___________________________________________________________________ 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_1028 prot=at3g01050_final cal culation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no_1028 prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA PHE 34 5.057 5.025 0.032 1 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 517 1 -0.032 HA PHE 34 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_1028 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 chemical shifts. - peakcheck: read peaks n15no_1028 Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 GLU- 10 1.933 1.883 0.050 1 HB3 GLU- 10 2.023 2.051 0.032 2 HA ALA 11 4.251 4.213 0.042 3 QB ALA 11 1.366 1.338 0.030 3 HA VAL 13 4.017 3.830 0.187 1 HB3 HIS+ 14 3.025 4.206 1.187 2 HB3 ASN 15 2.244 2.765 0.543 4 HB3 LEU 17 1.360 1.603 0.248 3 HA LYS+ 20 4.722 4.649 0.073 1 HA LEU 23 4.803 3.280 1.523 1 HA THR 24 4.092 4.401 0.309 1 HA SER 27 4.377 3.677 0.713 2 HB3 SER 27 3.868 3.760 0.123 2 HA PRO 31 4.995 4.734 0.261 1 HA ALA 33 4.960 4.916 0.050 2 HA PHE 34 5.057 5.008 0.049 1 HB3 PRO 35 2.306 1.922 0.384 1 HA ASP- 36 4.296 4.659 0.363 1 HB THR 38 4.057 4.015 0.048 2 HA THR 39 4.712 3.426 1.286 1 HB THR 39 4.815 3.998 0.817 1 HA VAL 40 3.453 4.740 1.322 3 QG1 VAL 40 0.729 0.880 0.151 1 QG2 VAL 40 0.899 0.724 0.187 2 QB ALA 42 1.557 1.433 0.124 1 HB2 LEU 43 1.167 2.084 0.917 1 HG LEU 43 1.624 1.543 0.082 2 HA LYS+ 44 3.529 3.822 0.338 2 HB3 LYS+ 44 1.481 1.795 0.314 1 HA GLU- 45 3.869 3.835 0.034 1 HG3 GLU- 45 2.460 2.434 0.031 2 QG2 THR 46 1.316 1.294 0.035 3 QG2 VAL 47 0.115 0.874 0.759 1 HA ILE 48 3.432 3.676 0.530 6 QG2 ILE 48 0.683 0.712 0.032 2 HG13 ILE 48 1.459 0.372 1.091 2 HB3 GLU- 50 2.375 1.733 0.642 1 HB2 TRP 51 3.699 3.023 0.676 1 HB3 TRP 51 3.055 3.398 0.343 1 HB3 ARG+ 53 1.900 1.764 0.147 4 HG3 ARG+ 53 1.780 2.050 0.270 1 HB3 GLU- 54 2.026 1.906 0.130 3 HG3 GLU- 54 2.258 2.219 0.069 3 HA LYS+ 55 4.556 4.506 0.053 2 HG3 GLU- 56 2.238 2.111 0.128 2 HB3 ASN 57 2.903 2.782 0.121 1 HA1 GLY 58 2.637 2.318 0.429 9 HG2 PRO 59 1.454 0.701 0.753 1 HB3 LYS+ 60 1.849 1.436 0.431 2 HG3 LYS+ 60 1.454 1.570 0.116 1 HB THR 61 4.366 4.353 0.039 3 HB VAL 62 2.067 2.036 0.042 3 HA LYS+ 63 4.101 4.066 0.044 2 HA GLU- 64 4.263 4.194 0.069 1 HG2 GLU- 64 2.188 1.997 0.191 1 HG3 GLU- 64 2.148 2.304 0.160 2 HB3 LYS+ 66 1.662 1.174 0.488 1 HB2 LEU 67 1.212 1.625 0.413 1 HG LEU 67 1.405 0.700 0.705 1 HB ILE 68 1.624 1.188 0.436 1 QG2 ILE 68 0.686 0.450 0.236 1 HG13 ILE 68 1.384 0.905 0.486 2 HA SER 69 4.984 4.900 0.084 1 HB3 SER 69 3.708 3.500 0.208 1 HG LEU 74 0.718 1.114 0.829 13 HB3 GLU- 75 2.094 2.078 0.114 8 HG3 GLU- 75 2.269 2.234 0.036 2 HA LYS+ 78 4.570 4.527 0.043 1 HA THR 79 5.369 4.547 0.822 1 HB THR 79 4.502 3.430 1.075 2 QG2 VAL 80 0.921 1.516 0.595 1 HB3 LYS+ 81 1.672 2.477 0.805 1 HB2 ARG+ 84 0.932 1.759 0.834 2 HB3 ARG+ 84 1.805 1.877 0.083 2 HA PRO 86 4.409 4.464 0.055 1 HA VAL 87 4.153 3.864 0.306 2 HB3 ASN 89 2.812 2.787 0.032 3 QB ALA 91 1.424 1.367 0.066 3 HA ALA 93 4.314 3.960 0.354 1 HA VAL 94 4.274 4.338 0.064 1 HB VAL 94 1.857 1.756 0.101 1 HA MET 97 4.970 4.804 0.166 1 HA HIS+ 98 4.951 4.938 0.031 3 HG12 ILE 100 1.224 0.767 0.457 1 HA ILE 101 4.943 4.460 0.483 1 HB ILE 101 2.070 0.854 1.216 1 HA GLN 102 4.470 4.919 0.453 2 HG3 GLN 102 2.223 2.142 0.081 1 HA VAL 105 4.163 4.111 0.059 2 HB VAL 105 2.122 2.008 0.124 2 QG2 VAL 105 0.933 0.901 0.039 2 HA GLU- 107 4.254 4.812 0.558 1 HG3 GLU- 107 2.256 2.219 0.037 1 HG3 LYS+ 108 1.818 1.421 0.397 1 94 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 8 1 0.185 HG LEU 74 10 1 0.301 HG LEU 74 13 1 -0.457 HG12 ILE 100 19 1 -1.523 HA LEU 23 31 1 0.193 HG LEU 74 39 1 0.445 HA GLN 102 42 1 -0.483 HA ILE 101 44 1 0.044 HB3 GLU- 75 51 1 -0.034 HB3 GLU- 75 52 1 -1.216 HB ILE 101 54 1 0.539 HG LEU 74 62 1 -0.081 HG3 GLN 102 83 1 0.363 HA ASP- 36 89 1 -0.384 HB3 PRO 35 130 1 -0.073 HA LYS+ 20 145 1 -0.039 HA ALA 33 154 1 -0.057 QB ALA 91 158 1 0.032 HB3 GLU- 10 171 1 -0.676 HB2 TRP 51 176 1 0.343 HB3 TRP 51 183 1 -0.166 HA MET 97 193 1 -0.038 HA ALA 11 195 1 -0.030 QB ALA 11 214 1 0.243 HB3 LEU 17 226 1 -0.047 HA LYS+ 55 229 1 -0.128 HG3 GLU- 56 233 1 -0.080 HG LEU 43 243 1 -0.050 HB2 GLU- 10 244 1 0.558 HA GLU- 107 245 1 -0.037 HG3 GLU- 107 251 1 -0.042 HA ALA 11 270 1 -0.129 HB3 ARG+ 53 275 1 -0.488 HB3 LYS+ 66 279 1 0.351 HG LEU 74 290 1 -0.050 QB ALA 91 293 1 -0.354 HA ALA 93 300 1 -0.043 HA LYS+ 78 325 1 -0.397 HG3 LYS+ 108 381 1 0.151 QG1 VAL 40 382 1 1.275 HA VAL 40 383 1 -1.286 HA THR 39 385 1 -0.187 QG2 VAL 40 391 1 -0.036 HG3 GLU- 75 392 1 0.829 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.678 HG LEU 74 396 1 0.103 HG LEU 74 406 1 0.108 HG LEU 74 413 1 -0.143 HB3 ARG+ 53 416 1 -0.053 HA LYS+ 55 418 1 -0.069 HG3 GLU- 54 455 1 -0.486 HG13 ILE 68 456 1 -0.705 HG LEU 67 457 1 0.413 HB2 LEU 67 459 1 -0.436 HB ILE 68 491 1 0.248 HB3 LEU 17 521 1 0.064 HA VAL 94 524 1 -0.101 HB VAL 94 530 1 -0.261 HA PRO 31 537 1 -0.031 HA HIS+ 98 554 1 -0.105 HB VAL 105 556 1 -0.039 QG2 VAL 105 560 1 -0.059 HA VAL 105 572 1 0.834 HB2 ARG+ 84 574 1 0.060 HB3 ARG+ 84 587 1 0.819 HB2 ARG+ 84 588 1 0.083 HB3 ARG+ 84 593 1 -0.124 QB ALA 42 610 1 -0.033 HA ALA 11 636 1 0.515 HB3 ASN 15 644 1 1.187 HB3 HIS+ 14 645 1 -0.187 HA VAL 13 661 1 -1.070 HB THR 79 668 1 -0.472 HG13 ILE 68 670 1 -0.208 HB3 SER 69 671 1 -0.236 QG2 ILE 68 680 1 -0.031 HB VAL 62 686 1 -0.050 HA ALA 33 689 1 -0.049 HA PHE 34 700 1 -0.046 HA VAL 105 706 1 -0.124 HB VAL 105 716 1 0.338 HA LYS+ 44 727 1 -0.642 HB3 GLU- 50 733 1 0.595 QG2 VAL 80 737 1 0.805 HB3 LYS+ 81 743 1 -0.191 HG2 GLU- 64 745 1 -0.069 HA GLU- 64 748 1 0.160 HG3 GLU- 64 751 1 -0.382 HA1 GLY 58 759 1 -0.031 HG3 GLU- 45 765 1 -0.384 HA1 GLY 58 767 1 -0.273 HA VAL 87 776 1 -0.375 HA1 GLY 58 778 1 0.917 HB2 LEU 43 782 1 0.314 HB3 LYS+ 44 783 1 0.248 HA LYS+ 44 788 1 -0.431 HB3 LYS+ 60 790 1 0.116 HG3 LYS+ 60 791 1 -0.753 HG2 PRO 59 800 1 0.309 HA THR 24 805 1 -0.817 HB THR 39 807 1 -0.082 HG LEU 43 808 1 1.287 HA VAL 40 814 1 -0.093 HB3 SER 27 815 1 -0.687 HA SER 27 816 1 0.075 HA ILE 48 817 1 0.423 HA ILE 48 827 1 -0.123 HB3 SER 27 831 1 -0.713 HA SER 27 841 1 -0.048 HB THR 38 854 1 -0.039 HG3 GLU- 54 855 1 0.270 HG3 ARG+ 53 856 1 -0.120 HB3 GLU- 54 859 1 -0.124 HB3 ARG+ 53 860 1 -0.037 HB THR 