___________________________________________________________________ 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, 117 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, 1163 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 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 HB3 CYS 121 4.286 1.350 3.940 CB VAL 122 28.064 29.020 41.900 CA MET 126 60.135 51.580 59.700 10 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, 1163 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, 1163 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, 117 residues. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1163 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, 1163 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, 1163 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, 5018 of 8635 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.87E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1144 upper limits added, 17/0 at lower/upper bound, average 3.63 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 1144 upper limits, 4145 assignments. - candid: caltab Distance constraints: -2.99 A: 148 12.9% 3.00-3.99 A: 711 62.2% 4.00-4.99 A: 281 24.6% 5.00-5.99 A: 4 0.3% 6.00- A: 0 0.0% All: 1144 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 405 of 8635 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.72E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 74 upper limits added, 0/0 at lower/upper bound, average 3.39 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 74 upper limits, 237 assignments. - candid: caltab Distance constraints: -2.99 A: 9 12.2% 3.00-3.99 A: 64 86.5% 4.00-4.99 A: 1 1.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 74 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 3212 of 8635 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.04E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 723 upper limits added, 1/35 at lower/upper bound, average 3.95 A. - candid: write upl n15no_17a-cycle1.upl Distance constraint file "n15no_17a-cycle1.upl" written, 723 upper limits, 2812 assignments. - candid: caltab Distance constraints: -2.99 A: 22 3.0% 3.00-3.99 A: 401 55.5% 4.00-4.99 A: 259 35.8% 5.00-5.99 A: 41 5.7% 6.00- A: 0 0.0% All: 723 100.0% - candid: distance delete 2812 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 1144 upper limits, 4145 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 74 upper limits, 237 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, 723 upper limits, 2812 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 387 of 1851 distance constraints, 1808 of 6952 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 387 constraints: 3 unchanged, 384 combined, 0 deleted. - candid: distance select "*, *" 1851 of 1851 distance constraints, 9021 of 9021 assignments selected. - candid: distance multiple 478 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1373 upper limits, 7760 assignments. - candid: caltab Distance constraints: -2.99 A: 117 8.5% 3.00-3.99 A: 956 69.6% 4.00-4.99 A: 285 20.8% 5.00-5.99 A: 15 1.1% 6.00- A: 0 0.0% All: 1373 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, 117 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1373 upper limits, 7760 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 124 s, f = 509.163. Structure annealed in 120 s, f = 297.458. Structure annealed in 124 s, f = 352.375. Structure annealed in 121 s, f = 307.862. Structure annealed in 124 s, f = 311.862. Structure annealed in 124 s, f = 399.133. Structure annealed in 127 s, f = 353.438. Structure annealed in 131 s, f = 337.840. Structure annealed in 129 s, f = 468.652. Structure annealed in 130 s, f = 359.037. Structure annealed in 128 s, f = 392.701. Structure annealed in 128 s, f = 271.386. Structure annealed in 132 s, f = 437.503. Structure annealed in 128 s, f = 339.473. Structure annealed in 122 s, f = 390.196. Structure annealed in 125 s, f = 358.138. Structure annealed in 127 s, f = 367.487. Structure annealed in 130 s, f = 396.958. Structure annealed in 124 s, f = 359.418. Structure annealed in 124 s, f = 332.348. Structure annealed in 123 s, f = 330.574. Structure annealed in 130 s, f = 448.620. Structure annealed in 125 s, f = 377.347. Structure annealed in 135 s, f = 379.686. Structure annealed in 133 s, f = 396.134. Structure annealed in 126 s, f = 407.466. Structure annealed in 130 s, f = 303.210. Structure annealed in 128 s, f = 303.190. Structure annealed in 124 s, f = 319.522. Structure annealed in 125 s, f = 336.134. Structure annealed in 126 s, f = 378.366. Structure annealed in 129 s, f = 331.892. Structure annealed in 128 s, f = 342.798. Structure annealed in 127 s, f = 335.098. Structure annealed in 129 s, f = 478.833. Structure annealed in 135 s, f = 463.597. Structure annealed in 128 s, f = 358.858. Structure annealed in 124 s, f = 375.447. Structure annealed in 130 s, f = 484.464. Structure annealed in 127 s, f = 391.548. Structure annealed in 131 s, f = 407.678. Structure annealed in 128 s, f = 350.572. Structure annealed in 129 s, f = 331.652. Structure annealed in 125 s, f = 237.527. Structure annealed in 126 s, f = 433.456. Structure annealed in 125 s, f = 394.825. Structure annealed in 133 s, f = 337.566. Structure annealed in 124 s, f = 391.810. Structure annealed in 132 s, f = 421.378. Structure annealed in 133 s, f = 328.069. Structure annealed in 129 s, f = 378.346. Structure annealed in 130 s, f = 384.351. Structure annealed in 131 s, f = 416.753. Structure annealed in 129 s, f = 306.194. Structure annealed in 129 s, f = 539.257. Structure annealed in 129 s, f = 418.269. Structure annealed in 128 s, f = 411.585. Structure annealed in 129 s, f = 289.436. Structure annealed in 130 s, f = 365.675. Structure annealed in 129 s, f = 324.080. Structure annealed in 126 s, f = 372.956. Structure annealed in 133 s, f = 414.073. Structure annealed in 132 s, f = 386.990. Structure annealed in 133 s, f = 333.226. Structure annealed in 131 s, f = 333.513. Structure annealed in 128 s, f = 321.356. Structure annealed in 127 s, f = 357.258. Structure annealed in 128 s, f = 477.581. Structure annealed in 126 s, f = 366.736. Structure annealed in 121 s, f = 426.442. Structure annealed in 125 s, f = 336.388. Structure annealed in 124 s, f = 340.490. Structure annealed in 116 s, f = 337.837. Structure annealed in 118 s, f = 305.308. Structure annealed in 118 s, f = 476.967. Structure annealed in 121 s, f = 373.539. Structure annealed in 118 s, f = 278.636. Structure annealed in 124 s, f = 393.358. Structure annealed in 120 s, f = 382.515. Structure annealed in 119 s, f = 456.777. Structure annealed in 122 s, f = 356.727. Structure annealed in 126 s, f = 416.986. Structure annealed in 125 s, f = 430.661. Structure annealed in 115 s, f = 341.594. Structure annealed in 124 s, f = 473.266. Structure annealed in 124 s, f = 316.523. Structure annealed in 122 s, f = 300.072. Structure annealed in 126 s, f = 314.792. Structure annealed in 128 s, f = 582.785. Structure annealed in 124 s, f = 354.891. Structure annealed in 128 s, f = 340.643. Structure annealed in 125 s, f = 328.257. Structure annealed in 127 s, f = 391.001. Structure annealed in 122 s, f = 364.792. Structure annealed in 121 s, f = 370.116. Structure annealed in 131 s, f = 351.617. Structure annealed in 127 s, f = 329.865. Structure annealed in 121 s, f = 392.259. Structure annealed in 122 s, f = 317.055. Structure annealed in 124 s, f = 323.572. 100 structures finished in 6272 s (62 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 1 237.53 14 184.9 2.73 158 100.7 0.84 58 977.9 42.79 2 271.35 13 196.4 3.65 197 115.9 0.81 52 1033.0 65.31 3 278.64 14 196.5 3.11 205 124.3 0.73 56 1093.8 47.95 4 289.44 19 200.1 3.16 225 123.2 0.82 56 1041.3 52.11 5 297.46 18 214.9 3.10 217 119.0 0.66 52 1068.2 69.94 6 300.07 19 213.2 2.67 211 124.5 0.75 60 1064.0 54.76 7 303.19 13 203.6 2.69 252 141.5 0.77 59 1168.3 84.88 8 303.21 10 211.8 2.56 280 156.0 0.80 48 847.8 48.59 9 305.30 15 211.7 3.32 268 142.4 0.79 52 958.4 53.39 10 306.19 15 217.6 2.99 239 139.2 0.79 69 1230.1 49.33 11 307.86 15 211.2 2.46 234 129.8 0.77 70 1366.4 74.44 12 311.86 12 215.8 2.74 291 154.7 1.18 60 1052.4 56.54 13 314.79 13 208.4 2.54 308 166.2 0.94 63 1110.5 71.60 14 316.52 20 201.3 4.43 223 132.6 1.07 62 1218.0 74.65 15 317.05 17 216.0 2.65 251 151.1 1.02 60 1080.9 43.14 16 319.52 19 210.7 2.45 254 144.7 0.94 62 1164.8 56.94 17 321.36 19 217.2 2.99 208 123.0 0.71 55 1074.2 70.95 18 323.57 20 215.9 2.93 258 144.7 0.87 62 1057.6 54.50 19 324.08 19 220.8 2.40 239 138.5 0.83 70 1299.6 72.01 20 328.07 19 226.5 2.86 229 129.0 0.75 58 1121.3 80.41 Ave 303.85 16 209.7 2.92 237 135.0 0.84 59 1101.4 61.21 +/- 21.02 3 9.6 0.47 34 15.4 0.13 6 115.1 12.47 Min 237.53 10 184.9 2.40 158 100.7 0.66 48 847.8 42.79 Max 328.07 20 226.5 4.43 308 166.2 1.18 70 1366.4 84.88 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, 