible reference assignment : 124 with additional reference assignment : 36 with additional assignment : 138 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HA ASN 15 5.5 HA GLN 16 2.5 HN LYS+ 20 3.0 HN SER 27 5.0 HN GLU- 45 3.1 HA1 GLY 58 3.8 HN THR 96 6.0 HN VAL 99 3.0 HN LYS+ 108 3.0 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 4148 of 6745 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 3242 peaks, 373 of 6745 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 2224 of 6745 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.47E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 6745 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 3782 of 6054 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.87E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1070 upper limits added, 6/4 at lower/upper bound, average 3.95 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 1070 upper limits, 2873 assignments. - candid: caltab Distance constraints: -2.99 A: 49 4.6% 3.00-3.99 A: 511 47.8% 4.00-4.99 A: 475 44.4% 5.00-5.99 A: 35 3.3% 6.00- A: 0 0.0% All: 1070 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 357 of 6054 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.46E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 4.19 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 72 upper limits, 187 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" 1104 of 3242 peaks, 1915 of 6054 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.39E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 601 upper limits added, 0/35 at lower/upper bound, average 4.28 A. - candid: write upl n15no_17a-cycle2.upl Distance constraint file "n15no_17a-cycle2.upl" written, 601 upper limits, 1401 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 183 30.4% 4.00-4.99 A: 352 58.6% 5.00-5.99 A: 61 10.1% 6.00- A: 0 0.0% All: 601 100.0% - candid: distance delete 1401 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 1070 upper limits, 2873 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 72 upper limits, 187 assignments. - candid: distance unique 61 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle2.upl append Distance constraint file "n15no_17a-cycle2.upl" read, 601 upper limits, 1401 assignments. - candid: distance unique 102 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 246 of 1580 distance constraints, 852 of 4246 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 246 constraints: 2 unchanged, 244 combined, 0 deleted. - candid: distance select "*, *" 1580 of 1580 distance constraints, 5092 of 5092 assignments selected. - candid: distance multiple 497 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1083 upper limits, 4137 assignments. - candid: caltab Distance constraints: -2.99 A: 28 2.6% 3.00-3.99 A: 531 49.0% 4.00-4.99 A: 485 44.8% 5.00-5.99 A: 38 3.5% 6.00- A: 0 0.0% All: 1083 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, 1083 upper limits, 4137 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 66 s, f = 119.892. Structure annealed in 65 s, f = 85.1644. Structure annealed in 68 s, f = 118.295. Structure annealed in 68 s, f = 68.4383. Structure annealed in 65 s, f = 66.4608. Structure annealed in 66 s, f = 85.1971. Structure annealed in 67 s, f = 79.3083. Structure annealed in 66 s, f = 70.2494. Structure annealed in 66 s, f = 175.319. Structure annealed in 68 s, f = 94.7780. Structure annealed in 65 s, f = 87.9360. Structure annealed in 66 s, f = 59.0188. Structure annealed in 66 s, f = 85.4106. Structure annealed in 70 s, f = 104.481. Structure annealed in 67 s, f = 90.2340. Structure annealed in 69 s, f = 87.9030. Structure annealed in 64 s, f = 86.1844. Structure annealed in 68 s, f = 124.023. Structure annealed in 70 s, f = 73.5125. Structure annealed in 65 s, f = 74.5690. Structure annealed in 70 s, f = 129.753. Structure annealed in 68 s, f = 94.0303. Structure annealed in 68 s, f = 74.7199. Structure annealed in 65 s, f = 104.615. Structure annealed in 67 s, f = 102.737. Structure annealed in 67 s, f = 69.0485. Structure annealed in 67 s, f = 97.9926. Structure annealed in 68 s, f = 73.5188. Structure annealed in 67 s, f = 65.3126. Structure annealed in 66 s, f = 115.356. Structure annealed in 68 s, f = 99.7991. Structure annealed in 69 s, f = 127.306. Structure annealed in 71 s, f = 60.1515. Structure annealed in 70 s, f = 100.401. Structure annealed in 69 s, f = 76.2021. Structure annealed in 74 s, f = 131.153. Structure annealed in 67 s, f = 138.491. Structure annealed in 67 s, f = 115.714. Structure annealed in 65 s, f = 72.0310. Structure annealed in 64 s, f = 63.7671. Structure annealed in 68 s, f = 114.298. Structure annealed in 68 s, f = 66.4935. Structure annealed in 69 s, f = 69.0524. Structure annealed in 66 s, f = 70.0872. Structure annealed in 64 s, f = 64.5762. Structure annealed in 65 s, f = 134.577. Structure annealed in 65 s, f = 79.7270. Structure annealed in 67 s, f = 116.250. Structure annealed in 62 s, f = 117.828. Structure annealed in 62 s, f = 89.8094. Structure annealed in 62 s, f = 67.0470. Structure annealed in 62 s, f = 56.1904. Structure annealed in 62 s, f = 61.1721. Structure annealed in 62 s, f = 107.691. Structure annealed in 66 s, f = 109.072. Structure annealed in 64 s, f = 68.2346. Structure annealed in 63 s, f = 96.4796. Structure annealed in 65 s, f = 74.0232. Structure annealed in 64 s, f = 86.0976. Structure annealed in 64 s, f = 102.715. Structure annealed in 65 s, f = 92.1200. Structure annealed in 64 s, f = 63.4118. Structure annealed in 66 s, f = 89.5215. Structure annealed in 63 s, f = 91.9974. Structure annealed in 66 s, f = 59.5164. Structure annealed in 63 s, f = 107.340. Structure annealed in 64 s, f = 118.669. Structure annealed in 66 s, f = 67.4951. Structure annealed in 65 s, f = 79.9845. Structure annealed in 68 s, f = 62.7711. Structure annealed in 64 s, f = 86.3961. Structure annealed in 66 s, f = 102.034. Structure annealed in 68 s, f = 135.829. Structure annealed in 66 s, f = 64.4763. Structure annealed in 65 s, f = 115.611. Structure annealed in 63 s, f = 78.2730. Structure annealed in 68 s, f = 171.761. Structure annealed in 68 s, f = 97.5118. Structure annealed in 68 s, f = 105.460. Structure annealed in 68 s, f = 112.594. Structure annealed in 66 s, f = 72.5273. Structure annealed in 66 s, f = 76.3087. Structure annealed in 66 s, f = 99.5720. Structure annealed in 64 s, f = 50.9977. Structure annealed in 64 s, f = 84.6375. Structure annealed in 65 s, f = 86.6065. Structure annealed in 68 s, f = 153.785. Structure annealed in 64 s, f = 66.9748. Structure annealed in 68 s, f = 106.597. Structure annealed in 66 s, f = 57.5898. Structure annealed in 64 s, f = 91.4660. Structure annealed in 66 s, f = 97.6679. Structure annealed in 65 s, f = 77.9136. Structure annealed in 64 s, f = 71.5403. Structure annealed in 64 s, f = 118.590. Structure annealed in 66 s, f = 70.9410. Structure annealed in 69 s, f = 116.935. Structure annealed in 65 s, f = 115.669. Structure annealed in 65 s, f = 64.1143. Structure annealed in 65 s, f = 88.0242. 