38 870 1 0.055 HA PRO 86 873 1 -0.306 HA VAL 87 888 1 -0.042 HB VAL 62 889 1 0.151 HG3 GLU- 64 927 1 0.530 HA ILE 48 928 1 -1.091 HG13 ILE 48 931 1 1.322 HA VAL 40 936 1 -0.163 QG2 VAL 40 941 1 -0.127 HG3 GLU- 56 942 1 0.243 HA1 GLY 58 946 1 -0.319 HA1 GLY 58 948 1 -1.084 HG13 ILE 48 952 1 0.032 QG2 ILE 48 955 1 0.412 HA ILE 48 956 1 0.759 QG2 VAL 47 960 1 0.257 HA1 GLY 58 964 1 0.264 HA1 GLY 58 979 1 0.502 HB3 ASN 15 982 1 0.543 HB3 ASN 15 988 1 -0.032 HB3 ASN 89 1005 1 -0.035 HG3 GLU- 75 1021 1 -0.066 QB ALA 91 1040 1 -0.039 HB THR 61 1043 1 -0.395 HB3 LYS+ 60 1051 1 -0.822 HA THR 79 1061 1 -0.429 HA1 GLY 58 1062 1 -0.121 HB3 ASN 57 1067 1 0.258 HA1 GLY 58 1078 1 -0.084 HA SER 69 1099 1 -0.130 HB3 GLU- 54 1107 1 0.455 HG LEU 74 1108 1 0.546 HG LEU 74 1115 1 -0.034 HG3 GLU- 54 1116 1 -0.112 HB3 GLU- 54 1117 1 -0.147 HB3 ARG+ 53 1150 1 -0.034 HA GLU- 45 1154 1 -0.044 HA LYS+ 63 1158 1 0.453 HA GLN 102 1170 1 0.072 HA ILE 48 1180 1 -1.075 HB THR 79 1183 1 -0.035 QG2 THR 46 1199 1 1.174 HB3 HIS+ 14 1218 1 0.114 HB3 GLU- 75 1220 1 0.114 HB3 GLU- 75 1222 1 0.396 HG LEU 74 1223 1 0.404 HG LEU 74 1232 1 0.526 HB3 ASN 15 162 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 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, 1164 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 4934 of 8595 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.94E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1137 upper limits added, 16/0 at lower/upper bound, average 3.64 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 1137 upper limits, 4058 assignments. - candid: caltab Distance constraints: -2.99 A: 143 12.6% 3.00-3.99 A: 706 62.1% 4.00-4.99 A: 284 25.0% 5.00-5.99 A: 4 0.4% 6.00- A: 0 0.0% All: 1137 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 397 of 8595 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.83E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 74 upper limits added, 0/0 at lower/upper bound, average 3.41 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 74 upper limits, 229 assignments. - candid: caltab Distance constraints: -2.99 A: 10 13.5% 3.00-3.99 A: 63 85.1% 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" 1134 of 3272 peaks, 3264 of 8595 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.27E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 736 upper limits added, 1/38 at lower/upper bound, average 3.97 A. - candid: write upl n15no_1028-cycle1.upl Distance constraint file "n15no_1028-cycle1.upl" written, 736 upper limits, 2842 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.7% 3.00-3.99 A: 396 53.8% 4.00-4.99 A: 275 37.4% 5.00-5.99 A: 45 6.1% 6.00- A: 0 0.0% All: 736 100.0% - candid: distance delete 2842 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 1137 upper limits, 4058 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 74 upper limits, 229 assignments. - candid: distance unique 39 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle1.upl append Distance constraint file "n15no_1028-cycle1.upl" read, 736 upper limits, 2842 assignments. - candid: distance unique 51 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 386 of 1857 distance constraints, 1788 of 6875 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 386 constraints: 2 unchanged, 384 combined, 0 deleted. - candid: distance select "*, *" 1857 of 1857 distance constraints, 8840 of 8840 assignments selected. - candid: distance multiple 482 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1375 upper limits, 7614 assignments. - candid: caltab Distance constraints: -2.99 A: 116 8.4% 3.00-3.99 A: 946 68.8% 4.00-4.99 A: 296 21.5% 5.00-5.99 A: 17 1.2% 6.00- A: 0 0.0% All: 1375 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, 1375 upper limits, 7614 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 125 s, f = 335.493. Structure annealed in 118 s, f = 285.760. Structure annealed in 119 s, f = 309.885. Structure annealed in 125 s, f = 283.739. Structure annealed in 126 s, f = 303.722. Structure annealed in 124 s, f = 352.588. Structure annealed in 130 s, f = 352.074. Structure annealed in 123 s, f = 344.854. Structure annealed in 130 s, f = 372.836. Structure annealed in 122 s, f = 390.038. Structure annealed in 128 s, f = 315.589. Structure annealed in 124 s, f = 288.933. Structure annealed in 125 s, f = 315.819. Structure annealed in 124 s, f = 327.532. Structure annealed in 126 s, f = 359.346. Structure annealed in 129 s, f = 397.715. Structure annealed in 122 s, f = 393.354. Structure annealed in 124 s, f = 443.823. Structure annealed in 127 s, f = 463.090. Structure annealed in 126 s, f = 352.744. Structure annealed in 123 s, f = 235.204. Structure annealed in 123 s, f = 473.734. Structure annealed in 122 s, f = 246.953. Structure annealed in 121 s, f = 370.468. Structure annealed in 124 s, f = 356.768. Structure annealed in 125 s, f = 370.319. Structure annealed in 132 s, f = 242.683. Structure annealed in 129 s, f = 287.922. Structure annealed in 121 s, f = 353.934. Structure annealed in 125 s, f = 348.476. Structure annealed in 128 s, f = 288.788. Structure annealed in 122 s, f = 251.784. Structure annealed in 126 s, f = 383.205. Structure annealed in 121 s, f = 448.685. Structure annealed in 122 s, f = 384.610. Structure annealed in 126 s, f = 361.672. Structure annealed in 124 s, f = 441.068. Structure annealed in 125 s, f = 420.371. Structure annealed in 125 s, f = 353.250. Structure annealed in 126 s, f = 360.180. Structure annealed in 131 s, f = 367.542. Structure annealed in 131 s, f = 440.898. Structure annealed in 125 s, f = 338.105. Structure annealed in 128 s, f = 321.712. Structure annealed in 126 s, f = 333.785. Structure annealed in 125 s, f = 383.557. Structure annealed in 128 s, f = 304.838. Structure annealed in 130 s, f = 395.308. Structure annealed in 123 s, f = 330.647. Structure annealed in 128 s, f = 284.153. Structure annealed in 126 s, f = 285.847. Structure annealed in 128 s, f = 304.237. Structure annealed in 129 s, f = 354.619. Structure annealed in 123 s, f = 319.649. Structure annealed in 128 s, f = 337.497. Structure annealed in 129 s, f = 446.281. Structure annealed in 131 s, f = 365.213. Structure annealed in 127 s, f = 314.427. Structure annealed in 126 s, f = 363.788. Structure