117 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, 1373 upper limits, 7760 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1163 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, 1163 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, 1163 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 : 213 without assignment possibility : 380 with one assignment possibility : 56 with multiple assignment possibilities : 1248 with given assignment possibilities : 0 with unique volume contribution : 361 with multiple volume contributions : 943 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 521 with assignment : 1376 with unique assignment : 498 with multiple assignment : 878 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 : 1376 Atoms with eliminated volume contribution > 2.5: QD1 LEU 23 3.1 QB ALA 33 3.0 HB3 PRO 35 5.3 HB3 SER 49 3.0 HA1 GLY 58 4.8 HG2 PRO 59 3.2 HD3 LYS+ 60 3.0 QG2 VAL 62 4.4 QD2 LEU 67 3.4 HB3 SER 69 2.5 QG2 VAL 87 3.0 QG1 VAL 99 3.9 HB3 LYS+ 113 4.0 QG2 VAL 125 5.2 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 31 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 153 with assignment : 88 with unique assignment : 42 with multiple assignment : 46 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 : 129 without assignment possibility : 161 with one assignment possibility : 51 with multiple assignment possibilities : 763 with given assignment possibilities : 0 with unique volume contribution : 234 with multiple volume contributions : 580 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 245 with assignment : 859 with unique assignment : 337 with multiple assignment : 522 with reference assignment : 654 with identical reference assignment : 251 with compatible reference assignment : 239 with incompatible reference assignment : 133 with additional reference assignment : 31 with additional assignment : 236 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN HIS+ 14 4.0 HA ASN 15 6.7 HD22 ASN 15 3.1 HA ILE 19 3.0 HN SER 27 3.2 HD21 ASN 89 3.0 HN THR 96 4.0 HN LYS+ 117 6.0 HN CYS 121 2.5 QG2 VAL 125 2.7 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 4797 of 8141 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.98E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 389 of 8141 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 3.33E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 2955 of 8141 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.57E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 8141 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 4498 of 7573 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.52E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1121 upper limits added, 5/21 at lower/upper bound, average 4.24 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 1121 upper limits, 3602 assignments. - candid: caltab Distance constraints: -2.99 A: 26 2.3% 3.00-3.99 A: 372 33.2% 4.00-4.99 A: 580 51.7% 5.00-5.99 A: 143 12.8% 6.00- A: 0 0.0% All: 1121 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 385 of 7573 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.61E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 4.58 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 72 upper limits, 215 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.1% 4.00-4.99 A: 46 63.9% 5.00-5.99 A: 18 25.0% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 2690 of 7573 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.90E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 686 upper limits added, 0/53 at lower/upper bound, average 4.51 A. - candid: write upl n15no_17a-cycle2.upl Distance constraint file "n15no_17a-cycle2.upl" written, 686 upper limits, 2253 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 110 16.0% 4.00-4.99 A: 430 62.7% 5.00-5.99 A: 142 20.7% 6.00- A: 0 0.0% All: 686 100.0% - candid: distance delete 2253 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 1121 upper limits, 3602 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 72 upper limits, 215 assignments. - candid: distance unique 58 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle2.upl append Distance constraint file "n15no_17a-cycle2.upl" read, 686 upper limits, 2253 assignments. - candid: distance unique 96 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 287 of 1725 distance constraints, 1441 of 5766 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 287 constraints: 3 unchanged, 284 combined, 0 deleted. - candid: distance select "*, *" 1725 of 1725 distance constraints, 7198 of 7198 assignments selected. - candid: distance multiple 638 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1087 upper limits, 5781 assignments. - candid: caltab Distance constraints: -2.99 A: 9 0.8% 3.00-3.99 A: 324 29.8% 4.00-4.99 A: 620 57.0% 5.00-5.99 A: 134 12.3% 6.00- A: 0 0.0% All: 1087 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, 117 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1087 upper limits, 5781 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 85 s, f = 87.9881. Structure annealed in 87 s, f = 56.8572. Structure annealed in 86 s, f = 62.5615. Structure annealed in 87 s, f = 53.6892. Structure annealed in 86 s, f = 82.3166. Structure annealed in 90 s, f = 77.6444. Structure annealed in 88 s, f = 111.593. Structure annealed in 89 s, f = 58.3313. Structure annealed in 86 s, f = 88.1383. Structure annealed in 83 s, f = 78.5344. Structure annealed in 91 s, f = 63.7339. Structure annealed in 89 s, f = 84.4828. Structure annealed in 86 s, f = 92.0232. Structure annealed in 88 s, f = 59.2836. Structure annealed in 87 s, f = 95.6837. Structure annealed in 85 s, f = 84.0652. Structure annealed in 89 s, f = 91.9360. Structure annealed in 87 s, f = 85.9805. Structure annealed in 91 s, f = 108.039. Structure annealed in 87 s, f = 70.5087. Structure annealed in 88 s, f = 79.3697. Structure annealed in 90 s, f = 94.0934. Structure annealed in 86 s, f = 63.7864. Structure annealed in 88 s, f = 67.9520. Structure annealed in 87 s, f = 53.3525. Structure annealed in 89 s, f = 52.6993. Structure annealed in 88 s, f = 77.4491. Structure annealed in 87 s, f = 96.0985. Structure annealed in 85 s, f = 51.3370. Structure annealed in 86 s, f = 67.5024. Structure annealed in 89 s, f = 84.6793. Structure annealed in 87 s, f = 42.1876. Structure annealed in 87 s, f = 79.7060. Structure annealed in 85 s, f = 139.252. Structure annealed in 83 s, f = 80.4058. Structure annealed in 82 s, f = 58.1707. Structure annealed in 82 s, f = 86.3108. Structure annealed in 84 s, f = 77.6276. Structure annealed in 85 s, f = 66.6798. Structure annealed in 85 s, f = 46.1661. Structure annealed in 89 s, f = 94.5781. Structure annealed in 85 s, f = 71.3130. Structure annealed in 86 s, f = 74.9386. Structure annealed in 86 s, f = 77.5604. Structure annealed in 84 s, f = 64.4282. Structure annealed in 86 s, f = 98.9296. Structure annealed in 85 s, f = 59.4563. Structure annealed in 86 s, f = 79.1149. Structure annealed in 85 s, f = 63.9676. Structure annealed in 83 s, f = 83.1416. Structure annealed in 86 s, f = 52.4004. Structure annealed in 87 s, f = 73.3625. Structure annealed in 88 s, f = 66.8503. Structure annealed in 83 s, f = 70.1749. Structure annealed in 86 s, f = 74.6165. Structure annealed in 86 s, f = 54.2231. Structure annealed in 84 s, f = 88.6417. Structure annealed in 87 s, f = 60.2180. Structure annealed in 84 s, f = 45.0515. Structure annealed in 85 s, f = 56.8806. Structure annealed in 89 s, f = 54.9433. Structure annealed in 86 s, f = 63.9899. Structure annealed in 87 s, f = 113.893. Structure annealed in 87 s, f = 46.3703. Structure annealed in 86 s, f = 73.3064. Structure annealed in 84 s, f = 60.1622. Structure annealed in 85 s, f = 54.3435. Structure annealed in 84 s, f = 83.8278. Structure annealed in 86 s, f = 60.9522. Structure annealed in 87 s, f = 59.0519. Structure annealed in 88 s, f = 47.4470. Structure annealed in 90 s, f = 64.7994. Structure annealed in 82 s, f = 69.2289. Structure annealed in 87 s, f = 57.1220. Structure annealed in 88 s, f = 70.9523. Structure annealed in 87 s, f = 93.4609. Structure annealed in 86 s, f = 89.6983. Structure annealed in 83 s, f = 63.3421. Structure annealed in 85 s, f = 52.7921. Structure annealed in 86 s, f = 66.1661. Structure annealed in 84 s, f = 58.0895. Structure annealed in 88 s, f = 63.8059. Structure annealed in 87 s, f = 58.0984. Structure annealed in 86 s, f = 71.3606. Structure annealed in 86 s, f = 64.1021. Structure annealed in 88 s, f = 58.6741. Structure annealed in 87 s, f = 67.3604. Structure annealed in 89 s, f = 66.8109. Structure annealed in 83 s, f = 76.3238. Structure annealed in 83 s, f = 96.9654. Structure annealed in 81 s, f = 92.7478. Structure annealed in 82 s, f = 69.1174. Structure annealed in 87 s, f = 64.5825. Structure annealed in 86 s, f = 69.3770. Structure annealed in 87 s, f = 88.1678. Structure annealed in 84 s, f = 63.5551. Structure annealed in 84 s, f = 55.7850. Structure annealed in 84 s, f = 66.5812. Structure annealed in 85 s, f = 62.6582. Structure annealed in 85 s, f = 72.0270. 