100 structures finished in 3207 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 51.00 8 63.3 1.86 31 32.2 0.42 30 391.9 26.04 2 56.19 9 62.0 1.92 38 36.4 0.61 35 497.1 29.08 3 57.59 9 64.3 1.17 47 41.1 0.53 37 514.5 30.38 4 59.02 9 65.2 1.48 21 33.7 0.58 36 525.3 39.60 5 59.52 13 67.0 1.37 48 43.0 0.45 38 469.7 27.81 6 60.15 10 66.0 1.81 31 36.1 0.85 37 521.3 30.48 7 61.17 11 64.6 1.33 52 45.2 0.72 34 442.7 30.65 8 62.77 10 67.6 1.49 46 42.4 0.54 44 511.1 25.18 9 63.41 12 74.4 1.61 41 39.5 0.48 28 397.8 24.65 10 63.77 9 65.6 1.55 43 39.9 0.52 33 574.0 45.12 11 64.11 14 72.4 1.50 47 42.2 0.56 36 487.3 31.32 12 64.48 10 71.0 1.47 51 45.5 0.58 35 489.7 26.57 13 64.58 11 76.5 1.75 33 34.9 0.55 37 486.3 26.29 14 65.31 9 73.3 2.11 38 38.4 0.47 44 510.1 29.33 15 66.46 13 73.4 1.56 41 40.5 0.77 41 533.2 21.06 16 66.49 14 69.9 1.93 40 38.5 0.61 37 526.4 25.48 17 66.97 10 72.1 1.55 51 42.7 0.54 37 522.5 35.42 18 67.05 14 75.9 2.36 42 42.2 0.44 41 529.0 24.53 19 67.50 11 74.3 1.48 37 41.1 0.38 29 483.1 37.12 20 68.23 11 72.6 1.31 54 47.2 0.53 41 587.5 29.74 Ave 62.79 11 69.6 1.63 42 40.1 0.56 37 500.0 29.79 +/- 4.33 2 4.5 0.29 8 3.9 0.11 4 47.4 5.62 Min 51.00 8 62.0 1.17 21 32.2 0.38 28 391.9 21.06 Max 68.23 14 76.5 2.36 54 47.2 0.85 44 587.5 45.12 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, 1083 upper limits, 4137 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no_17a.peaks append Peak list "n15no_17a.peaks" read, 1104 peaks, 688 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3242 peaks set. - candid:loadlists: peaks select none 0 of 3242 peaks, 0 of 3242 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3242 peaks deleted. - candid:loadlists: peaks select "! *, *" 3242 of 3242 peaks, 3242 of 3242 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 : 71 with multiple assignment possibilities : 1201 with given assignment possibilities : 0 with unique volume contribution : 707 with multiple volume contributions : 565 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 597 with assignment : 1300 with unique assignment : 829 with multiple assignment : 471 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 : 1300 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.2 QD1 LEU 17 3.3 HB2 PHE 21 2.6 QD1 LEU 23 3.0 QD2 LEU 23 3.0 QB ALA 33 5.0 HB3 PRO 35 8.4 HB3 SER 49 4.0 HA1 GLY 58 7.8 HG2 PRO 59 3.9 HG3 LYS+ 60 2.7 HD3 LYS+ 60 2.5 HB3 LYS+ 63 3.0 QD1 LEU 67 3.0 QD2 LEU 67 3.7 HA LEU 74 2.9 HB2 GLU- 75 4.1 HB3 GLU- 75 5.0 HB3 ASN 76 3.0 HB VAL 80 2.9 HG3 ARG+ 84 3.6 HD3 PRO 86 2.8 QG2 VAL 87 4.5 HB3 ASN 89 3.0 QD2 LEU 90 3.0 QG2 THR 96 4.5 QG1 VAL 99 4.0 QG2 ILE 100 2.7 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 : 47 with multiple volume contributions : 32 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 58 with multiple assignment : 29 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 : 1104 with diagonal assignment : 107 without assignment possibility : 266 with one assignment possibility : 51 with multiple assignment possibilities : 680 with given assignment possibilities : 0 with unique volume contribution : 438 with multiple volume contributions : 293 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 358 with assignment : 746 with unique assignment : 520 with multiple assignment : 226 with reference assignment : 654 with identical reference assignment : 369 with compatible reference assignment : 113 with incompatible reference assignment : 131 with additional reference assignment : 41 with additional assignment : 133 Atoms with eliminated volume contribution > 2.5: HN ALA 11 5.0 HN HIS+ 14 3.0 HA ASN 15 5.8 HA GLN 16 3.0 HN LYS+ 20 3.0 HN SER 27 5.0 HN GLU- 45 3.1 HB3 SER 49 2.9 HA LEU 74 2.7 HN GLU- 75 3.0 HN THR 96 7.0 HN VAL 99 3.0 HN LYS+ 108 3.0 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2725 of 4471 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.47E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 299 of 4471 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.74E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1447 of 4471 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.26E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4471 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2584 of 4228 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.72E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1042 upper limits added, 6/1 at lower/upper bound, average 3.87 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 1042 upper limits, 1647 assignments. - candid: caltab Distance constraints: -2.99 A: 62 6.0% 3.00-3.99 A: 535 51.3% 4.00-4.99 A: 427 41.0% 5.00-5.99 A: 18 1.7% 6.00- A: 0 0.0% All: 1042 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 295 of 4228 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 71 upper limits added, 0/0 at lower/upper bound, average 4.62 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 71 upper limits, 124 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.3% 4.00-4.99 A: 44 62.0% 5.00-5.99 A: 19 26.8% 6.00- A: 0 0.0% All: 71 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1349 of 4228 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.45E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 589 upper limits added, 0/35 at lower/upper bound, average 4.30 A. - candid: write upl n15no_17a-cycle3.upl Distance constraint file "n15no_17a-cycle3.upl" written, 589 upper limits, 823 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 169 28.7% 4.00-4.99 A: 354 60.1% 5.00-5.99 A: 62 10.5% 6.00- A: 0 0.0% All: 589 100.0% - candid: distance delete 823 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 1042 upper limits, 1647 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 71 upper limits, 124 assignments. - candid: distance unique 132 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle3.upl append Distance constraint file "n15no_17a-cycle3.upl" read, 589 upper limits, 823 assignments. - candid: distance unique 178 duplicate distance constraints deleted. - candid: distance multiple 432 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 960 upper limits, 1696 assignments. - candid: caltab Distance constraints: -2.99 A: 27 2.8% 3.00-3.99 A: 371 38.6% 4.00-4.99 A: 498 51.9% 5.00-5.99 A: 64 6.7% 6.00- A: 0 0.0% All: 960 100.0% - 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, 960 upper limits, 1696 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 = 120.720. Structure annealed in 45 s, f = 119.024. Structure annealed in 46 s, f = 148.252. Structure annealed in 43 s, f = 108.436. Structure annealed in 44 s, f = 98.2124. Structure annealed in 43 s, f = 117.025. Structure annealed in 46 s, f = 203.081. Structure annealed in 43 s, f = 121.515. Structure annealed in 45 s, f = 114.118. Structure annealed in 45 s, f = 104.985. Structure annealed in 46 s, f = 162.648. Structure annealed in 42 s, f = 121.114. Structure annealed in 45 s, f = 123.738. Structure annealed in 47 s, f = 129.644. Structure annealed in 44 s, f = 119.169. Structure annealed in 45 s, f = 149.533. Structure annealed in 46 s, f = 118.172. Structure annealed in 47 s, f = 127.261. Structure annealed in 41 s, f = 97.8900. Structure annealed in 43 s, f = 116.441. Structure annealed in 44 s, f = 110.106. Structure annealed in 45 s, f = 91.0029. Structure annealed in 44 s, f = 144.886. Structure annealed in 42 s, f = 108.462. Structure annealed in 47 s, f = 111.177. Structure annealed in 42 s, f = 107.045. Structure annealed in 45 s, f = 111.042. Structure annealed in 43 s, f = 144.072. Structure annealed in 44 s, f = 123.805. Structure annealed in 45 s, f = 154.035. Structure annealed in 44 s, f = 101.870. Structure annealed in 45 s, f = 105.430. Structure annealed in 43 s, f = 108.707. Structure annealed in 47 s, f = 146.520. Structure annealed in 45 s, f = 107.543. Structure annealed in 43 s, f = 117.088. Structure annealed in 44 s, f = 112.788. Structure annealed in 45 s, f = 196.194. Structure annealed in 45 s, f = 140.886. Structure annealed in 45 s, f = 85.3700. Structure annealed in 44 s, f = 92.5392. Structure annealed in 43 s, f = 117.978. Structure annealed in 43 s, f = 120.931. Structure annealed in 45 s, f = 130.537. Structure annealed in 45 s, f = 105.328. Structure