annealed in 126 s, f = 423.070. Structure annealed in 118 s, f = 362.748. Structure annealed in 114 s, f = 289.175. Structure annealed in 117 s, f = 381.064. Structure annealed in 118 s, f = 325.991. Structure annealed in 120 s, f = 243.635. Structure annealed in 121 s, f = 323.783. Structure annealed in 122 s, f = 461.782. Structure annealed in 121 s, f = 358.199. Structure annealed in 121 s, f = 371.541. Structure annealed in 118 s, f = 281.066. Structure annealed in 124 s, f = 354.461. Structure annealed in 125 s, f = 369.153. Structure annealed in 120 s, f = 278.505. Structure annealed in 119 s, f = 430.459. Structure annealed in 120 s, f = 434.331. Structure annealed in 121 s, f = 268.265. Structure annealed in 121 s, f = 301.606. Structure annealed in 122 s, f = 376.774. Structure annealed in 121 s, f = 247.008. Structure annealed in 120 s, f = 306.960. Structure annealed in 125 s, f = 425.746. Structure annealed in 121 s, f = 342.037. Structure annealed in 122 s, f = 355.969. Structure annealed in 123 s, f = 308.070. Structure annealed in 122 s, f = 460.435. Structure annealed in 124 s, f = 321.548. Structure annealed in 128 s, f = 337.767. Structure annealed in 122 s, f = 364.285. Structure annealed in 118 s, f = 341.422. Structure annealed in 124 s, f = 314.382. Structure annealed in 125 s, f = 413.963. Structure annealed in 122 s, f = 372.691. Structure annealed in 121 s, f = 372.915. Structure annealed in 122 s, f = 293.861. Structure annealed in 127 s, f = 410.659. Structure annealed in 126 s, f = 352.929. Structure annealed in 119 s, f = 326.312. Structure annealed in 121 s, f = 409.598. Structure annealed in 117 s, f = 323.204. Structure annealed in 119 s, f = 352.330. 100 structures finished in 6145 s (61 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 1 235.20 14 186.7 2.27 152 92.7 0.68 55 932.9 60.17 2 242.68 16 194.0 2.80 157 95.2 0.87 59 936.3 41.37 3 243.64 13 191.8 2.68 188 108.9 0.68 59 997.9 39.56 4 246.95 15 179.5 2.74 168 106.8 1.08 59 1048.0 44.52 5 247.01 8 179.3 2.53 152 100.2 0.71 66 1360.7 82.03 6 251.75 12 187.8 2.56 205 116.0 0.82 63 1096.6 39.25 7 268.27 16 187.9 3.11 156 98.8 0.65 61 1089.3 49.73 8 278.50 15 200.5 2.38 202 121.9 0.72 67 1196.8 45.09 9 281.07 21 201.8 2.83 203 115.9 0.75 62 974.6 54.10 10 283.74 19 196.7 2.42 208 118.5 0.78 51 968.5 44.36 11 284.15 16 202.0 3.07 193 122.9 0.92 54 984.2 54.13 12 285.77 11 188.6 4.00 244 128.0 0.67 61 1241.0 46.09 13 285.85 20 202.1 2.94 201 116.6 0.68 67 1194.3 40.61 14 287.92 21 197.5 2.60 212 123.1 1.29 61 1143.7 39.64 15 288.79 21 193.3 3.26 219 125.5 0.89 60 1014.5 47.07 16 288.93 16 199.9 3.58 214 126.7 0.78 58 983.5 51.31 17 289.18 18 198.5 2.68 238 132.3 0.90 60 1034.1 67.81 18 293.86 13 211.5 2.75 249 141.3 0.77 64 1017.4 37.65 19 301.61 16 206.1 2.53 284 163.2 0.96 62 970.6 61.15 20 303.72 16 205.9 2.65 258 140.8 0.75 66 1106.3 67.51 Ave 274.43 16 195.6 2.82 205 119.8 0.82 61 1064.6 50.66 +/- 21.03 3 8.5 0.41 36 16.8 0.15 4 110.9 11.54 Min 235.20 8 179.3 2.27 152 92.7 0.65 51 932.9 37.65 Max 303.72 21 211.5 4.00 284 163.2 1.29 67 1360.7 82.03 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, 1375 upper limits, 7614 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 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, 1164 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 381 with multiple volume contributions : 923 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 530 with assignment : 1367 with unique assignment : 520 with multiple assignment : 847 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 : 1367 Atoms with eliminated volume contribution > 2.5: HA ASN 15 2.7 QD1 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 6.1 QG2 ILE 48 2.6 HA1 GLY 58 6.0 HG2 PRO 59 3.8 QG2 VAL 62 2.7 QD2 LEU 67 3.5 HB3 SER 69 3.0 HB3 GLU- 75 3.1 HA ASN 76 3.1 HG3 ARG+ 84 3.9 QG2 THR 96 3.2 QG1 VAL 99 3.9 HG2 PRO 112 2.9 HG3 LYS+ 113 5.2 QG2 VAL 125 4.1 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 : 30 with multiple volume contributions : 49 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 41 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 : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 240 with multiple volume contributions : 572 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 272 with assignment : 862 with unique assignment : 340 with multiple assignment : 522 with reference assignment : 651 with identical reference assignment : 250 with compatible reference assignment : 245 with incompatible reference assignment : 129 with additional reference assignment : 27 with additional assignment : 238 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HA ASN 15 7.8 HD22 ASN 15 3.1 HA ILE 19 3.0 HN SER 27 3.9 HD21 ASN 89 3.0 HN LYS+ 108 3.0 HN LYS+ 117 3.0 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 4536 of 7749 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.83E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 382 of 7749 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.46E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 2831 of 7749 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.74E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 7749 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 4312 of 7211 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1122 upper limits added, 5/8 at lower/upper bound, average 4.12 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 1122 upper limits, 3421 assignments. - candid: caltab Distance constraints: -2.99 A: 32 2.9% 3.00-3.99 A: 445 39.7% 4.00-4.99 A: 553 49.3% 5.00-5.99 A: 92 8.2% 6.00- A: 0 0.0% All: 1122 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 382 of 7211 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.87E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 74 upper limits added, 0/1 at lower/upper bound, average 4.69 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 74 upper limits, 214 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 10.8% 4.00-4.99 A: 42 56.8% 5.00-5.99 A: 24 32.4% 6.00- A: 0 0.0% All: 74 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 2517 of 7211 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.84E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 685 upper limits added, 