100 structures finished in 4216 s (42 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 42.19 6 48.6 1.96 35 30.7 0.72 30 378.1 27.94 2 45.05 7 49.7 1.83 32 32.6 0.58 28 422.9 37.76 3 46.17 4 51.2 2.06 35 34.4 0.50 39 520.3 26.26 4 46.37 4 55.5 1.84 29 33.5 0.42 31 449.0 30.66 5 47.45 6 50.4 1.92 45 41.5 0.54 34 457.6 24.53 6 51.34 8 55.1 1.77 32 34.0 0.48 20 351.6 44.78 7 52.40 6 57.4 1.97 40 38.5 0.41 30 431.1 34.66 8 52.70 4 55.9 1.53 34 44.1 0.44 36 518.6 42.21 9 52.79 7 56.3 2.05 41 38.2 0.44 34 449.7 30.29 10 53.35 7 52.7 1.84 30 37.2 0.58 30 461.6 33.05 11 53.69 4 58.4 2.42 45 42.4 0.49 26 406.3 23.03 12 54.22 5 55.4 2.52 44 43.8 0.52 36 460.3 26.44 13 54.34 7 61.5 1.55 35 43.2 0.58 29 439.2 42.66 14 54.94 4 59.7 1.45 48 43.5 0.49 35 528.1 32.27 15 55.78 7 63.3 1.62 44 42.5 0.52 45 591.2 32.22 16 56.86 8 58.6 2.17 39 38.5 0.45 33 483.8 22.47 17 56.88 6 62.0 2.16 50 47.5 0.66 34 400.8 21.30 18 57.12 8 60.5 1.81 40 39.6 0.49 34 501.8 25.80 19 58.09 5 64.8 2.14 52 47.0 0.44 38 533.1 21.29 20 58.10 6 62.6 1.67 50 44.6 0.53 39 536.1 30.11 Ave 52.49 6 57.0 1.91 40 39.9 0.51 33 466.1 30.49 +/- 4.55 1 4.6 0.28 7 4.8 0.08 5 58.9 6.93 Min 42.19 4 48.6 1.45 29 30.7 0.41 20 351.6 21.29 Max 58.10 8 64.8 2.52 52 47.5 0.72 45 591.2 44.78 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, 117 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, 1087 upper limits, 5781 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1163 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, 1163 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, 1163 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 : 213 without assignment possibility : 380 with one assignment possibility : 56 with multiple assignment possibilities : 1248 with given assignment possibilities : 0 with unique volume contribution : 689 with multiple volume contributions : 615 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 549 with assignment : 1348 with unique assignment : 814 with multiple assignment : 534 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 : 1348 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.0 QD1 LEU 23 3.0 QB ALA 33 5.0 HB3 PRO 35 5.2 QG2 VAL 40 5.3 HB THR 46 2.9 HB3 SER 49 2.7 HD3 ARG+ 53 3.1 HA1 GLY 58 5.1 HG2 PRO 59 3.1 HD3 LYS+ 60 3.2 QD1 LEU 67 3.5 QD2 LEU 67 3.2 HB3 SER 69 2.5 HG3 ARG+ 84 2.7 QG2 VAL 87 3.1 QG2 THR 96 4.4 QG1 VAL 99 4.0 QG2 ILE 100 2.7 HB3 LYS+ 113 6.2 HG3 LYS+ 113 4.3 QG2 VAL 125 5.3 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 : 48 with multiple volume contributions : 31 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 59 with multiple assignment : 28 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 : 129 without assignment possibility : 161 with one assignment possibility : 51 with multiple assignment possibilities : 763 with given assignment possibilities : 0 with unique volume contribution : 439 with multiple volume contributions : 375 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 270 with assignment : 834 with unique assignment : 536 with multiple assignment : 298 with reference assignment : 654 with identical reference assignment : 363 with compatible reference assignment : 117 with incompatible reference assignment : 135 with additional reference assignment : 39 with additional assignment : 219 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HA ASN 15 6.9 HD22 ASN 15 3.3 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 2.9 HN SER 27 5.0 HD21 ASN 89 3.0 HN THR 96 4.0 HN LYS+ 110 3.0 HN LYS+ 113 3.0 HB3 LYS+ 113 4.2 HN LYS+ 117 8.9 HN CYS 121 2.6 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2880 of 4835 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.76E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 295 of 4835 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.55E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1660 of 4835 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.35E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4835 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2751 of 4576 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.14E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1081 upper limits added, 7/6 at lower/upper bound, average 4.04 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 1081 upper limits, 1815 assignments. - candid: caltab Distance constraints: -2.99 A: 40 3.7% 3.00-3.99 A: 469 43.4% 4.00-4.99 A: 516 47.7% 5.00-5.99 A: 56 5.2% 6.00- A: 0 0.0% All: 1081 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 290 of 4576 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.29E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 4.42 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 118 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 17.1% 4.00-4.99 A: 51 72.9% 5.00-5.99 A: 7 10.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1535 of 4576 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.75E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 655 upper limits added, 0/46 at lower/upper bound, average 4.44 A. - candid: write upl n15no_17a-cycle3.upl Distance constraint file "n15no_17a-cycle3.upl" written, 655 upper limits, 1067 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 126 19.2% 4.00-4.99 A: 423 64.6% 5.00-5.99 A: 102 15.6% 6.00- A: 0 0.0% All: 655 100.0% - candid: distance delete 1067 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 1081 upper limits, 1815 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 118 assignments. - candid: distance unique 122 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle3.upl append Distance constraint file "n15no_17a-cycle3.upl" read, 655 upper limits, 1067 assignments. - candid: distance unique 200 duplicate distance constraints deleted. - candid: distance multiple 509 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 975 upper limits, 1880 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.6% 3.00-3.99 A: 291 29.8% 4.00-4.99 A: 565 57.9% 5.00-5.99 A: 103 10.6% 6.00- A: 0 0.0% All: 975 100.0% - 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, 117 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 975 upper limits, 1880 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 51 s, f = 97.7369. Structure annealed in 53 s, f = 136.255. Structure annealed in 53 s, f = 155.162. Structure annealed in 52 s, f = 90.7938. Structure annealed in 53 s, f = 96.5920. Structure annealed in 51 s, f = 145.317. Structure annealed in 53 s, f = 127.539. Structure annealed in 52 s, f = 107.200. Structure annealed in 54 s, f = 132.141. Structure annealed in 52 s, f = 87.2475. Structure annealed in 50 s, f = 108.179. Structure annealed in 53 s, f = 72.4999. Structure annealed in 52 s, f = 104.410. Structure annealed in 52 s, f = 77.6820. Structure annealed in 52 s, f = 134.981. Structure annealed in 52 s, f = 96.2076. Structure annealed in 50 s, f = 84.3658. Structure annealed in 51 s, f = 121.692. Structure annealed in 53 s, f = 142.602. Structure annealed in 53 s, f = 101.550. Structure annealed in 51 s, f = 85.4419. Structure annealed in 51 s, f = 160.926. Structure annealed in 53 s, f = 118.722. Structure annealed in 51 s, f = 133.129. Structure annealed in 52 s, f = 103.309. Structure annealed in 56 s, f = 136.710. Structure annealed in 54 s, f = 101.115. Structure annealed in 51 s, f = 73.1354. Structure annealed in 50 s, f = 169.323. Structure annealed in 53 s, f = 103.923. Structure annealed in 55 s, f = 128.322. Structure annealed in 51 s, f = 84.7457. Structure annealed in 53 s, f = 144.814. Structure annealed in 52 s, f = 140.530. Structure annealed in 53 s, f = 83.1477. Structure annealed in 53 s, f = 92.8989. Structure annealed in 53 s, f = 95.7835. Structure annealed in 54 s, f = 76.6321. Structure annealed in 52 s, f = 123.796. Structure annealed in 53 s, f = 124.737. Structure annealed in 54 s, f = 156.297. Structure annealed in 54 s, f = 136.835. Structure annealed in 50 s, f = 79.7508. Structure annealed in 53 s, f = 157.092. Structure annealed in 54 s, f = 121.188. Structure annealed in 53 s, f = 108.974. Structure annealed in 53 s, f = 142.843. Structure annealed in 52 s, f = 83.2830. Structure annealed in 53 s, f = 100.673. Structure annealed in 54 s, f = 126.419. Structure annealed in 52 s, f = 124.690. Structure annealed in 53 s, f = 154.682. Structure annealed in 53 s, f = 101.251. Structure annealed in 53 s, f = 97.0590. Structure annealed in 53 s, f = 101.477. Structure annealed in 51 s, f = 95.4068. Structure annealed in 51 s, f = 98.1127. Structure annealed in 52 s, f = 113.558. Structure annealed in 51 s, f = 87.8054. Structure annealed in 52 s, f = 