annealed in 45 s, f = 132.007. Structure annealed in 43 s, f = 140.216. Structure annealed in 46 s, f = 116.068. Structure annealed in 42 s, f = 150.515. Structure annealed in 43 s, f = 95.0045. Structure annealed in 44 s, f = 132.071. Structure annealed in 46 s, f = 104.102. Structure annealed in 45 s, f = 142.856. Structure annealed in 45 s, f = 135.740. Structure annealed in 45 s, f = 136.884. Structure annealed in 44 s, f = 97.9361. Structure annealed in 44 s, f = 133.044. Structure annealed in 44 s, f = 210.455. Structure annealed in 45 s, f = 157.907. Structure annealed in 45 s, f = 126.815. Structure annealed in 46 s, f = 127.373. Structure annealed in 44 s, f = 131.749. Structure annealed in 45 s, f = 116.691. Structure annealed in 44 s, f = 123.037. Structure annealed in 43 s, f = 108.613. Structure annealed in 44 s, f = 166.542. Structure annealed in 45 s, f = 168.492. Structure annealed in 45 s, f = 221.967. Structure annealed in 45 s, f = 118.867. Structure annealed in 44 s, f = 125.752. Structure annealed in 43 s, f = 122.975. Structure annealed in 44 s, f = 116.862. Structure annealed in 46 s, f = 160.566. Structure annealed in 44 s, f = 157.936. Structure annealed in 45 s, f = 130.324. Structure annealed in 44 s, f = 123.221. Structure annealed in 45 s, f = 113.037. Structure annealed in 46 s, f = 116.660. Structure annealed in 44 s, f = 105.057. Structure annealed in 47 s, f = 101.637. Structure annealed in 44 s, f = 175.063. Structure annealed in 44 s, f = 125.424. Structure annealed in 44 s, f = 102.231. Structure annealed in 44 s, f = 100.362. Structure annealed in 46 s, f = 128.845. Structure annealed in 44 s, f = 146.764. Structure annealed in 45 s, f = 116.226. Structure annealed in 44 s, f = 186.623. Structure annealed in 45 s, f = 194.330. Structure annealed in 44 s, f = 115.844. Structure annealed in 45 s, f = 120.301. Structure annealed in 45 s, f = 128.191. Structure annealed in 44 s, f = 97.3307. Structure annealed in 44 s, f = 102.003. Structure annealed in 43 s, f = 165.146. Structure annealed in 45 s, f = 150.566. Structure annealed in 45 s, f = 136.185. Structure annealed in 43 s, f = 101.661. Structure annealed in 43 s, f = 105.188. Structure annealed in 43 s, f = 130.920. 100 structures finished in 2231 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 85.37 49 85.7 2.90 50 43.3 0.52 31 484.1 30.08 2 91.00 44 81.9 2.49 54 46.6 0.86 39 538.5 26.12 3 92.54 51 88.6 2.18 58 46.0 0.56 38 557.7 44.06 4 95.00 55 88.7 2.46 57 46.0 0.55 44 604.1 34.49 5 97.33 52 89.1 2.51 69 46.3 0.65 43 664.7 31.83 6 97.89 54 91.6 2.53 78 55.9 0.58 41 542.9 29.63 7 97.94 53 92.7 2.45 59 48.8 0.63 37 574.0 36.63 8 98.21 44 88.7 2.93 59 43.3 0.56 43 602.2 46.19 9 100.36 54 93.6 2.01 66 55.0 0.73 34 519.1 33.43 10 101.64 61 97.5 2.39 72 52.6 0.71 46 654.1 29.48 11 101.66 49 93.7 3.04 67 48.4 0.76 43 594.9 25.47 12 101.87 57 89.3 2.54 59 50.7 0.53 40 593.5 33.25 13 102.00 48 87.0 2.26 85 57.4 0.74 35 540.1 38.06 14 102.23 46 88.6 2.46 73 51.3 0.76 40 551.2 47.86 15 104.10 49 87.8 2.90 76 55.0 0.64 34 555.5 44.13 16 104.99 47 91.7 3.15 74 50.4 0.62 36 600.7 39.46 17 105.06 47 92.0 2.44 78 57.5 0.82 44 635.2 45.12 18 105.19 53 91.6 2.50 64 48.9 0.53 40 662.7 45.12 19 105.33 64 98.6 2.48 56 47.4 0.62 39 561.3 28.37 20 105.43 51 86.9 1.78 77 57.9 0.88 46 714.3 38.93 Ave 99.76 51 90.3 2.52 67 50.4 0.66 40 587.5 36.39 +/- 5.31 5 3.8 0.33 10 4.6 0.11 4 55.3 7.01 Min 85.37 44 81.9 1.78 50 43.3 0.52 31 484.1 25.47 Max 105.43 64 98.6 3.15 85 57.9 0.88 46 714.3 47.86 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, 960 upper limits, 1696 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no_17a.peaks append Peak list "n15no_17a.peaks" read, 1104 peaks, 688 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3242 peaks set. - candid:loadlists: peaks select none 0 of 3242 peaks, 0 of 3242 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3242 peaks deleted. - candid:loadlists: peaks select "! *, *" 3242 of 3242 peaks, 3242 of 3242 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 : 71 with multiple assignment possibilities : 1201 with given assignment possibilities : 0 with unique volume contribution : 755 with multiple volume contributions : 517 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 587 with assignment : 1310 with unique assignment : 870 with multiple assignment : 440 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 : 1310 Atoms with eliminated volume contribution > 2.5: HA LEU 17 2.6 QD1 LEU 17 2.6 HB2 PHE 21 2.8 QD1 LEU 23 3.0 QD2 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 8.1 HB THR 39 3.4 QG2 VAL 40 2.6 HB3 SER 49 3.8 HA1 GLY 58 4.9 HG2 PRO 59 2.7 HD3 PRO 59 2.7 HB3 LYS+ 63 3.8 QD1 LEU 67 3.0 QD2 LEU 67 3.1 HB2 GLU- 75 4.3 HB3 GLU- 75 3.1 HB3 ASN 76 2.5 HB VAL 80 2.9 HD3 PRO 86 2.9 QG2 VAL 87 4.0 HB3 ASN 89 3.0 QD2 LEU 90 3.0 QG2 THR 96 4.2 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 : 50 with multiple volume contributions : 29 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 61 with multiple assignment : 26 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 : 1104 with diagonal assignment : 107 without assignment possibility : 266 with one assignment possibility : 51 with multiple assignment possibilities : 680 with given assignment possibilities : 0 with unique volume contribution : 464 with multiple volume contributions : 267 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 357 with assignment : 747 with unique assignment : 541 with multiple assignment : 206 with reference assignment : 654 with identical reference assignment : 372 with compatible reference assignment : 111 with incompatible reference assignment : 129 with additional reference assignment : 42 with additional assignment : 135 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN HIS+ 14 3.0 HA ASN 15 4.7 HA GLN 16 3.3 HN LYS+ 20 3.0 HN SER 27 5.0 HB3 PRO 35 3.2 HN GLU- 45 3.0 HA1 GLY 58 2.8 HN GLU- 75 4.0 HN VAL 94 3.0 HN THR 96 6.0 HN VAL 99 4.0 HN LYS+ 108 3.0 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2579 of 4238 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 281 of 4238 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.17E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1378 of 4238 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.93E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4238 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2433 of 4023 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.68E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1017 upper limits added, 9/0 at lower/upper bound, average 3.61 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 1017 upper limits, 1471 assignments. - candid: caltab Distance constraints: -2.99 A: 138 13.6% 3.00-3.99 A: 643 63.2% 4.00-4.99 A: 233 22.9% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 1017 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 278 of 4023 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.21E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/0 at lower/upper bound, average 4.09 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 69 upper limits, 105 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.4% 3.00-3.99 A: 25 36.2% 4.00-4.99 A: 43 62.