0/50 at lower/upper bound, average 4.48 A. - candid: write upl n15no_1028-cycle2.upl Distance constraint file "n15no_1028-cycle2.upl" written, 685 upper limits, 2044 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 116 16.9% 4.00-4.99 A: 442 64.5% 5.00-5.99 A: 123 18.0% 6.00- A: 0 0.0% All: 685 100.0% - candid: distance delete 2044 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 1122 upper limits, 3421 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 74 upper limits, 214 assignments. - candid: distance unique 62 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle2.upl append Distance constraint file "n15no_1028-cycle2.upl" read, 685 upper limits, 2044 assignments. - candid: distance unique 101 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 282 of 1718 distance constraints, 1312 of 5433 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 282 constraints: 2 unchanged, 280 combined, 0 deleted. - candid: distance select "*, *" 1718 of 1718 distance constraints, 6732 of 6732 assignments selected. - candid: distance multiple 610 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1108 upper limits, 5431 assignments. - candid: caltab Distance constraints: -2.99 A: 10 0.9% 3.00-3.99 A: 391 35.3% 4.00-4.99 A: 595 53.7% 5.00-5.99 A: 111 10.0% 6.00- A: 0 0.0% All: 1108 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, 1108 upper limits, 5431 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 82 s, f = 51.7988. Structure annealed in 85 s, f = 73.3606. Structure annealed in 82 s, f = 66.2337. Structure annealed in 84 s, f = 96.7157. Structure annealed in 84 s, f = 92.1794. Structure annealed in 84 s, f = 61.6664. Structure annealed in 83 s, f = 87.5223. Structure annealed in 85 s, f = 61.2146. Structure annealed in 85 s, f = 65.9297. Structure annealed in 82 s, f = 87.3623. Structure annealed in 87 s, f = 79.2000. Structure annealed in 80 s, f = 56.8852. Structure annealed in 83 s, f = 81.5963. Structure annealed in 81 s, f = 64.2104. Structure annealed in 86 s, f = 71.1433. Structure annealed in 85 s, f = 95.2729. Structure annealed in 82 s, f = 77.3823. Structure annealed in 81 s, f = 80.2890. Structure annealed in 84 s, f = 98.9036. Structure annealed in 81 s, f = 50.7846. Structure annealed in 78 s, f = 58.1577. Structure annealed in 79 s, f = 63.8114. Structure annealed in 77 s, f = 49.6445. Structure annealed in 78 s, f = 73.0978. Structure annealed in 85 s, f = 52.5418. Structure annealed in 82 s, f = 82.8411. Structure annealed in 82 s, f = 79.5765. Structure annealed in 81 s, f = 50.7239. Structure annealed in 83 s, f = 42.8923. Structure annealed in 82 s, f = 71.5695. Structure annealed in 81 s, f = 99.7693. Structure annealed in 83 s, f = 74.1755. Structure annealed in 84 s, f = 68.1464. Structure annealed in 86 s, f = 77.6064. Structure annealed in 85 s, f = 72.3516. Structure annealed in 82 s, f = 98.3878. Structure annealed in 81 s, f = 68.5578. Structure annealed in 83 s, f = 107.308. Structure annealed in 83 s, f = 95.5444. Structure annealed in 79 s, f = 75.0656. Structure annealed in 82 s, f = 80.4468. Structure annealed in 79 s, f = 63.2782. Structure annealed in 82 s, f = 58.5853. Structure annealed in 82 s, f = 73.6595. Structure annealed in 82 s, f = 74.0452. Structure annealed in 77 s, f = 38.6078. Structure annealed in 80 s, f = 51.0872. Structure annealed in 81 s, f = 51.8581. Structure annealed in 81 s, f = 78.8320. Structure annealed in 81 s, f = 71.8557. Structure annealed in 83 s, f = 66.3978. Structure annealed in 83 s, f = 76.8935. Structure annealed in 80 s, f = 64.6647. Structure annealed in 84 s, f = 83.5547. Structure annealed in 85 s, f = 62.8014. Structure annealed in 84 s, f = 84.3120. Structure annealed in 84 s, f = 65.0425. Structure annealed in 83 s, f = 51.3563. Structure annealed in 83 s, f = 85.1701. Structure annealed in 83 s, f = 93.8095. Structure annealed in 83 s, f = 71.1850. Structure annealed in 82 s, f = 61.3698. Structure annealed in 84 s, f = 71.1466. Structure annealed in 82 s, f = 94.3640. Structure annealed in 81 s, f = 94.4972. Structure annealed in 83 s, f = 87.5447. Structure annealed in 84 s, f = 73.8589. Structure annealed in 83 s, f = 123.407. Structure annealed in 83 s, f = 56.7615. Structure annealed in 84 s, f = 84.4967. Structure annealed in 82 s, f = 83.3838. Structure annealed in 83 s, f = 59.3249. Structure annealed in 78 s, f = 46.0471. Structure annealed in 84 s, f = 93.2084. Structure annealed in 80 s, f = 103.486. Structure annealed in 85 s, f = 108.530. Structure annealed in 80 s, f = 47.5953. Structure annealed in 81 s, f = 126.757. Structure annealed in 79 s, f = 64.7894. Structure annealed in 81 s, f = 54.2770. Structure annealed in 82 s, f = 60.2973. Structure annealed in 84 s, f = 57.7296. Structure annealed in 81 s, f = 69.7057. Structure annealed in 83 s, f = 104.162. Structure annealed in 81 s, f = 53.0351. Structure annealed in 84 s, f = 69.2609. Structure annealed in 85 s, f = 43.1693. Structure annealed in 81 s, f = 101.616. Structure annealed in 81 s, f = 53.1965. Structure annealed in 81 s, f = 70.8896. Structure annealed in 82 s, f = 66.0748. Structure annealed in 82 s, f = 71.7901. Structure annealed in 84 s, f = 129.313. Structure annealed in 84 s, f = 72.5831. Structure annealed in 84 s, f = 63.2767. Structure annealed in 81 s, f = 53.1792. Structure annealed in 83 s, f = 71.4330. Structure annealed in 83 s, f = 70.9117. Structure annealed in 80 s, f = 86.5078. Structure annealed in 80 s, f = 76.9162. 