139.304. Structure annealed in 52 s, f = 139.382. Structure annealed in 51 s, f = 81.7994. Structure annealed in 51 s, f = 90.8496. Structure annealed in 52 s, f = 111.681. Structure annealed in 53 s, f = 77.5874. Structure annealed in 52 s, f = 108.740. Structure annealed in 52 s, f = 112.941. Structure annealed in 50 s, f = 103.735. Structure annealed in 52 s, f = 83.4424. Structure annealed in 51 s, f = 115.076. Structure annealed in 53 s, f = 121.796. Structure annealed in 53 s, f = 111.669. Structure annealed in 52 s, f = 73.9921. Structure annealed in 53 s, f = 137.633. Structure annealed in 53 s, f = 106.413. Structure annealed in 53 s, f = 159.510. Structure annealed in 54 s, f = 136.860. Structure annealed in 51 s, f = 65.2806. Structure annealed in 53 s, f = 83.5535. Structure annealed in 53 s, f = 104.687. Structure annealed in 52 s, f = 135.953. Structure annealed in 55 s, f = 69.7467. Structure annealed in 52 s, f = 84.4012. Structure annealed in 54 s, f = 92.9944. Structure annealed in 52 s, f = 174.591. Structure annealed in 53 s, f = 88.5106. Structure annealed in 52 s, f = 154.822. Structure annealed in 52 s, f = 140.347. Structure annealed in 53 s, f = 116.054. Structure annealed in 53 s, f = 132.961. Structure annealed in 53 s, f = 170.474. Structure annealed in 52 s, f = 101.556. Structure annealed in 54 s, f = 102.996. Structure annealed in 52 s, f = 113.162. Structure annealed in 52 s, f = 77.2520. Structure annealed in 50 s, f = 80.5845. Structure annealed in 53 s, f = 126.646. Structure annealed in 51 s, f = 92.6070. Structure annealed in 52 s, f = 89.5602. Structure annealed in 52 s, f = 124.875. 100 structures finished in 2582 s (25 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 65.28 30 73.0 1.44 56 41.4 0.51 34 493.4 29.20 2 69.75 38 74.7 1.31 53 44.2 0.66 41 550.2 34.05 3 72.50 35 75.9 1.98 66 49.9 0.61 45 536.7 31.36 4 73.14 31 71.9 1.65 51 45.0 0.67 42 548.0 27.40 5 73.99 36 75.9 1.47 59 50.9 0.63 37 512.4 31.03 6 76.63 43 82.3 1.67 58 47.5 0.58 38 533.2 26.76 7 77.25 30 69.3 2.33 74 51.1 0.84 36 549.5 40.94 8 77.59 41 80.7 1.39 61 49.1 0.52 44 633.1 38.98 9 77.68 38 73.2 1.93 69 53.5 0.56 36 519.2 34.53 10 79.75 44 78.6 1.87 68 52.4 0.69 37 548.7 26.71 11 80.57 36 75.0 1.47 93 57.3 0.70 37 499.1 51.58 12 81.80 32 75.5 1.79 68 53.4 0.80 36 542.1 32.21 13 83.15 42 79.9 2.11 76 54.9 0.68 33 463.9 31.46 14 83.28 42 80.8 1.62 67 50.6 0.65 39 510.5 47.99 15 83.44 38 78.9 1.62 72 52.7 0.68 38 593.8 42.75 16 83.55 39 71.7 1.75 79 58.4 0.67 33 532.2 51.03 17 84.37 42 80.5 1.84 67 51.9 0.59 40 555.7 33.64 18 84.40 41 79.2 1.66 85 57.6 0.63 45 599.1 26.82 19 84.75 47 83.6 1.76 54 45.0 0.62 44 664.6 33.54 20 85.44 38 75.1 1.65 69 50.5 0.87 40 643.2 40.16 Ave 78.92 38 76.8 1.72 67 50.9 0.66 39 551.4 35.61 +/- 5.51 5 3.8 0.24 11 4.5 0.09 4 50.5 7.68 Min 65.28 30 69.3 1.31 51 41.4 0.51 33 463.9 26.71 Max 85.44 47 83.6 2.33 93 58.4 0.87 45 664.6 51.58 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, 117 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, 975 upper limits, 1880 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1163 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, 1163 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, 1163 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 : 213 without assignment possibility : 380 with one assignment possibility : 56 with multiple assignment possibilities : 1248 with given assignment possibilities : 0 with unique volume contribution : 731 with multiple volume contributions : 573 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 551 with assignment : 1346 with unique assignment : 850 with multiple assignment : 496 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 : 1346 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.9 QD1 LEU 17 2.6 HA LEU 23 2.5 QD1 LEU 23 3.0 QB ALA 33 5.0 HB3 PRO 35 5.4 QG2 VAL 40 2.8 HA1 GLY 58 3.8 HG2 PRO 59 5.4 HD3 LYS+ 60 3.2 QD1 LEU 67 3.0 QD2 LEU 67 3.2 HB3 ASN 76 2.6 QD2 LEU 90 3.0 QG2 THR 96 3.2 QG1 VAL 99 4.0 QG2 VAL 99 2.5 QG2 ILE 100 2.6 HG12 ILE 101 2.6 HB3 LYS+ 113 5.7 HG3 LYS+ 113 5.6 HE3 LYS+ 113 2.6 QG2 VAL 125 5.2 HB3 MET 126 2.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 48 with multiple volume contributions : 31 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 59 with multiple assignment : 28 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 : 129 without assignment possibility : 161 with one assignment possibility : 51 with multiple assignment possibilities : 763 with given assignment possibilities : 0 with unique volume contribution : 468 with multiple volume contributions : 346 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 277 with assignment : 827 with unique assignment : 555 with multiple assignment : 272 with reference assignment : 654 with identical reference assignment : 366 with compatible reference assignment : 118 with incompatible reference assignment : 128 with additional reference assignment : 42 with additional assignment : 215 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN HIS+ 14 4.0 HA ASN 15 5.6 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 6.9 HN SER 27 4.0 HN GLU- 45 3.0 HN SER 85 4.0 HD21 ASN 89 3.0 HN GLY 92 3.0 HN THR 96 4.0 HN LYS+ 110 3.0 HN LYS+ 113 4.0 HB3 LYS+ 113 6.2 HN LYS+ 117 8.9 HN CYS 121 2.6 QG2 VAL 125 2.9 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2742 of 4569 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.59E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 285 of 4569 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1542 of 4569 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.79E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4569 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2604 of 4343 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.26E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1045 upper limits added, 13/0 at lower/upper bound, average 3.65 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 1045 upper limits, 1632 assignments. - candid: caltab Distance constraints: -2.99 A: 126 12.1% 3.00-3.99 A: 650 62.2% 4.00-4.99 A: 263 25.2% 5.00-5.99 A: 6 0.6% 6.00- A: 0 0.0% All: 1045 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 281 of 4343 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.70E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 68 upper limits added, 0/0 at lower/upper bound, average 4.04 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 68 upper limits, 107 assignments. - candid: caltab Distance constraints: -2.99 A: 2 2.9% 3.00-3.99 A: 27 39.7% 4.00-4.99 A: 39 57.4% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 68 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1458 of 4343 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.37E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 641 upper limits added, 0/38 at lower/upper bound, average 4.28 A. - candid: write upl n15no_17a-cycle4.upl Distance constraint file "n15no_17a-cycle4.upl" written, 641 upper limits, 976 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 188 29.3% 4.00-4.99 A: 377 58.8% 5.00-5.99 A: 70 10.9% 6.00- A: 0 0.0% All: 641 100.0% - candid: distance delete 976 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 1045 upper limits, 1632 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 68 upper limits, 107 assignments. - candid: distance unique 120 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle4.upl append Distance constraint file "n15no_17a-cycle4.upl" read, 641 upper limits, 976 assignments. - candid: distance unique 202 duplicate distance constraints deleted. - candid: distance multiple 447 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 985 upper limits, 1670 assignments. - candid: caltab Distance constraints: -2.99 A: 48 4.9% 3.00-3.99 A: 494 50.2% 4.00-4.99 A: 407 41.3% 5.00-5.99 A: 36 3.7% 6.00- A: 0 0.0% All: 985 100.0% - 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, 117 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 985 upper limits, 1670 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 49 s, f = 53.4389. Structure annealed in 49 s, f = 130.839. Structure annealed in 49 s, f = 54.7920. Structure annealed in 49 s, f = 68.5643. Structure annealed in 49 s, f = 86.1075. Structure annealed in 49 s, f = 145.287. Structure annealed in 49 s, f = 77.8800. Structure annealed in 49 s, f = 76.8963. Structure annealed in 50 s, f = 122.823. Structure annealed in 48 s, f = 58.1179. Structure annealed in 47 s, f = 107.282. Structure annealed in 47 s, f = 85.6649. Structure annealed in 51 s, f = 50.1541. Structure annealed in 51 s, f = 79.1070. Structure annealed in 51 s, f = 72.7442. Structure annealed in 51 s, f = 87.4955. Structure annealed in 50 s, f = 74.1012. Structure annealed in 49 s, f = 47.3117. Structure annealed in 48 s, f = 83.1661. Structure annealed in 50 s, f = 67.4751. Structure