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1312 of 4023 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.26E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 580 upper limits added, 0/35 at lower/upper bound, average 4.21 A. - candid: write upl n15no_17a-cycle4.upl Distance constraint file "n15no_17a-cycle4.upl" written, 580 upper limits, 777 assignments. - candid: caltab Distance constraints: -2.99 A: 6 1.0% 3.00-3.99 A: 203 35.0% 4.00-4.99 A: 319 55.0% 5.00-5.99 A: 52 9.0% 6.00- A: 0 0.0% All: 580 100.0% - candid: distance delete 777 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 1017 upper limits, 1471 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 69 upper limits, 105 assignments. - candid: distance unique 133 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle4.upl append Distance constraint file "n15no_17a-cycle4.upl" read, 580 upper limits, 777 assignments. - candid: distance unique 180 duplicate distance constraints deleted. - candid: distance multiple 390 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 963 upper limits, 1512 assignments. - candid: caltab Distance constraints: -2.99 A: 59 6.1% 3.00-3.99 A: 505 52.4% 4.00-4.99 A: 368 38.2% 5.00-5.99 A: 31 3.2% 6.00- A: 0 0.0% All: 963 100.0% - 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, 963 upper limits, 1512 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 = 98.7387. Structure annealed in 42 s, f = 152.084. Structure annealed in 44 s, f = 73.2323. Structure annealed in 43 s, f = 57.7756. Structure annealed in 42 s, f = 70.3748. Structure annealed in 45 s, f = 74.0787. Structure annealed in 42 s, f = 75.1809. Structure annealed in 42 s, f = 103.007. Structure annealed in 42 s, f = 59.9100. Structure annealed in 42 s, f = 69.4816. Structure annealed in 43 s, f = 94.3667. Structure annealed in 43 s, f = 83.0983. Structure annealed in 42 s, f = 81.4800. Structure annealed in 41 s, f = 73.6569. Structure annealed in 41 s, f = 68.1962. Structure annealed in 42 s, f = 80.3260. Structure annealed in 41 s, f = 63.4519. Structure annealed in 40 s, f = 59.5520. Structure annealed in 41 s, f = 79.8195. Structure annealed in 42 s, f = 203.202. Structure annealed in 40 s, f = 63.1847. Structure annealed in 41 s, f = 72.2035. Structure annealed in 41 s, f = 64.0366. Structure annealed in 40 s, f = 70.0893. Structure annealed in 41 s, f = 89.8647. Structure annealed in 41 s, f = 108.009. Structure annealed in 41 s, f = 75.6198. Structure annealed in 41 s, f = 54.7255. Structure annealed in 41 s, f = 85.9304. Structure annealed in 42 s, f = 63.6314. Structure annealed in 41 s, f = 64.9266. Structure annealed in 43 s, f = 85.2938. Structure annealed in 41 s, f = 91.7799. Structure annealed in 42 s, f = 53.3355. Structure annealed in 42 s, f = 62.3953. Structure annealed in 41 s, f = 59.6821. Structure annealed in 41 s, f = 71.3396. Structure annealed in 42 s, f = 76.4388. Structure annealed in 41 s, f = 93.8849. Structure annealed in 41 s, f = 73.3307. Structure annealed in 41 s, f = 119.927. Structure annealed in 42 s, f = 72.2652. Structure annealed in 42 s, f = 57.7603. Structure annealed in 43 s, f = 117.372. Structure annealed in 41 s, f = 187.627. Structure annealed in 42 s, f = 69.6332. Structure annealed in 42 s, f = 85.6425. Structure annealed in 41 s, f = 89.9853. Structure annealed in 44 s, f = 55.5070. Structure annealed in 39 s, f = 121.502. Structure annealed in 43 s, f = 207.461. Structure annealed in 42 s, f = 61.0186. Structure annealed in 41 s, f = 60.5949. Structure annealed in 43 s, f = 66.0945. Structure annealed in 41 s, f = 70.5516. Structure annealed in 42 s, f = 60.8384. Structure annealed in 43 s, f = 65.7704. Structure annealed in 43 s, f = 97.2415. Structure annealed in 41 s, f = 64.0229. Structure annealed in 42 s, f = 73.7341. Structure annealed in 41 s, f = 53.0734. Structure annealed in 42 s, f = 60.8972. Structure annealed in 41 s, f = 79.7738. Structure annealed in 40 s, f = 71.0892. Structure annealed in 40 s, f = 84.9983. Structure annealed in 43 s, f = 95.9927. Structure annealed in 43 s, f = 63.8804. Structure annealed in 41 s, f = 96.0214. Structure annealed in 42 s, f = 61.7302. Structure annealed in 42 s, f = 299.919. Structure annealed in 43 s, f = 112.825. Structure annealed in 41 s, f = 115.900. Structure annealed in 42 s, f = 64.7464. Structure annealed in 42 s, f = 76.2736. Structure annealed in 42 s, f = 78.7734. Structure annealed in 40 s, f = 66.8584. Structure annealed in 42 s, f = 102.777. Structure annealed in 43 s, f = 113.372. Structure annealed in 41 s, f = 107.489. Structure annealed in 42 s, f = 61.3153. Structure annealed in 42 s, f = 64.6415. Structure annealed in 41 s, f = 81.6550. Structure annealed in 41 s, f = 55.4565. Structure annealed in 42 s, f = 66.7168. Structure annealed in 41 s, f = 133.589. Structure annealed in 42 s, f = 63.1010. Structure annealed in 40 s, f = 77.9935. Structure annealed in 42 s, f = 115.705. Structure annealed in 42 s, f = 73.7811. Structure annealed in 40 s, f = 63.2579. Structure annealed in 42 s, f = 68.0082. Structure annealed in 41 s, f = 86.9677. Structure annealed in 42 s, f = 129.671. Structure annealed in 42 s, f = 80.6114. Structure annealed in 42 s, f = 78.2022. Structure annealed in 40 s, f = 60.8501. Structure annealed in 42 s, f = 103.547. Structure annealed in 42 s, f = 60.8177. Structure annealed in 41 s, f = 67.4735. Structure annealed in 41 s, f = 63.8644. 100 structures finished in 2006 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 53.07 114 73.7 1.13 33 33.1 0.44 29 378.0 22.45 2 53.34 101 73.1 1.81 41 31.4 0.54 28 379.2 27.39 3 54.73 108 73.7 1.06 39 34.0 0.63 29 418.4 25.76 4 55.46 101 75.5 1.13 37 35.6 0.46 31 392.1 28.53 5 55.51 113 78.0 1.04 44 35.5 0.59 22 359.9 24.36 6 57.76 96 75.3 1.27 36 32.6 0.71 33 376.2 21.14 7 57.78 103 77.5 1.37 31 33.3 0.51 33 363.7 21.89 8 59.55 104 76.4 1.55 41 37.6 0.60 27 417.4 33.29 9 59.68 116 80.9 1.09 41 37.3 0.46 21 364.8 23.80 10 59.91 97 74.6 1.65 34 35.9 0.42 32 376.7 26.56 11 60.59 105 80.0 1.35 45 38.1 0.48 31 410.0 23.38 12 60.82 104 77.9 1.33 36 33.4 0.61 24 379.7 26.53 13 60.84 101 73.7 1.54 48 39.7 0.76 26 399.6 22.65 14 60.85 109 80.3 1.27 44 37.8 0.61 36 424.3 20.57 15 60.90 102 75.6 1.20 40 36.7 0.71 32 382.1 24.46 16 61.02 107 79.1 1.27 48 38.7 0.71 29 360.2 23.99 17 61.32 115 85.8 1.00 44 35.7 0.47 27 359.2 20.08 18 61.73 97 77.7 1.57 40 36.9 0.83 28 337.6 19.77 19 62.40 107 77.8 1.28 49 39.6 0.68 26 366.0 25.64 20 63.10 105 77.9 1.63 45 38.3 0.58 30 372.2 25.70 Ave 59.02 105 77.2 1.33 41 36.1 0.59 29 380.9 24.40 +/- 2.97 6 3.0 0.22 5 2.4 0.11 4 22.4 3.16 Min 53.07 96 73.1 1.00 31 31.4 0.42 21 337.6 19.77 Max 63.10 116 85.8 1.81 49 39.7 0.83 36 424.3 33.29 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, 963 upper limits, 1512 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no_17a.peaks append Peak list "n15no_17a.peaks" read, 1104 peaks, 688 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3242 peaks set. - candid:loadlists: peaks select none 0 of 3242 peaks, 0 of 3242 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3242 peaks deleted. - candid:loadlists: peaks select "! *, *" 3242 of 3242 peaks, 3242 of 3242 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 : 71 with multiple assignment possibilities : 1201 with given assignment possibilities : 0 with unique volume contribution : 862 with multiple volume contributions : 410 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 597 with assignment : 1300 with unique assignment : 958 with multiple assignment : 342 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 : 1300 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.8 HA LEU 17 2.7 QD1 LEU 17 3.7 HB2 PHE 21 2.7 QD1 LEU 23 3.0 QD2 LEU 23 3.0 QD1 ILE 29 3.2 QB ALA 33 4.0 HB3 PRO 35 7.8 HB THR 39 4.0 QG2 VAL 40 3.0 QB ALA 42 2.9 HB3 SER 49 3.5 HA1 GLY 58 4.0 HD3 PRO 59 2.5 HB3 LYS+ 63 2.9 HG2 GLU- 64 2.5 QD1 LEU 67 3.0 QD2 LEU 67 3.0 HB2 GLU- 75 5.7 HB3 GLU- 75 3.9 HB3 ASN 76 2.5 HB VAL 80 3.1 HG3 ARG+ 84 2.9 HD3 PRO 86 