100 structures finished in 4030 s (40 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 38.61 4 45.2 2.12 26 24.8 0.79 24 355.0 21.42 2 42.89 4 49.0 1.97 32 31.6 0.64 34 429.6 23.38 3 43.17 6 46.5 1.76 19 25.6 0.49 33 515.1 31.98 4 46.05 5 53.0 1.70 32 30.9 0.55 28 433.8 29.01 5 47.60 3 53.8 2.32 36 38.1 0.39 38 490.9 37.03 6 49.64 4 51.1 2.35 37 34.9 0.58 40 548.4 26.56 7 50.72 4 58.9 1.90 37 40.3 0.46 30 437.2 26.14 8 50.78 7 52.4 2.33 29 31.1 0.61 29 415.0 39.70 9 51.09 9 51.9 1.75 35 34.7 0.52 32 458.9 30.04 10 51.36 9 53.6 1.62 37 35.1 0.68 32 462.2 31.07 11 51.80 10 57.0 2.29 37 35.1 0.61 33 427.8 26.47 12 51.86 5 57.2 2.22 36 34.6 0.44 37 509.7 26.15 13 52.54 5 55.6 1.96 38 39.5 0.75 46 570.2 28.97 14 52.93 10 56.9 2.19 36 37.0 0.55 37 453.4 25.52 15 53.18 11 57.4 1.93 32 38.7 0.55 28 385.0 24.81 16 53.20 8 52.2 2.28 41 38.6 0.80 29 409.6 25.59 17 54.28 6 60.1 1.99 42 40.6 0.60 38 495.0 34.44 18 56.76 6 54.8 1.80 49 39.4 0.46 42 620.2 35.79 19 56.89 9 61.6 1.73 45 39.7 0.53 33 466.4 28.78 20 57.73 7 65.9 1.95 44 43.7 0.56 36 462.4 23.71 Ave 50.65 7 54.7 2.01 36 35.7 0.58 34 467.3 28.83 +/- 4.78 2 4.9 0.23 7 4.8 0.11 5 61.9 4.77 Min 38.61 3 45.2 1.62 19 24.8 0.39 24 355.0 21.42 Max 57.73 11 65.9 2.35 49 43.7 0.80 46 620.2 39.70 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, 1108 upper limits, 5431 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 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, 1164 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 687 with multiple volume contributions : 617 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 545 with assignment : 1352 with unique assignment : 814 with multiple assignment : 538 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 : 1352 Atoms with eliminated volume contribution > 2.5: HB2 PHE 21 2.5 QD1 LEU 23 3.1 QB ALA 33 4.0 HB3 PRO 35 5.9 QG2 VAL 40 2.7 QG2 VAL 47 3.0 HB3 SER 49 3.0 HA1 GLY 58 5.5 HG2 PRO 59 4.0 HD3 LYS+ 60 3.8 QD2 LEU 67 3.0 QD1 ILE 68 3.1 HB2 GLU- 75 2.7 HG3 ARG+ 84 3.0 QG2 VAL 87 2.6 QD2 LEU 90 3.0 QB ALA 91 2.7 QG2 THR 96 4.7 QG1 VAL 99 4.0 QG2 ILE 100 3.2 HG3 LYS+ 113 5.7 HE3 LYS+ 113 2.7 HA CYS 123 2.6 QG2 VAL 125 4.0 HB3 MET 126 3.2 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 : 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 : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 461 with multiple volume contributions : 351 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 298 with assignment : 836 with unique assignment : 553 with multiple assignment : 283 with reference assignment : 651 with identical reference assignment : 365 with compatible reference assignment : 114 with incompatible reference assignment : 135 with additional reference assignment : 37 with additional assignment : 222 Atoms with eliminated volume contribution > 2.5: HN ALA 11 5.0 HN HIS+ 14 6.0 HA ASN 15 6.6 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 3.2 HN SER 27 6.0 HN GLU- 45 3.0 HN LYS+ 108 3.0 HN LYS+ 110 3.0 HN GLY 114 3.0 HN LYS+ 117 7.4 HN VAL 122 3.3 QG2 VAL 125 4.0 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2888 of 4792 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.38E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 291 of 4792 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.50E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1613 of 4792 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.49E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4792 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2714 of 4536 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.76E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1088 upper limits added, 9/4 at lower/upper bound, average 3.94 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 1088 upper limits, 1789 assignments. - candid: caltab Distance constraints: -2.99 A: 57 5.2% 3.00-3.99 A: 518 47.6% 4.00-4.99 A: 476 43.8% 5.00-5.99 A: 37 3.4% 6.00- A: 0 0.0% All: 1088 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 291 of 4536 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.43E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 4.49 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 70 upper limits, 119 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 11 15.7% 4.00-4.99 A: 46 65.7% 5.00-5.99 A: 13 18.6% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1531 of 4536 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 666 upper limits added, 0/50 at lower/upper bound, average 4.47 A. - candid: write upl n15no_1028-cycle3.upl Distance constraint file "n15no_1028-cycle3.upl" written, 666 upper limits, 1039 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 121 18.2% 4.00-4.99 A: 425 63.8% 5.00-5.99 A: 115 17.3% 6.00- A: 0 0.0% All: 666 100.0% - candid: distance delete 1039 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 1088 upper limits, 1789 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 70 upper limits, 119 assignments. - candid: distance unique 120 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle3.upl append Distance constraint file "n15no_1028-cycle3.upl" read, 666 upper limits, 1039 assignments. - candid: distance unique 198 duplicate distance constraints deleted. - candid: distance multiple 506 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1000 upper limits, 1884 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.1% 3.00-3.99 A: 333 33.3% 4.00-4.99 A: 542 54.2% 5.00-5.99 A: 104 10.4% 6.00- A: 0 0.0% All: 1000 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, 1000 upper limits, 1884 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 57 s, f = 88.3802. Structure annealed in 53 s, f = 94.0305. Structure annealed in 52 s, f = 57.9146. Structure annealed in 53 s, f = 128.839. Structure annealed in 52 s, f = 76.7758. Structure annealed in 56 s, f = 57.4558. Structure annealed in 54 s, f = 96.8375. Structure annealed in 54 s, f = 65.2996. Structure annealed in 56 s, f = 117.847. Structure annealed in 52 s, f = 68.3299. Structure annealed in 53 s, f = 107.422. Structure annealed in 52 s, f = 107.610. Structure annealed in 56 s, f = 87.6902. Structure annealed in 52 s, f = 66.3042. Structure annealed in 53 s, f = 53.1364. Structure annealed in 53 s, f = 69.7975. Structure annealed in 53 s, f = 119.801. Structure annealed in 53 s, f = 65.1287. Structure annealed in 54 s, f = 98.8821. Structure annealed in 54 s, f = 159.205. Structure annealed in 53 s, f = 93.3455. Structure annealed in 54 s, f = 67.6167. Structure annealed in 53 s, f = 76.2649. Structure annealed in 54 s, f = 146.692. Structure annealed in 54 s, f = 201.737. Structure annealed in 53 s, f = 61.5575. Structure annealed in 54 s, f = 66.4275. Structure annealed in 53 s, f = 96.6821. Structure annealed in 54 s, f = 67.3016. Structure annealed in 55 s, f = 102.827. Structure annealed in 54 s, f = 116.627. Structure annealed in 55 s, f = 123.112. Structure annealed in 54 s, f = 81.2334. Structure annealed in 56 s, f = 125.667. Structure annealed in 53 s, f = 60.4118. Structure