annealed in 51 s, f = 172.198. Structure annealed in 50 s, f = 88.1696. Structure annealed in 47 s, f = 96.8731. Structure annealed in 49 s, f = 55.1897. Structure annealed in 50 s, f = 82.9573. Structure annealed in 51 s, f = 95.3010. Structure annealed in 50 s, f = 80.9717. Structure annealed in 48 s, f = 85.2526. Structure annealed in 50 s, f = 65.8999. Structure annealed in 48 s, f = 59.9663. Structure annealed in 51 s, f = 70.4250. Structure annealed in 50 s, f = 124.203. Structure annealed in 48 s, f = 55.3001. Structure annealed in 50 s, f = 59.8069. Structure annealed in 48 s, f = 78.6397. Structure annealed in 49 s, f = 89.9314. Structure annealed in 49 s, f = 62.2538. Structure annealed in 49 s, f = 65.6308. Structure annealed in 50 s, f = 95.8293. Structure annealed in 52 s, f = 105.010. Structure annealed in 49 s, f = 130.867. Structure annealed in 49 s, f = 54.3187. Structure annealed in 50 s, f = 61.9151. Structure annealed in 49 s, f = 65.9073. Structure annealed in 51 s, f = 78.6760. Structure annealed in 49 s, f = 95.0090. Structure annealed in 49 s, f = 57.5117. Structure annealed in 49 s, f = 105.236. Structure annealed in 49 s, f = 81.0775. Structure annealed in 51 s, f = 120.030. Structure annealed in 48 s, f = 57.9887. Structure annealed in 49 s, f = 63.4616. Structure annealed in 49 s, f = 91.2789. Structure annealed in 49 s, f = 72.3655. Structure annealed in 50 s, f = 62.6609. Structure annealed in 48 s, f = 53.7931. Structure annealed in 48 s, f = 68.7005. Structure annealed in 48 s, f = 46.4402. Structure annealed in 50 s, f = 78.8429. Structure annealed in 50 s, f = 69.1679. Structure annealed in 50 s, f = 99.6209. Structure annealed in 51 s, f = 66.6586. Structure annealed in 50 s, f = 126.713. Structure annealed in 49 s, f = 103.692. Structure annealed in 49 s, f = 57.6422. Structure annealed in 50 s, f = 58.4460. Structure annealed in 50 s, f = 90.1620. Structure annealed in 48 s, f = 75.2927. Structure annealed in 50 s, f = 189.959. Structure annealed in 49 s, f = 72.8777. Structure annealed in 49 s, f = 86.2638. Structure annealed in 49 s, f = 57.7934. Structure annealed in 49 s, f = 78.4159. Structure annealed in 50 s, f = 101.570. Structure annealed in 49 s, f = 60.8229. Structure annealed in 50 s, f = 95.8412. Structure annealed in 49 s, f = 103.739. Structure annealed in 51 s, f = 87.2058. Structure annealed in 49 s, f = 75.9528. Structure annealed in 50 s, f = 83.4988. Structure annealed in 49 s, f = 82.0892. Structure annealed in 50 s, f = 75.5447. Structure annealed in 49 s, f = 47.8244. Structure annealed in 48 s, f = 56.2029. Structure annealed in 51 s, f = 65.4313. Structure annealed in 50 s, f = 78.5148. Structure annealed in 51 s, f = 90.2802. Structure annealed in 51 s, f = 131.191. Structure annealed in 50 s, f = 99.2169. Structure annealed in 51 s, f = 72.0972. Structure annealed in 49 s, f = 76.7511. Structure annealed in 51 s, f = 72.0101. Structure annealed in 52 s, f = 54.9223. Structure annealed in 48 s, f = 70.0423. Structure annealed in 51 s, f = 71.5368. Structure annealed in 50 s, f = 69.6402. Structure annealed in 50 s, f = 84.5698. Structure annealed in 49 s, f = 65.2021. Structure annealed in 50 s, f = 158.159. Structure annealed in 48 s, f = 72.0711. 100 structures finished in 2437 s (24 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 46.44 77 59.9 1.17 46 39.2 0.47 28 388.5 37.70 2 47.31 87 65.4 1.18 41 35.3 0.52 27 338.6 19.12 3 47.82 90 66.7 1.11 44 38.8 0.55 29 316.6 15.74 4 50.15 94 68.5 1.03 35 36.7 0.53 31 440.4 29.17 5 53.44 81 63.3 1.09 57 44.4 0.65 37 446.6 22.09 6 53.79 90 70.5 1.31 40 35.6 0.53 36 452.0 22.40 7 54.32 95 71.0 1.28 33 33.8 0.47 33 444.4 29.89 8 54.79 91 69.4 1.45 39 38.6 0.49 33 421.6 21.24 9 54.92 94 70.6 1.16 52 39.5 0.64 30 355.7 18.80 10 55.19 99 70.7 1.22 35 37.4 0.63 29 392.7 32.93 11 55.30 94 71.8 1.19 51 42.3 0.70 22 299.0 20.05 12 56.20 85 65.6 1.37 52 40.2 0.58 29 414.5 29.80 13 57.51 89 68.3 1.14 51 44.3 0.50 43 528.8 24.17 14 57.64 88 63.4 1.46 41 41.1 0.57 24 440.7 41.93 15 57.79 94 66.8 1.32 55 44.8 0.72 25 412.1 39.18 16 57.99 86 67.2 1.08 61 41.5 0.56 36 483.7 42.57 17 58.12 84 69.6 1.56 47 43.0 0.56 28 367.9 20.88 18 58.45 91 71.1 1.14 39 39.3 0.65 26 366.3 23.69 19 59.81 96 68.0 1.97 49 44.0 0.53 31 470.6 41.35 20 59.94 98 71.3 1.28 64 49.4 0.60 26 355.0 26.04 Ave 54.85 90 68.0 1.28 47 40.5 0.57 30 406.8 27.94 +/- 3.95 6 3.1 0.21 9 3.7 0.07 5 57.4 8.41 Min 46.44 77 59.9 1.03 33 33.8 0.47 22 299.0 15.74 Max 59.94 99 71.8 1.97 64 49.4 0.72 43 528.8 42.57 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, 117 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, 985 upper limits, 1670 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1163 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, 1163 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, 1163 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 : 213 without assignment possibility : 380 with one assignment possibility : 56 with multiple assignment possibilities : 1248 with given assignment possibilities : 0 with unique volume contribution : 829 with multiple volume contributions : 475 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 547 with assignment : 1350 with unique assignment : 934 with multiple assignment : 416 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 : 1350 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.4 QD1 LEU 17 2.7 QD1 LEU 23 3.0 QD1 ILE 29 3.1 QB ALA 33 3.9 HB3 PRO 35 5.4 QG2 VAL 40 6.1 HA1 GLY 58 4.2 HG2 PRO 59 3.8 HD3 LYS+ 60 2.5 QD1 LEU 67 3.0 QD2 LEU 67 3.0 QD1 ILE 68 2.6 QG2 VAL 87 3.1 QD2 LEU 90 3.0 HB THR 95 2.6 QG1 VAL 99 3.9 HB3 LYS+ 113 2.9 HG3 LYS+ 113 4.2 HE3 LYS+ 113 2.8 HA CYS 123 2.5 QG2 VAL 125 4.2 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 : 51 with multiple volume contributions : 28 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 : 129 without assignment possibility : 161 with one assignment possibility : 51 with multiple assignment possibilities : 763 with given assignment possibilities : 0 with unique volume contribution : 516 with multiple volume contributions : 298 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 279 with assignment : 825 with unique assignment : 596 with multiple assignment : 229 with reference assignment : 654 with identical reference assignment : 378 with compatible reference assignment : 99 with incompatible reference assignment : 132 with additional reference assignment : 45 with additional assignment : 216 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.9 HN HIS+ 14 4.0 HA ASN 15 6.0 HD22 ASN 15 3.2 HA GLN 16 3.0 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 5.5 HN SER 27 5.0 HD2 PRO 52 2.6 HN SER 85 2.9 HD21 ASN 89 2.9 HN THR 96 6.9 HN LYS+ 110 3.0 HN LYS+ 113 4.0 HB3 LYS+ 113 5.0 HN LYS+ 117 8.0 QG2 VAL 125 2.5 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2545 of 4246 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 276 of 4246 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.59E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1425 of 4246 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.86E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4246 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2447 of 4083 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.30E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1045 upper limits added, 13/0 at lower/upper bound, average 3.66 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 1045 upper limits, 1475 assignments. - candid: caltab Distance constraints: -2.99 A: 121 11.6% 3.00-3.99 A: 652 62.4% 4.00-4.99 A: 266 25.5% 5.00-5.99 A: 6 0.6% 6.00- A: 0 0.0% All: 1045 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 275 of 4083 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.28E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 68 upper limits added, 0/0 at lower/upper bound, average 4.39 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 68 upper limits, 101 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 14 20.6% 4.00-4.99 A: 48 70.6% 5.00-5.99 A: 6 8.8% 6.00- A: 0 0.0% All: 68 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1361 of 4083 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.79E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 633 upper limits added, 0/42 at lower/upper bound, average 4.45 A. - candid: write upl n15no_17a-cycle5.upl Distance constraint file "n15no_17a-cycle5.upl" written, 633 upper limits, 871 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 115 18.2% 4.00-4.99 A: 415 65.6% 5.00-5.99 A: 99 15.6% 6.00- A: 0 0.0% All: 633 100.0% - candid: distance delete 871 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 1045 upper limits, 1475 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 68 upper limits, 101 assignments. - candid: distance unique 133 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle5.upl