3.1 QG2 VAL 87 4.1 HB3 ASN 89 3.0 QD2 LEU 90 3.0 QG2 THR 96 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 : 57 with multiple volume contributions : 22 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 67 with multiple assignment : 20 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 : 1104 with diagonal assignment : 107 without assignment possibility : 266 with one assignment possibility : 51 with multiple assignment possibilities : 680 with given assignment possibilities : 0 with unique volume contribution : 519 with multiple volume contributions : 212 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 366 with assignment : 738 with unique assignment : 582 with multiple assignment : 156 with reference assignment : 654 with identical reference assignment : 390 with compatible reference assignment : 84 with incompatible reference assignment : 134 with additional reference assignment : 46 with additional assignment : 130 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.9 HN HIS+ 14 3.0 HA ASN 15 7.9 HD22 ASN 15 3.0 HA GLN 16 3.3 HN GLU- 18 2.5 HN LYS+ 20 3.0 HN SER 27 5.0 HN GLU- 45 3.0 HD2 PRO 52 2.5 HN ARG+ 84 3.0 HN VAL 94 3.0 HN THR 96 7.9 HN VAL 99 4.0 HN LYS+ 108 2.9 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2401 of 3968 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 270 of 3968 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1297 of 3968 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.29E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3968 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2310 of 3835 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.48E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1011 upper limits added, 6/0 at lower/upper bound, average 3.69 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 1011 upper limits, 1342 assignments. - candid: caltab Distance constraints: -2.99 A: 103 10.2% 3.00-3.99 A: 634 62.7% 4.00-4.99 A: 269 26.6% 5.00-5.99 A: 5 0.5% 6.00- A: 0 0.0% All: 1011 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 266 of 3835 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.38E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 4.11 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 70 upper limits, 94 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 26 37.1% 4.00-4.99 A: 44 62.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1259 of 3835 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.54E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 572 upper limits added, 0/34 at lower/upper bound, average 4.34 A. - candid: write upl n15no_17a-cycle5.upl Distance constraint file "n15no_17a-cycle5.upl" written, 572 upper limits, 716 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 147 25.7% 4.00-4.99 A: 357 62.4% 5.00-5.99 A: 64 11.2% 6.00- A: 0 0.0% All: 572 100.0% - candid: distance delete 716 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 1011 upper limits, 1342 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 70 upper limits, 94 assignments. - candid: distance unique 144 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle5.upl append Distance constraint file "n15no_17a-cycle5.upl" read, 572 upper limits, 716 assignments. - candid: distance unique 200 duplicate distance constraints deleted. - candid: distance multiple 409 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 900 upper limits, 1274 assignments. - candid: caltab Distance constraints: -2.99 A: 39 4.3% 3.00-3.99 A: 429 47.7% 4.00-4.99 A: 391 43.4% 5.00-5.99 A: 41 4.6% 6.00- A: 0 0.0% All: 900 100.0% - 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, 900 upper limits, 1274 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 = 45.6501. Structure annealed in 39 s, f = 38.1381. Structure annealed in 39 s, f = 134.253. Structure annealed in 38 s, f = 53.1338. Structure annealed in 39 s, f = 48.2040. Structure annealed in 39 s, f = 37.8460. Structure annealed in 37 s, f = 36.1573. Structure annealed in 40 s, f = 35.2310. Structure annealed in 37 s, f = 35.2841. Structure annealed in 39 s, f = 34.1847. Structure annealed in 39 s, f = 38.3755. Structure annealed in 38 s, f = 38.3680. Structure annealed in 39 s, f = 41.8525. Structure annealed in 39 s, f = 41.2033. Structure annealed in 40 s, f = 53.5159. Structure annealed in 41 s, f = 54.9150. Structure annealed in 38 s, f = 47.6027. Structure annealed in 39 s, f = 56.1753. Structure annealed in 39 s, f = 37.5375. Structure annealed in 38 s, f = 41.9577. Structure annealed in 39 s, f = 45.4711. Structure annealed in 38 s, f = 52.9445. Structure annealed in 37 s, f = 36.9470. Structure annealed in 40 s, f = 52.6852. Structure annealed in 37 s, f = 56.3259. Structure annealed in 39 s, f = 81.1198. Structure annealed in 38 s, f = 52.4847. Structure annealed in 39 s, f = 60.0119. Structure annealed in 38 s, f = 45.5552. Structure annealed in 40 s, f = 42.3145. Structure annealed in 38 s, f = 48.4114. Structure annealed in 40 s, f = 37.1035. Structure annealed in 39 s, f = 144.651. Structure annealed in 37 s, f = 42.1298. Structure annealed in 39 s, f = 57.9502. Structure annealed in 39 s, f = 45.5879. Structure annealed in 39 s, f = 44.6001. Structure annealed in 40 s, f = 177.558. Structure annealed in 38 s, f = 124.342. Structure annealed in 37 s, f = 39.3522. Structure annealed in 38 s, f = 33.9153. Structure annealed in 40 s, f = 49.2939. Structure annealed in 38 s, f = 40.1513. Structure annealed in 39 s, f = 36.2248. Structure annealed in 39 s, f = 40.3111. Structure annealed in 39 s, f = 38.9179. Structure annealed in 37 s, f = 44.3778. Structure annealed in 38 s, f = 36.1402. Structure annealed in 38 s, f = 37.7378. Structure annealed in 37 s, f = 39.2662. Structure annealed in 38 s, f = 44.5356. Structure annealed in 38 s, f = 50.3590. Structure annealed in 38 s, f = 37.3137. Structure annealed in 38 s, f = 49.5609. Structure annealed in 38 s, f = 40.0475. Structure annealed in 38 s, f = 45.6908. Structure annealed in 38 s, f = 64.6234. Structure annealed in 38 s, f = 40.4447. Structure annealed in 37 s, f = 36.2040. Structure annealed in 38 s, f = 37.5666. Structure annealed in 39 s, f = 41.1675. Structure annealed in 40 s, f = 84.8541. Structure annealed in 38 s, f = 38.4271. Structure annealed in 38 s, f = 41.8472. Structure annealed in 38 s, f = 47.0529. Structure annealed in 39 s, f = 44.8786. Structure annealed in 37 s, f = 38.6621. Structure annealed in 39 s, f = 60.9388. Structure annealed in 40 s, f = 50.1176. Structure annealed in 39 s, f = 60.8899. Structure annealed in 38 s, f = 46.1064. Structure annealed in 39 s, f = 38.2288. Structure annealed in 38 s, f = 58.0640. Structure annealed in 38 s, f = 43.2059. Structure annealed in 38 s, f = 45.2434. Structure annealed in 39 s, f = 56.3398. Structure annealed in 38 s, f = 122.214. Structure annealed in 39 s, f = 37.9114. Structure annealed in 39 s, f = 44.6463. Structure annealed in 37 s, f = 69.3319. Structure annealed in 40 s, f = 141.442. Structure annealed in 39 s, f = 32.9270. Structure annealed in 39 s, f = 54.5892. Structure annealed in 38 s, f = 59.5548. Structure annealed in 40 s, f = 40.4837. Structure annealed in 39 s, f = 74.4634. Structure annealed in 38 s, f = 38.4714. Structure annealed in 40 s, f = 36.3224. Structure annealed in 38 s, f = 45.9660. Structure annealed in 39 s, f = 40.7191. Structure annealed in 39 s, f = 63.2881. Structure annealed in 39 s, f = 58.7425. Structure annealed in 40 s, f = 88.3865. Structure annealed in 41 s, f = 164.479. Structure annealed in 37 s, f = 43.0851. Structure annealed in 38 s, f = 44.7688. Structure annealed in 38 s, f = 43.2157. Structure annealed in 39 s, f = 39.0872. Structure annealed in 38 s, f = 57.8525. Structure annealed in 40 s, f = 41.3262. 