annealed in 54 s, f = 136.383. Structure annealed in 54 s, f = 64.5571. Structure annealed in 53 s, f = 72.6865. Structure annealed in 55 s, f = 69.0243. Structure annealed in 55 s, f = 130.310. Structure annealed in 54 s, f = 103.809. Structure annealed in 52 s, f = 135.938. Structure annealed in 53 s, f = 83.2162. Structure annealed in 52 s, f = 59.4249. Structure annealed in 52 s, f = 76.4730. Structure annealed in 52 s, f = 82.5994. Structure annealed in 53 s, f = 84.9883. Structure annealed in 54 s, f = 71.2570. Structure annealed in 54 s, f = 138.267. Structure annealed in 53 s, f = 91.8946. Structure annealed in 54 s, f = 71.7340. Structure annealed in 52 s, f = 89.2398. Structure annealed in 54 s, f = 109.274. Structure annealed in 55 s, f = 100.331. Structure annealed in 52 s, f = 87.4471. Structure annealed in 53 s, f = 82.4336. Structure annealed in 53 s, f = 54.1609. Structure annealed in 54 s, f = 73.7519. Structure annealed in 52 s, f = 61.7968. Structure annealed in 52 s, f = 203.133. Structure annealed in 52 s, f = 70.8646. Structure annealed in 54 s, f = 122.173. Structure annealed in 55 s, f = 98.4340. Structure annealed in 51 s, f = 91.5179. Structure annealed in 55 s, f = 98.3170. Structure annealed in 55 s, f = 75.7055. Structure annealed in 55 s, f = 82.4507. Structure annealed in 53 s, f = 94.9561. Structure annealed in 54 s, f = 119.772. Structure annealed in 53 s, f = 144.592. Structure annealed in 54 s, f = 62.7915. Structure annealed in 53 s, f = 66.8604. Structure annealed in 55 s, f = 69.5828. Structure annealed in 53 s, f = 61.5742. Structure annealed in 53 s, f = 70.0736. Structure annealed in 53 s, f = 141.989. Structure annealed in 54 s, f = 81.3397. Structure annealed in 55 s, f = 124.776. Structure annealed in 56 s, f = 118.294. Structure annealed in 54 s, f = 116.457. Structure annealed in 54 s, f = 73.8861. Structure annealed in 57 s, f = 122.572. Structure annealed in 53 s, f = 60.9852. Structure annealed in 55 s, f = 65.2428. Structure annealed in 53 s, f = 125.102. Structure annealed in 53 s, f = 106.545. Structure annealed in 53 s, f = 109.513. Structure annealed in 55 s, f = 148.590. Structure annealed in 56 s, f = 163.905. Structure annealed in 55 s, f = 86.2908. Structure annealed in 55 s, f = 60.9866. Structure annealed in 53 s, f = 72.2040. Structure annealed in 54 s, f = 89.6684. Structure annealed in 53 s, f = 73.4109. Structure annealed in 53 s, f = 67.0530. Structure annealed in 56 s, f = 165.576. Structure annealed in 54 s, f = 71.4251. Structure annealed in 53 s, f = 77.0085. Structure annealed in 52 s, f = 118.045. Structure annealed in 52 s, f = 92.4352. 100 structures finished in 2647 s (26 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 53.14 25 60.8 1.38 36 36.5 0.55 35 442.1 32.30 2 54.16 26 59.2 1.39 38 35.6 0.75 35 469.6 46.79 3 57.46 24 66.5 1.38 48 42.6 0.53 35 482.8 23.91 4 57.91 30 66.8 1.24 37 38.2 0.59 28 421.6 38.89 5 59.42 27 64.5 1.93 42 40.4 0.60 38 491.7 20.34 6 60.41 34 66.3 1.20 44 42.9 0.68 31 427.9 26.30 7 60.99 29 63.9 1.40 59 45.4 0.69 34 467.2 28.15 8 60.99 34 68.0 1.50 40 38.1 0.58 37 496.5 24.36 9 61.56 27 65.6 1.51 53 45.3 0.59 39 518.9 23.50 10 61.57 30 63.2 1.61 42 41.1 0.60 40 562.2 32.36 11 61.80 32 66.7 1.25 49 43.9 0.71 37 454.3 29.09 12 62.79 31 72.5 1.28 46 43.7 0.72 36 483.7 35.38 13 64.56 31 69.9 2.13 50 43.2 0.59 31 443.5 27.27 14 65.13 32 68.7 1.64 44 42.7 0.57 38 531.2 31.95 15 65.24 35 68.5 1.50 40 41.8 0.44 36 485.4 56.06 16 65.30 35 69.3 1.48 51 45.0 0.57 31 428.6 32.96 17 66.30 40 68.4 1.91 48 40.5 0.71 31 449.6 31.44 18 66.43 35 74.2 1.39 53 45.7 0.51 35 507.9 40.26 19 66.86 38 70.0 1.25 50 42.3 0.55 41 564.8 33.16 20 67.05 39 70.4 2.29 53 45.8 0.66 43 513.0 27.18 Ave 61.95 32 67.2 1.53 46 42.0 0.61 36 482.1 32.08 +/- 3.97 4 3.6 0.30 6 3.0 0.08 4 41.1 8.25 Min 53.14 24 59.2 1.20 36 35.6 0.44 28 421.6 20.34 Max 67.05 40 74.2 2.29 59 45.8 0.75 43 564.8 56.06 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, 1000 upper limits, 1884 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 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, 1164 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 742 with multiple volume contributions : 562 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 542 with assignment : 1355 with unique assignment : 855 with multiple assignment : 500 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 : 1355 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.5 QD1 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 6.0 QG2 VAL 40 3.4 HD3 ARG+ 53 2.5 HA1 GLY 58 4.0 HG2 PRO 59 2.8 HE3 LYS+ 60 2.6 HB3 LYS+ 63 2.6 QD1 LEU 67 3.0 QD2 LEU 67 3.0 QD1 ILE 68 3.0 HG3 ARG+ 84 3.0 QD2 LEU 90 3.0 QB ALA 91 2.9 QG2 THR 96 5.5 HG3 LYS+ 113 6.0 HA CYS 123 3.1 QG2 VAL 125 5.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 51 with multiple volume contributions : 28 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 62 with multiple assignment : 25 with reference assignment : 27 with identical reference assignment : 25 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 473 with multiple volume contributions : 339 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 304 with assignment : 830 with unique assignment : 557 with multiple assignment : 273 with reference assignment : 651 with identical reference assignment : 357 with compatible reference assignment : 122 with incompatible reference assignment : 132 with additional reference assignment : 40 with additional assignment : 219 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN HIS+ 14 5.0 HA ASN 15 6.7 HN GLU- 18 2.5 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 3.4 HN SER 27 6.0 HN GLU- 45 3.1 HN LYS+ 55 3.0 HA1 GLY 58 3.2 HD21 ASN 89 3.0 HN LYS+ 108 3.0 HN LYS+ 110 3.0 HN GLY 114 3.0 HN LYS+ 117 7.0 HN VAL 122 3.5 QG2 VAL 125 4.3 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2702 of 4515 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.59E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 280 of 4515 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.72E+06 set for 2131 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1533 of 4515 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4515 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2548 of 4300 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.81E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1055 upper limits added, 14/0 at lower/upper bound, average 3.61 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 1055 upper limits, 1590 assignments. - candid: caltab Distance constraints: -2.99 A: 143 13.6% 3.00-3.99 A: 660 62.6% 4.00-4.99 A: 248 23.5% 5.00-5.99 A: 4 0.4% 6.00- A: 0 0.0% All: 1055 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 281 of 4300 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.35E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/0 at lower/upper bound, average 4.02 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 70 upper limits, 109 assignments. - candid: caltab Distance constraints: -2.99 A: 2 2.9% 3.00-3.99 A: 29 41.4% 4.00-4.99 A: 39 55.