append Distance constraint file "n15no_17a-cycle5.upl" read, 633 upper limits, 871 assignments. - candid: distance unique 216 duplicate distance constraints deleted. - candid: distance multiple 460 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 937 upper limits, 1429 assignments. - candid: caltab Distance constraints: -2.99 A: 49 5.2% 3.00-3.99 A: 426 45.5% 4.00-4.99 A: 404 43.1% 5.00-5.99 A: 58 6.2% 6.00- A: 0 0.0% All: 937 100.0% - 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, 117 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 937 upper limits, 1429 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 47 s, f = 61.1825. Structure annealed in 46 s, f = 130.364. Structure annealed in 47 s, f = 45.4052. Structure annealed in 47 s, f = 58.6025. Structure annealed in 46 s, f = 76.1113. Structure annealed in 47 s, f = 146.525. Structure annealed in 45 s, f = 70.8159. Structure annealed in 46 s, f = 78.4376. Structure annealed in 48 s, f = 120.699. Structure annealed in 46 s, f = 60.6630. Structure annealed in 49 s, f = 64.2012. Structure annealed in 47 s, f = 50.9593. Structure annealed in 49 s, f = 69.5859. Structure annealed in 47 s, f = 69.7826. Structure annealed in 47 s, f = 68.2229. Structure annealed in 47 s, f = 81.3701. Structure annealed in 48 s, f = 56.8253. Structure annealed in 44 s, f = 35.5749. Structure annealed in 47 s, f = 113.427. Structure annealed in 48 s, f = 71.4539. Structure annealed in 47 s, f = 113.962. Structure annealed in 46 s, f = 42.3692. Structure annealed in 45 s, f = 54.8874. Structure annealed in 45 s, f = 62.4079. Structure annealed in 47 s, f = 54.6352. Structure annealed in 47 s, f = 161.729. Structure annealed in 47 s, f = 52.4764. Structure annealed in 47 s, f = 125.218. Structure annealed in 47 s, f = 92.6275. Structure annealed in 48 s, f = 56.9195. Structure annealed in 47 s, f = 71.5584. Structure annealed in 47 s, f = 43.6096. Structure annealed in 46 s, f = 70.1525. Structure annealed in 46 s, f = 100.117. Structure annealed in 48 s, f = 56.0981. Structure annealed in 45 s, f = 65.2942. Structure annealed in 46 s, f = 40.3900. Structure annealed in 46 s, f = 33.5940. Structure annealed in 48 s, f = 133.672. Structure annealed in 47 s, f = 38.2792. Structure annealed in 47 s, f = 33.4489. Structure annealed in 47 s, f = 79.5930. Structure annealed in 47 s, f = 66.5458. Structure annealed in 46 s, f = 79.8934. Structure annealed in 48 s, f = 145.104. Structure annealed in 47 s, f = 90.4899. Structure annealed in 47 s, f = 70.3103. Structure annealed in 45 s, f = 43.8516. Structure annealed in 46 s, f = 79.7509. Structure annealed in 44 s, f = 52.0645. Structure annealed in 46 s, f = 47.0226. Structure annealed in 47 s, f = 57.0197. Structure annealed in 46 s, f = 82.9837. Structure annealed in 48 s, f = 35.7242. Structure annealed in 46 s, f = 37.8779. Structure annealed in 47 s, f = 42.5688. Structure annealed in 47 s, f = 62.9602. Structure annealed in 48 s, f = 61.7434. Structure annealed in 46 s, f = 93.5737. Structure annealed in 47 s, f = 50.1026. Structure annealed in 47 s, f = 90.8398. Structure annealed in 46 s, f = 43.2502. Structure annealed in 46 s, f = 49.4862. Structure annealed in 48 s, f = 60.8851. Structure annealed in 46 s, f = 54.7033. Structure annealed in 44 s, f = 79.7537. Structure annealed in 47 s, f = 35.0815. Structure annealed in 47 s, f = 62.8927. Structure annealed in 46 s, f = 85.6482. Structure annealed in 46 s, f = 44.4929. Structure annealed in 48 s, f = 40.7033. Structure annealed in 47 s, f = 56.4511. Structure annealed in 46 s, f = 54.7850. Structure annealed in 46 s, f = 86.5860. Structure annealed in 47 s, f = 73.7482. Structure annealed in 49 s, f = 63.2472. Structure annealed in 46 s, f = 45.5333. Structure annealed in 46 s, f = 63.7648. Structure annealed in 45 s, f = 70.4728. Structure annealed in 46 s, f = 57.4324. Structure annealed in 45 s, f = 51.0487. Structure annealed in 45 s, f = 47.4188. Structure annealed in 45 s, f = 65.1358. Structure annealed in 45 s, f = 68.3612. Structure annealed in 47 s, f = 54.2017. Structure annealed in 45 s, f = 59.0481. Structure annealed in 45 s, f = 61.6330. Structure annealed in 45 s, f = 50.3854. Structure annealed in 45 s, f = 80.7229. Structure annealed in 44 s, f = 67.8396. Structure annealed in 46 s, f = 92.3608. Structure annealed in 44 s, f = 40.2564. Structure annealed in 45 s, f = 63.3933. Structure annealed in 45 s, f = 62.3191. Structure annealed in 45 s, f = 32.9221. Structure annealed in 45 s, f = 62.3796. Structure annealed in 45 s, f = 52.1338. Structure annealed in 45 s, f = 44.2554. Structure annealed in 45 s, f = 43.2170. Structure annealed in 45 s, f = 70.7911. 100 structures finished in 2018 s (20 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 32.92 150 51.9 0.88 22 28.0 0.60 20 287.8 18.20 2 33.45 134 48.6 1.28 25 28.3 0.54 22 292.5 20.54 3 33.59 143 50.3 0.91 27 27.0 0.51 23 307.3 23.90 4 35.08 146 52.0 0.99 31 29.6 0.41 18 299.4 26.69 5 35.58 151 54.0 1.10 22 27.8 0.44 28 321.0 25.19 6 35.72 144 52.5 1.11 27 31.4 0.44 17 304.1 18.71 7 37.88 149 56.9 1.08 30 30.3 0.48 20 222.8 14.93 8 38.28 145 54.3 1.37 29 28.2 0.48 21 282.3 26.50 9 40.26 151 55.5 0.94 31 34.0 0.39 27 330.1 23.47 10 40.39 171 60.2 1.01 30 30.8 0.42 26 363.7 27.40 11 40.70 160 60.5 1.09 28 28.3 0.49 18 219.9 10.41 12 42.37 151 55.8 1.48 33 32.3 0.55 27 377.2 22.35 13 42.57 156 58.0 1.15 32 33.4 0.34 30 384.6 27.56 14 43.22 171 63.8 1.02 31 32.8 0.58 22 278.4 25.14 15 43.25 160 59.9 1.06 35 34.5 0.51 28 327.6 25.94 16 43.61 164 62.3 0.92 33 33.2 0.50 28 363.7 31.83 17 43.85 160 58.9 1.17 33 34.2 0.74 30 349.9 28.17 18 44.26 163 57.8 0.92 45 39.2 0.59 25 337.6 20.04 19 44.49 165 60.8 1.17 38 38.1 0.56 20 316.9 21.68 20 45.41 158 59.3 1.52 35 33.4 0.38 28 341.0 30.30 Ave 39.84 155 56.7 1.11 31 31.7 0.50 24 315.4 23.45 +/- 4.08 10 4.1 0.18 5 3.3 0.09 4 43.5 5.10 Min 32.92 134 48.6 0.88 22 27.0 0.34 17 219.9 10.41 Max 45.41 171 63.8 1.52 45 39.2 0.74 30 384.6 31.83 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, 117 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, 937 upper limits, 1429 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1163 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, 1163 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, 1163 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 : 213 without assignment possibility : 380 with one assignment possibility : 56 with multiple assignment possibilities : 1248 with given assignment possibilities : 0 with unique volume contribution : 899 with multiple volume contributions : 405 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 549 with assignment : 1348 with unique assignment : 988 with multiple assignment : 360 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 : 1348 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.4 QD1 LEU 23 3.0 QD1 ILE 29 3.5 QB ALA 33 3.8 HB3 PRO 35 6.5 QG2 VAL 40 4.6 QB ALA 42 2.7 HA1 GLY 58 3.2 HG2 PRO 59 3.3 QD1 LEU 67 3.0 QD2 LEU 67 2.9 QD1 ILE 68 3.6 HG3 ARG+ 84 3.0 QG2 VAL 87 3.0 QD1 LEU 90 2.5 QD2 LEU 90 3.0 QB ALA 91 2.5 QG1 VAL 99 3.8 QG2 VAL 99 2.6 HG12 ILE 101 2.9 HB3 LYS+ 113 5.2 HG3 LYS+ 113 2.9 HE3 LYS+ 113 2.7 QG2 VAL 125 5.1 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 : 60 with multiple volume contributions : 19 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 69 with multiple assignment : 18 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 : 129 without assignment possibility : 161 with one assignment possibility : 51 with multiple assignment possibilities : 763 with given assignment possibilities : 0 with unique volume contribution : 557 with multiple volume contributions : 257 eliminated by violation filter : 0 Peaks: selected : 1104 without assignment : 275 with assignment : 829 with unique assignment : 634 with multiple assignment : 195 with reference assignment : 654 with identical reference assignment : 396 with compatible reference assignment : 80 with incompatible reference assignment : 136 with additional reference assignment : 42 with additional assignment : 217 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.8 HN HIS+ 14 3.8 HA ASN 15 6.0 HA GLN 16 3.3 HA ILE 19 3.0 HN LYS+ 20 3.0 HN SER 27 4.0 HA THR 39 2.6 HB THR 39 2.8 HN GLU- 45 2.8 HN GLY 92 3.0 HN THR 96 6.9 HN LYS+ 110 2.9 HN LYS+ 113 3.9 HB3 LYS+ 113 5.2 HN LYS+ 117 5.8 HN ASN 119 3.0 HN VAL 122 2.5 QG2 VAL 125 3.4 - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2413 of 4027 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.34E+08 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3242 peaks, 267 of 4027 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.72E+08 set for 2131 atoms. - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1347 of 4027 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.22E+09 