100 structures finished in 1866 s (18 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 32.93 141 50.2 1.13 22 25.3 0.42 22 313.8 19.46 2 33.91 151 52.4 1.21 23 25.6 0.46 27 340.8 19.40 3 34.18 146 53.3 1.13 23 25.6 0.48 20 270.8 18.87 4 35.23 154 53.1 1.29 18 24.5 0.51 26 356.1 19.71 5 35.28 151 53.0 1.16 20 25.6 0.38 22 341.3 21.14 6 36.14 161 56.6 1.05 30 28.6 0.35 27 321.9 23.00 7 36.16 144 53.3 1.21 26 27.0 0.61 25 291.4 16.52 8 36.20 153 54.4 1.47 22 26.3 0.38 19 343.2 21.21 9 36.22 155 54.8 1.08 19 27.4 0.39 26 348.7 19.04 10 36.32 157 55.7 1.06 20 25.8 0.42 26 364.6 21.19 11 36.95 147 54.5 1.30 24 27.2 0.61 25 322.8 19.44 12 37.10 157 55.2 1.08 25 26.5 0.51 26 314.6 20.97 13 37.31 157 57.9 0.95 27 28.6 0.47 24 325.8 18.47 14 37.54 155 56.7 1.12 28 28.9 0.51 21 288.7 20.85 15 37.57 145 54.8 1.27 23 26.1 0.39 26 317.6 23.74 16 37.74 153 56.9 1.02 25 27.9 0.51 24 307.3 23.28 17 37.85 149 55.4 1.26 32 27.4 0.55 24 305.6 19.69 18 37.91 137 52.3 1.15 30 29.8 0.52 26 342.7 19.31 19 38.14 153 56.4 0.99 25 27.1 0.46 27 349.2 17.91 20 38.23 153 57.6 1.48 14 27.3 0.44 29 315.9 19.39 Ave 36.45 151 54.7 1.17 24 26.9 0.47 25 324.1 20.13 +/- 1.46 6 1.9 0.14 4 1.3 0.07 3 23.8 1.76 Min 32.93 137 50.2 0.95 14 24.5 0.35 19 270.8 16.52 Max 38.23 161 57.9 1.48 32 29.8 0.61 29 364.6 23.74 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, 900 upper limits, 1274 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no_17a.peaks append Peak list "n15no_17a.peaks" read, 1104 peaks, 688 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3242 peaks set. - candid:loadlists: peaks select none 0 of 3242 peaks, 0 of 3242 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3242 peaks deleted. - candid:loadlists: peaks select "! *, *" 3242 of 3242 peaks, 3242 of 3242 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 : 71 with multiple assignment possibilities : 1201 with given assignment possibilities : 0 with unique volume contribution : 922 with multiple volume contributions : 350 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 597 with assignment : 1300 with unique assignment : 1001 with multiple assignment : 299 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 : 1300 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.7 QD1 LEU 17 3.9 HB2 PHE 21 2.7 HB3 LEU 23 2.9 QD1 LEU 23 2.9 QD2 LEU 23 3.0 QD1 ILE 29 4.0 QB ALA 33 3.9 HB3 PRO 35 8.5 HB THR 39 4.1 HB3 SER 49 3.9 HA1 GLY 58 4.5 HB3 LYS+ 63 2.6 HN GLU- 64 2.6 QD1 LEU 67 3.0 QD2 LEU 67 2.9 HB2 GLU- 75 4.4 HB3 GLU- 75 3.9 HB VAL 80 3.0 HG3 ARG+ 84 2.9 HD3 PRO 86 3.0 QG2 VAL 87 3.9 HB3 ASN 89 3.0 QD2 LEU 90 2.9 QB ALA 91 2.6 HB THR 95 2.5 QG2 THR 96 3.1 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 : 62 with multiple volume contributions : 17 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 72 with multiple assignment : 15 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 : 1104 with diagonal assignment : 107 without assignment possibility : 266 with one assignment possibility : 51 with multiple assignment possibilities : 680 with given assignment possibilities : 0 with unique volume contribution : 549 with multiple volume contributions : 182 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 366 with assignment : 738 with unique assignment : 603 with multiple assignment : 135 with reference assignment : 654 with identical reference assignment : 403 with compatible reference assignment : 70 with incompatible reference assignment : 134 with additional reference assignment : 47 with additional assignment : 131 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.8 HN HIS+ 14 3.0 HA ASN 15 7.8 HA GLN 16 3.3 HN GLU- 18 2.6 HN LYS+ 20 3.0 HN SER 27 5.0 HB3 PRO 35 2.6 HN GLU- 45 3.1 HD2 PRO 52 2.7 HA1 GLY 58 3.0 HN ARG+ 84 3.0 HN VAL 94 2.9 HN THR 96 7.9 HN VAL 99 4.0 HN LYS+ 108 2.8 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2307 of 3834 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.65E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 259 of 3834 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.13E+08 set for 1794 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1268 of 3834 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.67E+09 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3834 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2242 of 3735 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.26E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 1023 upper limits added, 3/6 at lower/upper bound, average 4.11 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 1023 upper limits, 1286 assignments. - candid: caltab Distance constraints: -2.99 A: 24 2.3% 3.00-3.99 A: 420 41.1% 4.00-4.99 A: 500 48.9% 5.00-5.99 A: 79 7.7% 6.00- A: 0 0.0% All: 1023 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 256 of 3735 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.15E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/6 at lower/upper bound, average 4.80 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 70 upper limits, 84 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.6% 4.00-4.99 A: 34 48.6% 5.00-5.99 A: 30 42.9% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1237 of 3735 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.69E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 568 upper limits added, 0/56 at lower/upper bound, average 4.71 A. - candid: write upl n15no_17a-cycle6.upl Distance constraint file "n15no_17a-cycle6.upl" written, 568 upper limits, 690 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 51 9.0% 4.00-4.99 A: 329 57.9% 5.00-5.99 A: 185 32.6% 6.00- A: 0 0.0% All: 568 100.0% - candid: distance delete 690 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 1023 upper limits, 1286 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 70 upper limits, 84 assignments. - candid: distance unique 150 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle6.upl append Distance constraint file "n15no_17a-cycle6.upl" read, 568 upper limits, 690 assignments. - candid: distance unique 205 duplicate distance constraints deleted. - candid: distance multiple 490 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 816 upper limits, 1085 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.3% 3.00-3.99 A: 197 24.1% 4.00-4.99 A: 426 52.2% 5.00-5.99 A: 182 22.3% 6.00- A: 0 0.0% All: 816 100.0% - 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, 816 upper limits, 1085 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 37 s, f = 11.4809. Structure annealed in 36 s, f = 24.1048. Structure annealed in 36 s, f = 17.7445. Structure annealed in 37 s, f = 13.3248. Structure annealed in 35 s, f = 16.8564. Structure annealed in 36 s, f = 40.7399. Structure annealed in 37 s, f = 13.4123. Structure annealed in 36 s, f = 12.4417. Structure annealed in 38 s, f = 25.1988. Structure annealed in 36 s, f = 27.6889. Structure annealed in 34 s, f = 14.1096. Structure annealed in 36 s, f = 18.8468. Structure annealed in 36 s, f = 16.6271. Structure annealed in 38 s, f = 23.2246. Structure annealed in 37 s, f = 15.2801. Structure annealed in 36 s, f = 28.7196. Structure annealed in 37 s, f = 14.1976. Structure annealed in 36 s, f = 24.8973. Structure annealed in 37 s, f = 15.3418. Structure annealed in 36 s, f = 12.0948. Structure annealed in 36 s, f = 59.2753. Structure annealed in 37 s, f = 14.6968. Structure annealed in 35 s, f = 12.7995. Structure annealed in 35 s, f = 13.1708. Structure annealed in 37 s, f = 69.7549. Structure annealed in 36 s, f = 12.4282. Structure annealed