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1471 of 4300 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 651 upper limits added, 0/42 at lower/upper bound, average 4.31 A. - candid: write upl n15no_1028-cycle4.upl Distance constraint file "n15no_1028-cycle4.upl" written, 651 upper limits, 964 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 181 27.8% 4.00-4.99 A: 387 59.4% 5.00-5.99 A: 77 11.8% 6.00- A: 0 0.0% All: 651 100.0% - candid: distance delete 964 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 1055 upper limits, 1590 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 70 upper limits, 109 assignments. - candid: distance unique 134 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle4.upl append Distance constraint file "n15no_1028-cycle4.upl" read, 651 upper limits, 964 assignments. - candid: distance unique 199 duplicate distance constraints deleted. - candid: distance multiple 440 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1003 upper limits, 1647 assignments. - candid: caltab Distance constraints: -2.99 A: 58 5.8% 3.00-3.99 A: 497 49.6% 4.00-4.99 A: 405 40.4% 5.00-5.99 A: 43 4.3% 6.00- A: 0 0.0% All: 1003 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, 1003 upper limits, 1647 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 = 73.1606. Structure annealed in 52 s, f = 41.7062. Structure annealed in 50 s, f = 40.9916. Structure annealed in 51 s, f = 92.3024. Structure annealed in 50 s, f = 35.8206. Structure annealed in 51 s, f = 51.1836. Structure annealed in 50 s, f = 57.2197. Structure annealed in 50 s, f = 58.4328. Structure annealed in 52 s, f = 100.223. Structure annealed in 51 s, f = 85.6799. Structure annealed in 50 s, f = 40.3586. Structure annealed in 51 s, f = 42.3737. Structure annealed in 52 s, f = 69.0032. Structure annealed in 49 s, f = 49.1880. Structure annealed in 52 s, f = 184.386. Structure annealed in 51 s, f = 76.1456. Structure annealed in 48 s, f = 70.1165. Structure annealed in 50 s, f = 87.6676. Structure annealed in 49 s, f = 67.5205. Structure annealed in 50 s, f = 51.1303. Structure annealed in 49 s, f = 45.2819. Structure annealed in 52 s, f = 121.757. Structure annealed in 49 s, f = 55.7865. Structure annealed in 50 s, f = 52.5545. Structure annealed in 51 s, f = 64.7143. Structure annealed in 50 s, f = 48.4041. Structure annealed in 52 s, f = 57.3614. Structure annealed in 52 s, f = 91.9434. Structure annealed in 49 s, f = 62.3292. Structure annealed in 51 s, f = 49.2572. Structure annealed in 51 s, f = 44.2705. Structure annealed in 50 s, f = 55.0791. Structure annealed in 49 s, f = 60.2879. Structure annealed in 52 s, f = 59.0744. Structure annealed in 53 s, f = 153.394. Structure annealed in 51 s, f = 36.3388. Structure annealed in 52 s, f = 102.052. Structure annealed in 49 s, f = 63.1412. Structure annealed in 51 s, f = 49.1850. Structure annealed in 51 s, f = 64.5733. Structure annealed in 50 s, f = 55.9866. Structure annealed in 52 s, f = 52.9607. Structure annealed in 51 s, f = 40.1467. Structure annealed in 50 s, f = 62.6372. Structure annealed in 49 s, f = 121.839. Structure annealed in 51 s, f = 33.7908. Structure annealed in 52 s, f = 64.4061. Structure annealed in 52 s, f = 57.4288. Structure annealed in 50 s, f = 45.9690. Structure annealed in 48 s, f = 41.6320. Structure annealed in 50 s, f = 54.2462. Structure annealed in 50 s, f = 41.1938. Structure annealed in 52 s, f = 39.4163. Structure annealed in 49 s, f = 44.0796. Structure annealed in 47 s, f = 41.5300. Structure annealed in 51 s, f = 53.2347. Structure annealed in 49 s, f = 79.4685. Structure annealed in 50 s, f = 99.8213. Structure annealed in 51 s, f = 53.5336. Structure annealed in 51 s, f = 35.5872. Structure annealed in 50 s, f = 51.1927. Structure annealed in 49 s, f = 58.2009. Structure annealed in 50 s, f = 45.2159. Structure annealed in 53 s, f = 165.391. Structure annealed in 51 s, f = 53.6960. Structure annealed in 52 s, f = 78.5194. Structure annealed in 50 s, f = 49.7881. Structure annealed in 52 s, f = 40.5670. Structure annealed in 53 s, f = 79.8456. Structure annealed in 51 s, f = 56.1205. Structure annealed in 50 s, f = 36.0159. Structure annealed in 51 s, f = 53.5297. Structure annealed in 51 s, f = 63.7156. Structure annealed in 51 s, f = 149.827. Structure annealed in 51 s, f = 65.9565. Structure annealed in 52 s, f = 40.5987. Structure annealed in 52 s, f = 65.3618. Structure annealed in 50 s, f = 78.0626. Structure annealed in 50 s, f = 88.7082. Structure annealed in 52 s, f = 133.277. Structure annealed in 51 s, f = 76.8222. Structure annealed in 52 s, f = 63.2499. Structure annealed in 50 s, f = 94.3259. Structure annealed in 51 s, f = 38.8918. Structure annealed in 50 s, f = 66.3085. Structure annealed in 50 s, f = 85.4890. Structure annealed in 49 s, f = 43.0461. Structure annealed in 50 s, f = 59.9505. Structure annealed in 52 s, f = 40.8850. Structure annealed in 53 s, f = 78.5055. Structure annealed in 51 s, f = 63.9490. Structure annealed in 50 s, f = 47.8825. Structure annealed in 49 s, f = 44.1016. Structure annealed in 50 s, f = 43.9721. Structure annealed in 51 s, f = 66.3990. Structure annealed in 51 s, f = 44.2786. Structure annealed in 49 s, f = 49.7599. Structure annealed in 49 s, f = 43.2845. Structure annealed in 50 s, f = 65.2603. Structure annealed in 48 s, f = 60.9570. 