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4027 peaks deleted. - candid: peaks select ** 3242 of 3242 peaks, 3242 of 3242 assignments selected. - candid: peaks select " ** list=1" 1897 of 3242 peaks, 2358 of 3929 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1055 upper limits added, 5/5 at lower/upper bound, average 4.07 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 1055 upper limits, 1396 assignments. - candid: caltab Distance constraints: -2.99 A: 34 3.2% 3.00-3.99 A: 447 42.4% 4.00-4.99 A: 508 48.2% 5.00-5.99 A: 65 6.2% 6.00- A: 0 0.0% All: 1055 100.0% - candid: peaks select " ** list=2" 241 of 3242 peaks, 263 of 3929 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/0 at lower/upper bound, average 4.42 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 69 upper limits, 90 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 12 17.4% 4.00-4.99 A: 50 72.5% 5.00-5.99 A: 7 10.1% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1104 of 3242 peaks, 1308 of 3929 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.97E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 632 upper limits added, 0/83 at lower/upper bound, average 4.79 A. - candid: write upl n15no_17a-cycle6.upl Distance constraint file "n15no_17a-cycle6.upl" written, 632 upper limits, 817 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 49 7.8% 4.00-4.99 A: 345 54.6% 5.00-5.99 A: 237 37.5% 6.00- A: 0 0.0% All: 632 100.0% - candid: distance delete 817 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 1055 upper limits, 1396 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 69 upper limits, 90 assignments. - candid: distance unique 149 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle6.upl append Distance constraint file "n15no_17a-cycle6.upl" read, 632 upper limits, 817 assignments. - candid: distance unique 234 duplicate distance constraints deleted. - candid: distance multiple 541 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 832 upper limits, 1166 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 209 25.1% 4.00-4.99 A: 442 53.1% 5.00-5.99 A: 168 20.2% 6.00- A: 0 0.0% All: 832 100.0% - 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, 117 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 832 upper limits, 1166 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 13.3260. Structure annealed in 43 s, f = 27.6841. Structure annealed in 42 s, f = 23.3922. Structure annealed in 43 s, f = 17.5483. Structure annealed in 43 s, f = 42.7657. Structure annealed in 43 s, f = 15.4312. Structure annealed in 42 s, f = 19.0363. Structure annealed in 42 s, f = 15.1214. Structure annealed in 41 s, f = 21.8460. Structure annealed in 42 s, f = 46.9574. Structure annealed in 43 s, f = 39.7716. Structure annealed in 42 s, f = 15.9653. Structure annealed in 42 s, f = 18.3372. Structure annealed in 42 s, f = 88.2800. Structure annealed in 42 s, f = 21.1362. Structure annealed in 42 s, f = 14.5129. Structure annealed in 42 s, f = 15.0777. Structure annealed in 42 s, f = 10.2459. Structure annealed in 42 s, f = 49.0765. Structure annealed in 42 s, f = 12.0511. Structure annealed in 42 s, f = 14.0337. Structure annealed in 41 s, f = 11.1883. Structure annealed in 42 s, f = 14.9287. Structure annealed in 43 s, f = 31.9475. Structure annealed in 42 s, f = 11.0123. Structure annealed in 42 s, f = 16.9603. Structure annealed in 43 s, f = 47.5823. Structure annealed in 42 s, f = 38.5026. Structure annealed in 43 s, f = 69.5775. Structure annealed in 42 s, f = 15.2022. Structure annealed in 41 s, f = 19.8389. Structure annealed in 41 s, f = 14.2566. Structure annealed in 42 s, f = 50.5105. Structure annealed in 44 s, f = 95.7731. Structure annealed in 42 s, f = 54.6102. Structure annealed in 42 s, f = 24.7597. Structure annealed in 42 s, f = 25.2577. Structure annealed in 44 s, f = 12.5212. Structure annealed in 43 s, f = 13.9322. Structure annealed in 42 s, f = 24.7611. Structure annealed in 42 s, f = 16.7816. Structure annealed in 41 s, f = 21.9601. Structure annealed in 41 s, f = 13.4432. Structure annealed in 42 s, f = 17.6426. Structure annealed in 42 s, f = 87.0483. Structure annealed in 43 s, f = 74.8268. Structure annealed in 42 s, f = 87.8987. Structure annealed in 42 s, f = 20.5663. Structure annealed in 43 s, f = 14.7471. Structure annealed in 43 s, f = 45.1927. Structure annealed in 42 s, f = 24.3481. Structure annealed in 42 s, f = 14.2622. Structure annealed in 42 s, f = 54.5561. Structure annealed in 42 s, f = 34.7915. Structure annealed in 42 s, f = 12.7566. Structure annealed in 42 s, f = 17.2356. Structure annealed in 43 s, f = 16.5104. Structure annealed in 42 s, f = 25.8742. Structure annealed in 41 s, f = 14.8371. Structure annealed in 42 s, f = 13.0176. Structure annealed in 42 s, f = 45.7302. Structure annealed in 42 s, f = 16.9545. Structure annealed in 43 s, f = 13.0017. Structure annealed in 42 s, f = 40.5839. Structure annealed in 42 s, f = 48.9578. Structure annealed in 42 s, f = 12.1082. Structure annealed in 42 s, f = 18.0535. Structure annealed in 43 s, f = 20.1715. Structure annealed in 42 s, f = 47.0875. Structure annealed in 42 s, f = 13.8008. Structure annealed in 42 s, f = 32.1934. Structure annealed in 42 s, f = 33.6399. Structure annealed in 42 s, f = 20.7310. Structure annealed in 43 s, f = 33.3704. Structure annealed in 43 s, f = 20.7182. Structure annealed in 42 s, f = 25.7782. Structure annealed in 42 s, f = 67.7203. Structure annealed in 42 s, f = 15.0386. Structure annealed in 42 s, f = 36.2842. Structure annealed in 42 s, f = 16.0681. Structure annealed in 43 s, f = 11.4983. Structure annealed in 42 s, f = 19.9759. Structure annealed in 43 s, f = 87.3664. Structure annealed in 42 s, f = 45.6943. Structure annealed in 42 s, f = 13.3901. Structure annealed in 43 s, f = 108.399. Structure annealed in 43 s, f = 13.5982. Structure annealed in 43 s, f = 51.4886. Structure annealed in 43 s, f = 78.5018. Structure annealed in 43 s, f = 87.1262. Structure annealed in 43 s, f = 39.0991. Structure annealed in 43 s, f = 72.1507. Structure annealed in 42 s, f = 15.2020. Structure annealed in 42 s, f = 15.1921. Structure annealed in 43 s, f = 50.1707. Structure annealed in 42 s, f = 52.9169. Structure annealed in 42 s, f = 113.451. Structure annealed in 43 s, f = 39.2171. Structure annealed in 43 s, f = 76.0533. Structure annealed in 42 s, f = 23.2507. 100 structures finished in 1059 s (10 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 10.25 71 20.3 0.67 7 15.3 0.47 5 131.0 9.18 2 11.01 75 22.3 0.66 6 15.3 0.33 9 158.8 13.73 3 11.19 66 21.0 0.70 6 15.3 0.39 8 139.4 15.74 4 11.50 66 20.5 0.73 11 16.0 0.34 12 156.1 13.53 5 12.05 70 21.7 0.74 14 17.0 0.39 7 164.3 11.25 6 12.11 80 23.9 0.69 8 15.1 0.45 6 145.0 18.08 7 12.52 83 24.3 0.64 8 18.0 0.37 8 139.4 11.96 8 12.76 80 23.8 0.75 11 18.2 0.39 2 120.8 6.96 9 13.00 87 25.9 0.67 10 17.7 0.36 9 144.8 9.09 10 13.02 83 24.1 0.68 11 19.1 0.44 6 110.3 8.07 11 13.33 71 20.6 0.60 13 18.1 0.41 16 209.2 24.00 12 13.39 88 25.5 0.81 12 17.0 0.39 5 119.3 12.20 13 13.44 84 26.0 0.73 16 17.9 0.38 9 159.4 11.37 14 13.60 81 25.2 0.72 12 18.0 0.31 8 163.9 9.46 15 13.80 77 23.2 0.93 10 19.4 0.40 11 149.5 11.41 16 13.93 65 22.3 0.75 9 16.6 0.38 11 192.8 21.73 17 14.03 84 26.2 0.64 11 18.0 0.36 11 157.4 9.83 18 14.26 82 24.8 0.90 16 21.6 0.41 10 147.7 10.53 19 14.26 73 24.1 1.04 11 17.6 0.48 4 113.6 13.69 20 14.51 67 23.0 0.79 10 17.0 0.36 14 196.9 22.32 Ave 12.90 77 23.4 0.74 11 17.4 0.39 9 151.0 13.21 +/- 1.18 7 1.9 0.11 3 1.6 0.04 3 26.0 4.73 Min 10.25 65 20.3 0.60 6 15.1 0.31 2 110.3 6.96 Max 14.51 88 26.2 1.04 16 21.6 0.48 16 209.2 24.00 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, 117 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, 832 upper limits, 1166 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1163 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, 1163 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, 1163 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 : 213 without assignment possibility : 380 with one assignment possibility : 56 with multiple assignment possibilities : 1248 with given assignment possibilities : 0 with unique volume contribution : 1277 with multiple volume contributions : 0 eliminated by violation filter : 27 Peaks: selected : 1897 without assignment : 584 with assignment : 1313 with unique assignment : 1313 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 : 1313 Atoms with eliminated volume contribution > 2.5: HA ASN 15 3.4 QD1 LEU 23 2.5 QD1 ILE 29 3.6 QB ALA 33 4.7 HB3 PRO 35 7.5 QG2 VAL 40 3.7 QG2 THR 46 2.6 HB3 SER 49 2.6 HA1 GLY 58 3.7 HG2 PRO 59 3.6 HD3 LYS+ 60 3.1 QD1 LEU 67 2.8 HG3 ARG+ 84 2.6 QG2 VAL 87 3.5 QD1 LEU 90 2.6 QG1 VAL 99 3.6 HG12 ILE 101 2.6 HG3 LYS+ 113 4.7 QG1 VAL 122 2.9 HA CYS 123 2.7 QG2 VAL 125 4.7 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 : 79 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 