in 36 s, f = 26.4860. Structure annealed in 35 s, f = 16.4093. Structure annealed in 36 s, f = 109.250. Structure annealed in 37 s, f = 20.2419. Structure annealed in 36 s, f = 11.6480. Structure annealed in 35 s, f = 18.3494. Structure annealed in 36 s, f = 13.6159. Structure annealed in 35 s, f = 24.6483. Structure annealed in 37 s, f = 17.2543. Structure annealed in 36 s, f = 17.7581. Structure annealed in 37 s, f = 18.7495. Structure annealed in 35 s, f = 27.2042. Structure annealed in 37 s, f = 11.9160. Structure annealed in 35 s, f = 21.3571. Structure annealed in 37 s, f = 26.4409. Structure annealed in 35 s, f = 19.1720. Structure annealed in 36 s, f = 14.1420. Structure annealed in 35 s, f = 21.8993. Structure annealed in 37 s, f = 13.5926. Structure annealed in 37 s, f = 31.5684. Structure annealed in 37 s, f = 32.4300. Structure annealed in 36 s, f = 12.7152. Structure annealed in 36 s, f = 26.8290. Structure annealed in 36 s, f = 16.7557. Structure annealed in 37 s, f = 68.0081. Structure annealed in 35 s, f = 13.9037. Structure annealed in 37 s, f = 23.0495. Structure annealed in 36 s, f = 20.0170. Structure annealed in 36 s, f = 10.5652. Structure annealed in 36 s, f = 13.6949. Structure annealed in 36 s, f = 22.6111. Structure annealed in 37 s, f = 16.4663. Structure annealed in 36 s, f = 12.7621. Structure annealed in 36 s, f = 16.1938. Structure annealed in 38 s, f = 14.4032. Structure annealed in 34 s, f = 14.3199. Structure annealed in 36 s, f = 15.9348. Structure annealed in 37 s, f = 15.8710. Structure annealed in 36 s, f = 18.3676. Structure annealed in 36 s, f = 17.3049. Structure annealed in 36 s, f = 13.7519. Structure annealed in 36 s, f = 11.1870. Structure annealed in 37 s, f = 53.7337. Structure annealed in 36 s, f = 15.1885. Structure annealed in 36 s, f = 15.4055. Structure annealed in 36 s, f = 19.1735. Structure annealed in 37 s, f = 26.9258. Structure annealed in 35 s, f = 45.5636. Structure annealed in 36 s, f = 24.4491. Structure annealed in 36 s, f = 24.0802. Structure annealed in 36 s, f = 38.5376. Structure annealed in 38 s, f = 13.4724. Structure annealed in 36 s, f = 22.9998. Structure annealed in 35 s, f = 12.2642. Structure annealed in 36 s, f = 16.7023. Structure annealed in 36 s, f = 19.9389. Structure annealed in 36 s, f = 19.3052. Structure annealed in 36 s, f = 14.6256. Structure annealed in 37 s, f = 12.9423. Structure annealed in 36 s, f = 17.9432. Structure annealed in 35 s, f = 19.4209. Structure annealed in 37 s, f = 14.3001. Structure annealed in 36 s, f = 16.1914. Structure annealed in 36 s, f = 32.3084. Structure annealed in 35 s, f = 10.7913. Structure annealed in 36 s, f = 14.2752. Structure annealed in 36 s, f = 36.5091. Structure annealed in 36 s, f = 39.8120. Structure annealed in 35 s, f = 13.1107. Structure annealed in 35 s, f = 14.8503. Structure annealed in 36 s, f = 41.1540. Structure annealed in 36 s, f = 19.0689. Structure annealed in 36 s, f = 19.2931. Structure annealed in 35 s, f = 20.0717. 100 structures finished in 1744 s (17 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 10.57 81 24.1 0.69 7 12.7 0.26 6 127.9 12.23 2 10.79 75 21.4 0.94 2 11.3 0.43 13 177.4 16.13 3 11.19 76 22.2 0.68 4 12.0 0.28 13 191.7 15.31 4 11.48 87 25.1 0.65 5 14.8 0.27 6 170.5 11.97 5 11.65 84 24.3 0.66 5 12.1 0.35 12 183.7 16.96 6 11.92 67 22.6 0.90 6 12.1 0.37 14 173.4 10.06 7 12.09 73 22.1 0.95 9 11.9 0.47 7 177.9 15.42 8 12.26 94 26.3 0.92 5 13.1 0.40 10 148.3 13.21 9 12.43 80 24.8 0.70 8 14.1 0.28 12 151.1 9.93 10 12.44 91 26.2 0.69 5 14.1 0.36 12 176.5 10.04 11 12.72 75 23.7 0.84 7 14.7 0.43 11 181.1 10.33 12 12.76 76 24.4 0.87 6 14.4 0.33 11 169.6 14.08 13 12.80 83 25.7 0.63 8 14.0 0.35 8 149.9 8.31 14 12.94 95 26.7 0.70 5 14.3 0.43 8 142.3 12.81 15 13.11 81 24.6 0.74 6 14.4 0.28 12 230.6 17.54 16 13.17 76 24.0 1.37 9 13.0 0.32 8 157.5 14.23 17 13.33 82 25.1 0.95 6 13.3 0.46 12 197.1 15.49 18 13.41 76 23.8 0.98 10 14.5 0.29 12 184.7 17.92 19 13.47 84 26.0 0.88 6 14.1 0.41 10 176.8 9.58 20 13.59 93 26.2 0.95 4 15.3 0.36 21 220.1 11.58 Ave 12.41 81 24.5 0.83 6 13.5 0.36 11 174.4 13.16 +/- 0.88 7 1.5 0.17 2 1.1 0.07 3 24.2 2.84 Min 10.57 67 21.4 0.63 2 11.3 0.26 6 127.9 8.31 Max 13.59 95 26.7 1.37 10 15.3 0.47 21 230.6 17.92 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, 816 upper limits, 1085 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 992 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, 992 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, 992 chemical shifts. - candid:loadlists: read peaks n15no_17a.peaks append Peak list "n15no_17a.peaks" read, 1104 peaks, 688 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3242 peaks set. - candid:loadlists: peaks select none 0 of 3242 peaks, 0 of 3242 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3242 peaks deleted. - candid:loadlists: peaks select "! *, *" 3242 of 3242 peaks, 3242 of 3242 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 : 71 with multiple assignment possibilities : 1201 with given assignment possibilities : 0 with unique volume contribution : 1252 with multiple volume contributions : 0 eliminated by violation filter : 20 Peaks: selected : 1897 without assignment : 622 with assignment : 1275 with unique assignment : 1275 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 : 1275 Atoms with eliminated volume contribution > 2.5: HB ILE 19 2.8 HB2 PHE 21 2.7 HB3 LEU 23 2.8 QD2 LEU 23 3.0 QD1 ILE 29 2.8 QB ALA 33 3.7 HB3 PRO 35 7.0 HB THR 39 2.9 QB ALA 42 3.4 QG2 VAL 47 3.0 HB3 SER 49 4.1 HA1 GLY 58 4.8 HG2 PRO 59 3.2 HD3 LYS+ 60 2.5 HN GLU- 64 2.7 QD1 LEU 67 2.7 QD2 LEU 67 2.8 QD1 ILE 68 3.2 QD1 LEU 74 3.0 HB2 GLU- 75 2.5 HB3 GLU- 75 4.0 HB3 ASN 76 2.7 HB VAL 80 2.9 HG3 ARG+ 84 2.8 QG2 VAL 87 3.7 QD2 LEU 90 2.9 QG1 VAL 99 3.6 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 : 79 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 86 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 : 60 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1104 with diagonal assignment : 107 without assignment possibility : 266 with one assignment possibility : 51 with multiple assignment possibilities : 680 with given assignment possibilities : 0 with unique volume contribution : 722 with multiple volume contributions : 0 eliminated by violation filter : 9 Peaks: selected : 1104 without assignment : 387 with assignment : 717 with unique assignment : 717 with multiple assignment : 0 with reference assignment : 654 with identical reference assignment : 448 with compatible reference assignment : 0 with incompatible reference assignment : 148 with additional reference assignment : 58 with additional assignment : 121 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.3 HN HIS+ 14 3.9 HA ASN 15 7.7 HD22 ASN 15 3.0 HA GLN 16 3.0 HN SER 27 4.1 HN GLU- 45 2.7 HB THR 46 2.8 HA1 GLY 58 3.7 HN SER 88 3.0 HA1 GLY 92 2.9 HN VAL 94 2.8 HN THR 96 7.0 HN VAL 99 3.6 HN VAL 105 2.8 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 1897 of 3242 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.53E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 241 of 3242 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.99E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1104 of 3242 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.93E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3242 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 1897 of 3242 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 1194 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 1.40E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 996 upper limits added, 3/10 at lower/upper bound, average 4.17 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 996 upper limits, 996 assignments. - candid: caltab Distance constraints: -2.99 A: 19 1.9% 3.00-3.99 A: 378 38.0% 4.00-4.99 A: 505 50.7% 5.00-5.99 A: 94 9.4% 6.00- A: 0 0.0% All: 996 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 241 of 3242 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 81 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 1.78E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 67 upper limits added, 0/1 at lower/upper bound, average 4.65 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 67 upper limits, 67 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.9% 4.00-4.99 A: 36 53.7% 5.00-5.99 A: 23 34.3% 6.00- A: 0 0.0% All: 67 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1104 of 3242 assignments selected. - candid: write peaks n15no_17a-cycle7.peaks Peak list "n15no_17a-cycle7.peaks" written, 1104 peaks, 662 assignments. - candid: write peaks n15no_17a-cycle7-ref.peaks reference Peak list "n15no_17a-cycle7-ref.peaks" written, 1104 peaks, 654 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.11E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 555 upper limits added, 0/70 at lower/upper bound, average 4.80 A. - candid: write upl n15no_17a-cycle7.upl Distance constraint file "n15no_17a-cycle7.upl" written, 555 upper limits, 555 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 36 6.5% 4.00-4.99 A: 309 55.7% 5.00-5.99 A: 209 37.7% 6.00- A: 0 0.0% All: 555 100.0% - candid: distance delete 555 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 996 upper limits, 996 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 67 upper limits, 67 assignments. - candid: distance unique 197 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle7.upl append Distance constraint file "n15no_17a-cycle7.upl" read, 555 upper limits, 555 assignments. - candid: distance unique 248 duplicate distance constraints deleted. - candid: distance multiple 461 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 712 upper limits, 712 assignments. - candid: caltab Distance constraints: -2.99 A: 8 1.1% 3.00-3.99 A: 161 22.6% 4.00-4.99 A: 373 52.4% 5.00-5.99 A: 170 23.9% 6.00- A: 0 0.0% All: 712 100.0% - 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, 712 upper limits, 712 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 33 s, f = 93.8553. Structure annealed in 33 s, f = 27.4326. Structure annealed in 32 s, f = 15.6598. Structure annealed in 32 s, f = 12.5367. Structure annealed in 33 s, f = 6.84360. Structure annealed in 32 s, f = 8.71513. Structure annealed in 33 s, f = 17.0728. Structure annealed in 31 s, f = 7.34054. Structure annealed in 32 s, f = 12.6647. Structure annealed in 32 s, f = 10.7911. Structure annealed in 31 s, f = 7.99217. Structure annealed in 32 s, f = 12.6784. Structure annealed in 32 s, f = 9.53899. Structure annealed in 33 s, f = 17.3929. Structure annealed in 33 s, f = 10.7369. Structure annealed in 32 s, f = 53.9797. Structure annealed in 34 s, f = 8.63273. Structure annealed in 33 s, f = 96.9752. Structure annealed in 33 s, f = 12.4029. Structure annealed in 32 s, f = 15.7656. Structure annealed in 34 s, f = 24.8793. Structure annealed in 34 s, f = 6.30777. Structure annealed in 32 s, f = 18.5673. Structure annealed in 32 s, f = 7.88354. Structure annealed in 33 s, f = 33.3691. Structure annealed in 34 s, f = 24.5818. Structure annealed in 32 s, f = 11.7626. Structure annealed in 32 s, f = 27.4865. Structure annealed in 32 s, f = 15.2829. Structure annealed in 33 s, f = 13.9180. Structure annealed in 34 s, f = 93.6583. Structure annealed in 32 s, f = 7.12240. Structure annealed in 32 s, f = 15.4447. Structure annealed in 32 s, f = 23.0727. Structure annealed in 33 s, f = 14.8329. Structure annealed in 33 s, f = 14.7837. Structure annealed in 34 s, f = 9.02313. Structure annealed in 33 s, f = 6.66706. Structure annealed in 31 s, f = 8.15088. Structure annealed in 33 s, f = 8.63479. Structure annealed in 33 s, f = 33.9127. Structure annealed in 33 s, f = 61.5550. Structure annealed in 31 s, f = 15.3661. Structure annealed in 33 s, f = 30.1975. Structure annealed in 33 s, f = 6.78756. Structure annealed in 33 s, f = 13.6913. Structure annealed in 33 s, f = 15.1159. Structure annealed in 32 s, f = 12.6256. Structure annealed in 31 s, f = 9.77891. Structure annealed in 33 s, f = 64.0755. Structure annealed in 33 s, f = 14.9638. Structure annealed in 32 s, f = 9.64658. Structure annealed in 32 s, f = 7.13275. Structure annealed in 33 s, f = 24.0639. Structure annealed in 31 s, f = 13.3525. Structure annealed in 32 s, f = 14.4447. Structure annealed in 32 s, f = 11.8608. Structure annealed in 32 s, f = 19.0866. Structure annealed in 32 s, f = 16.6840. Structure annealed in 33 s, f = 20.5225. Structure annealed in 33 s, f = 10.9929. Structure annealed in 35 s, f = 7.42081. Structure annealed in 33 s, f = 26.5996. Structure annealed in 31 s, f = 22.9798. Structure annealed in 32 s, f = 14.7073. Structure annealed in 33 s, f = 8.84809. Structure annealed in 33 s, f = 6.59865. Structure annealed in 33 s, f = 15.9239. Structure annealed in 33 s, f = 19.7701. Structure annealed in 33 s, f = 94.3095. Structure annealed in 32 s, f = 8.43258. Structure annealed in 33 s, f = 8.61038. Structure annealed in 32 s, f = 13.4979. Structure annealed in 32 s, f = 13.8485. Structure annealed in 33 s, f = 34.9973. Structure annealed in 32 s, f = 9.15279. Structure annealed in 32 s, f = 9.55193. Structure annealed in 33 s, f = 9.92468. Structure annealed in 33 s, f = 18.2296. Structure annealed in 33 s, f = 10.9486. Structure annealed in 33 s, f = 9.16512. Structure annealed in 31 s, f = 31.3698. Structure annealed in 33 s, f = 30.4876. Structure annealed in 32 s, f = 45.7696. Structure annealed in 34 s, f = 14.5878. Structure annealed in 32 s, f = 8.46023. Structure annealed in 33 s, f = 20.6743. Structure annealed in 33 s, f = 31.7394. Structure annealed in 33 s, f = 8.74438. Structure annealed in 33 s, f = 54.5974. Structure annealed in 32 s, f = 11.2994. Structure annealed in 32 s, f = 12.4206. Structure annealed in 32 s, f = 6.91960. Structure annealed in 31 s, f = 6.95768. Structure annealed in 33 s, f = 22.6267. Structure annealed in 33 s, f = 17.7798. Structure annealed in 33 s, f = 31.6949. Structure annealed in 33 s, f = 13.3599. Structure annealed in 33 s, f = 25.3100. Structure annealed in 32 s, f = 18.1144. 100 structures finished in 1634 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 6.31 66 17.4 0.60 0 9.3 0.14 5 120.4 7.23 2 6.60 62 16.0 0.58 5 9.5 0.26 4 114.4 7.39 3 6.67 51 16.2 0.66 3 8.9 0.33 4 125.6 10.34 4 6.79 54 16.8 0.55 2 8.8 0.45 3 98.2 8.53 5 6.84 49 14.6 0.59 3 10.2 0.34 7 141.7 9.62 6 6.92 53 15.3 0.70 3 9.3 0.29 3 106.3 10.25 7 6.96 50 16.4 0.64 4 9.6 0.35 10 119.3 8.28 8 7.12 56 17.0 0.58 2 10.2 0.25 7 118.3 6.89 9 7.13 55 17.7 0.67 1 8.3 0.28 5 105.4 7.56 10 7.34 60 17.4 0.64 2 9.6 0.24 4 114.4 11.50 11 7.42 63 18.2 0.64 1 9.9 0.27 6 129.3 11.45 12 7.88 56 17.6 0.82 3 8.5 0.31 4 106.4 9.08 13 7.99 58 17.4 0.75 6 10.9 0.28 5 105.5 6.89 14 8.15 58 18.0 0.66 3 9.8 0.30 6 145.1 12.68 15 8.43 58 17.3 0.63 5 9.9 0.57 7 118.3 8.35 16 8.46 67 18.8 0.67 2 10.2 0.34 11 154.0 11.80 17 8.61 61 17.7 0.67 4 12.1 0.48 2 98.7 8.68 18 8.63 64 20.1 0.80 5 11.3 0.41 4 123.7 8.77 19 8.63 67 19.0 0.65 5 11.2 0.30 7 152.3 13.39 20 8.72 62 18.8 0.77 6 10.3 0.35 6 109.6 7.38 Ave 7.58 59 17.4 0.66 3 9.9 0.33 6 120.4 9.30 +/- 0.79 5 1.3 0.07 2 0.9 0.09 2 16.3 1.94 Min 6.31 49 14.6 0.55 0 8.3 0.14 2 98.2 6.89 Max 8.72 67 20.1 0.82 6 12.1 0.57 11 154.0 13.39 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>