83 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 : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1104 with diagonal assignment : 129 without assignment possibility : 161 with one assignment possibility : 51 with multiple assignment possibilities : 763 with given assignment possibilities : 0 with unique volume contribution : 793 with multiple volume contributions : 0 eliminated by violation filter : 21 Peaks: selected : 1104 without assignment : 301 with assignment : 803 with unique assignment : 803 with multiple assignment : 0 with reference assignment : 654 with identical reference assignment : 453 with compatible reference assignment : 0 with incompatible reference assignment : 142 with additional reference assignment : 59 with additional assignment : 208 Atoms with eliminated volume contribution > 2.5: HN HIS+ 14 4.4 HA ASN 15 8.7 HD22 ASN 15 2.7 HA ILE 19 3.0 HN SER 27 2.9 HN GLY 92 2.6 HN THR 96 3.1 HN VAL 105 2.6 HN LYS+ 113 3.2 HB3 LYS+ 113 4.8 HN LYS+ 117 3.4 HN CYS 121 2.7 - 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 9.53E+07 set for 2131 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 2.69E+08 set for 2131 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 6.54E+08 set for 2131 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, 1245 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 1.59E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1032 upper limits added, 3/27 at lower/upper bound, average 4.26 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 1032 upper limits, 1032 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.2% 3.00-3.99 A: 337 32.7% 4.00-4.99 A: 524 50.8% 5.00-5.99 A: 147 14.2% 6.00- A: 0 0.0% All: 1032 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, 77 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 1.48E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 63 upper limits added, 0/0 at lower/upper bound, average 4.50 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 63 upper limits, 63 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 10 15.9% 4.00-4.99 A: 41 65.1% 5.00-5.99 A: 12 19.0% 6.00- A: 0 0.0% All: 63 100.0% - 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, 730 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 3.17E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 601 upper limits added, 0/90 at lower/upper bound, average 4.82 A. - candid: write upl n15no_17a-cycle7.upl Distance constraint file "n15no_17a-cycle7.upl" written, 601 upper limits, 601 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 38 6.3% 4.00-4.99 A: 322 53.6% 5.00-5.99 A: 241 40.1% 6.00- A: 0 0.0% All: 601 100.0% - candid: distance delete 601 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 1032 upper limits, 1032 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 63 upper limits, 63 assignments. - candid: distance unique 208 duplicate distance constraints deleted. - candid: read upl n15no_17a-cycle7.upl append Distance constraint file "n15no_17a-cycle7.upl" read, 601 upper limits, 601 assignments. - candid: distance unique 273 duplicate distance constraints deleted. - candid: distance multiple 508 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 707 upper limits, 707 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 129 18.2% 4.00-4.99 A: 375 53.0% 5.00-5.99 A: 198 28.0% 6.00- A: 0 0.0% All: 707 100.0% - 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, 117 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 707 upper limits, 707 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 37 s, f = 9.16464. Structure annealed in 38 s, f = 9.46419. Structure annealed in 38 s, f = 13.0378. Structure annealed in 38 s, f = 9.96785. Structure annealed in 38 s, f = 9.01416. Structure annealed in 38 s, f = 49.0507. Structure annealed in 38 s, f = 80.3699. Structure annealed in 37 s, f = 11.0869. Structure annealed in 38 s, f = 8.50953. Structure annealed in 37 s, f = 48.4330. Structure annealed in 37 s, f = 13.8589. Structure annealed in 37 s, f = 11.7839. Structure annealed in 38 s, f = 49.9704. Structure annealed in 38 s, f = 48.8349. Structure annealed in 38 s, f = 8.30627. Structure annealed in 37 s, f = 8.06810. Structure annealed in 38 s, f = 9.43662. Structure annealed in 38 s, f = 9.97298. Structure annealed in 37 s, f = 26.4634. Structure annealed in 38 s, f = 9.15695. Structure annealed in 38 s, f = 8.72894. Structure annealed in 38 s, f = 9.18801. Structure annealed in 38 s, f = 57.6857. Structure annealed in 38 s, f = 22.8364. Structure annealed in 37 s, f = 8.09080. Structure annealed in 38 s, f = 79.3107. Structure annealed in 38 s, f = 9.10632. Structure annealed in 38 s, f = 70.0550. Structure annealed in 37 s, f = 8.92249. Structure annealed in 38 s, f = 33.4871. Structure annealed in 38 s, f = 55.9564. Structure annealed in 38 s, f = 6.40070. Structure annealed in 37 s, f = 9.72980. Structure annealed in 37 s, f = 7.95794. Structure annealed in 37 s, f = 9.65067. Structure annealed in 38 s, f = 11.0415. Structure annealed in 38 s, f = 8.82943. Structure annealed in 38 s, f = 11.4796. Structure annealed in 38 s, f = 10.7089. Structure annealed in 38 s, f = 80.9646. Structure annealed in 37 s, f = 8.97540. Structure annealed in 38 s, f = 16.5811. Structure annealed in 38 s, f = 26.6409. Structure annealed in 38 s, f = 8.29546. Structure annealed in 38 s, f = 23.0324. Structure annealed in 38 s, f = 27.0427. Structure annealed in 38 s, f = 12.0054. Structure annealed in 38 s, f = 10.3861. Structure annealed in 37 s, f = 6.58580. Structure annealed in 38 s, f = 8.29810. Structure annealed in 38 s, f = 10.6859. Structure annealed in 37 s, f = 9.69772. Structure annealed in 39 s, f = 70.8035. Structure annealed in 38 s, f = 45.2456. Structure annealed in 38 s, f = 11.4678. Structure annealed in 39 s, f = 69.0471. Structure annealed in 38 s, f = 18.1596. Structure annealed in 37 s, f = 13.3145. Structure annealed in 38 s, f = 9.24251. Structure annealed in 37 s, f = 7.82291. Structure annealed in 39 s, f = 10.9897. Structure annealed in 38 s, f = 112.770. Structure annealed in 39 s, f = 7.69268. Structure annealed in 38 s, f = 18.7333. Structure annealed in 38 s, f = 17.0215. Structure annealed in 38 s, f = 28.5987. Structure annealed in 38 s, f = 50.0237. Structure annealed in 39 s, f = 58.5685. Structure annealed in 38 s, f = 10.4902. Structure annealed in 39 s, f = 100.961. Structure annealed in 38 s, f = 29.3007. Structure annealed in 38 s, f = 7.20143. Structure annealed in 38 s, f = 15.5170. Structure annealed in 38 s, f = 11.4149. Structure annealed in 38 s, f = 15.2093. Structure annealed in 38 s, f = 13.2737. Structure annealed in 39 s, f = 74.0636. Structure annealed in 38 s, f = 11.8403. Structure annealed in 37 s, f = 9.44563. Structure annealed in 37 s, f = 18.7272. Structure annealed in 38 s, f = 31.7962. Structure annealed in 39 s, f = 83.9024. Structure annealed in 37 s, f = 8.55058. Structure annealed in 37 s, f = 7.61331. Structure annealed in 38 s, f = 8.97018. Structure annealed in 38 s, f = 54.5272. Structure annealed in 38 s, f = 12.0530. Structure annealed in 38 s, f = 81.0283. Structure annealed in 37 s, f = 20.9627. Structure annealed in 38 s, f = 20.8435. Structure annealed in 37 s, f = 7.50281. Structure annealed in 38 s, f = 10.7603. Structure annealed in 37 s, f = 7.00867. Structure annealed in 38 s, f = 9.85481. Structure annealed in 39 s, f = 13.3826. Structure annealed in 38 s, f = 21.4264. Structure annealed in 38 s, f = 15.5720. Structure annealed in 38 s, f = 18.7841. Structure annealed in 37 s, f = 6.99680. Structure annealed in 39 s, f = 9.61284. 100 structures finished in 951 s (9 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 6.40 47 13.6 0.62 5 10.6 0.35 3 97.8 9.69 2 6.59 43 13.8 0.72 3 10.8 0.29 0 89.3 4.93 3 7.00 52 14.3 0.61 8 10.8 0.35 5 107.8 14.54 4 7.01 48 14.4 0.57 5 10.8 0.36 5 100.2 13.43 5 7.20 60 15.6 0.59 5 12.6 0.33 6 113.2 10.25 6 7.50 53 14.5 0.65 9 10.8 0.34 5 116.6 13.61 7 7.61 53 15.2 0.63 8 11.5 0.35 4 84.4 9.94 8 7.69 55 16.2 0.62 4 12.3 0.34 3 93.7 8.91 9 7.82 52 15.5 0.83 4 12.6 0.30 2 87.4 6.51 10 7.96 55 16.0 0.59 3 11.9 0.42 3 116.7 6.84 11 8.07 49 15.1 0.83 9 11.7 0.31 7 115.4 9.48 12 8.09 57 16.3 0.62 8 12.6 0.33 4 105.2 8.63 13 8.30 52 15.5 0.64 7 13.8 0.34 5 115.9 10.50 14 8.30 52 15.5 0.65 11 13.2 0.43 4 109.4 9.37 15 8.31 53 16.1 0.61 5 13.5 0.34 6 112.0 7.97 16 8.51 51 16.4 0.75 3 12.8 0.36 4 114.8 6.87 17 8.55 51 15.9 0.83 8 14.2 0.29 8 115.4 7.22 18 8.73 60 16.3 0.70 13 13.6 0.36 5 115.6 8.17 19 8.83 64 18.5 0.58 5 15.3 0.39 2 94.1 6.56 20 8.92 54 16.6 0.79 6 13.5 0.35 3 104.7 9.60 Ave 7.87 53 15.6 0.67 6 12.5 0.35 4 105.5 9.15 +/- 0.72 5 1.1 0.09 3 1.3 0.04 2 10.6 2.45 Min 6.40 43 13.6 0.57 3 10.6 0.29 0 84.4 4.93 Max 8.92 64 18.5 0.83 13 15.3 0.43 8 116.7 14.54 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>