100 structures finished in 2466 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 33.79 61 49.3 1.12 26 29.0 0.39 19 305.2 29.83 2 35.59 62 51.7 1.08 24 29.1 0.57 19 311.3 31.04 3 35.82 70 53.8 1.14 23 28.6 0.57 23 330.4 20.22 4 36.02 73 55.1 1.20 25 29.3 0.61 23 307.7 20.32 5 36.34 74 53.5 1.15 23 31.0 0.60 27 310.4 18.38 6 38.89 74 53.3 1.06 34 33.0 0.62 31 363.4 21.51 7 39.42 76 56.0 1.02 32 31.8 0.50 22 281.0 24.22 8 40.15 76 55.8 0.96 34 30.6 0.49 30 385.8 20.82 9 40.36 70 56.5 1.34 32 33.6 0.43 24 320.0 19.11 10 40.57 76 54.9 1.20 33 33.5 0.83 26 375.1 24.72 11 40.60 68 56.5 1.35 31 30.9 0.52 23 338.6 27.31 12 40.89 77 61.5 1.14 32 31.5 0.50 18 280.2 13.90 13 40.99 71 56.1 1.40 30 30.0 0.58 21 279.2 13.78 14 41.19 64 55.3 1.48 35 33.5 0.45 19 287.1 24.95 15 41.53 76 56.0 1.21 29 33.9 0.68 26 343.8 19.50 16 41.63 80 56.0 1.42 23 29.7 0.49 23 379.2 35.24 17 41.71 85 60.2 1.24 32 33.4 0.62 30 366.2 24.51 18 42.37 75 57.0 1.19 32 30.5 0.52 32 418.3 30.85 19 43.05 71 51.6 1.22 25 28.2 0.49 31 462.0 53.78 20 43.28 70 55.6 1.00 33 31.6 0.78 24 360.9 29.29 Ave 39.71 72 55.3 1.20 29 31.1 0.56 25 340.3 25.16 +/- 2.67 6 2.7 0.14 4 1.8 0.11 4 47.7 8.61 Min 33.79 61 49.3 0.96 23 28.2 0.39 18 279.2 13.78 Max 43.28 85 61.5 1.48 35 33.9 0.83 32 462.0 53.78 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, 1003 upper limits, 1647 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 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, 1164 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 854 with multiple volume contributions : 450 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 545 with assignment : 1352 with unique assignment : 950 with multiple assignment : 402 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 : 1352 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.5 QD1 LEU 17 3.6 QD1 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 5.4 HD3 ARG+ 53 2.5 HA1 GLY 58 4.2 HD3 LYS+ 60 3.0 QD1 LEU 67 3.0 QD2 LEU 67 3.5 QD1 ILE 68 2.6 HB2 GLU- 75 2.6 QG2 VAL 87 2.5 QD2 LEU 90 3.0 QB ALA 91 2.8 QG2 THR 96 5.3 QG1 VAL 99 3.0 HG3 LYS+ 113 6.2 QG2 VAL 125 4.3 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 : 56 with multiple volume contributions : 23 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 67 with multiple assignment : 20 with reference assignment : 27 with identical reference assignment : 25 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 536 with multiple volume contributions : 276 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 316 with assignment : 818 with unique assignment : 603 with multiple assignment : 215 with reference assignment : 651 with identical reference assignment : 382 with compatible reference assignment : 95 with incompatible reference assignment : 129 with additional reference assignment : 45 with additional assignment : 212 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN HIS+ 14 6.0 HA ASN 15 6.3 HN GLU- 18 2.6 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 4.7 HN SER 27 5.9 HN GLU- 45 3.1 HA1 GLY 58 3.4 HD21 ASN 89 2.9 HN LYS+ 110 3.0 HN LYS+ 113 3.0 HN GLY 114 3.0 HN LYS+ 117 7.9 HN ASN 119 3.2 HN VAL 122 3.5 QG2 VAL 125 4.0 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2503 of 4195 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.60E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 266 of 4195 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1426 of 4195 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.60E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4195 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2421 of 4069 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.36E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1047 upper limits added, 16/0 at lower/upper bound, average 3.57 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 1047 upper limits, 1455 assignments. - candid: caltab Distance constraints: -2.99 A: 162 15.5% 3.00-3.99 A: 655 62.6% 4.00-4.99 A: 227 21.7% 5.00-5.99 A: 3 0.3% 6.00- A: 0 0.0% All: 1047 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 267 of 4069 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.56E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 68 upper limits added, 0/0 at lower/upper bound, average 4.11 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 68 upper limits, 93 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 25 36.8% 4.00-4.99 A: 43 63.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 68 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1381 of 4069 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.92E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 643 upper limits added, 0/52 at lower/upper bound, average 4.51 A. - candid: write upl n15no_1028-cycle5.upl Distance constraint file "n15no_1028-cycle5.upl" written, 643 upper limits, 866 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.6% 3.00-3.99 A: 99 15.4% 4.00-4.99 A: 408 63.5% 5.00-5.99 A: 132 20.5% 6.00- A: 0 0.0% All: 643 100.0% - candid: distance delete 866 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 1047 upper limits, 1455 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 68 upper limits, 93 assignments. - candid: distance unique 139 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle5.upl append Distance constraint file "n15no_1028-cycle5.upl" read, 643 upper limits, 866 assignments. - candid: distance unique 219 duplicate distance constraints deleted. - candid: distance multiple 453 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 947 upper limits, 1396 assignments. - candid: caltab Distance constraints: -2.99 A: 68 7.2% 3.00-3.99 A: 432 45.6% 4.00-4.99 A: 371 39.2% 5.00-5.99 A: 76 8.0% 6.00- A: 0 0.0% All: 947 100.0% - 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, 947 upper limits, 1396 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 = 14.5902. Structure annealed in 47 s, f = 18.0938. Structure annealed in 49 s, f = 125.984. Structure annealed in 47 s, f = 17.4254. Structure annealed in 50 s, f = 14.8869. Structure annealed in 47 s, f = 33.5344. Structure annealed in 49 s, f = 42.1312. Structure annealed in 46 s, f = 42.5554. Structure annealed in 47 s, f = 17.0630. Structure annealed in 48 s, f = 17.2617. Structure annealed in 48 s, f = 54.3947. Structure annealed in 48 s, f = 17.8073. Structure annealed in 49 s, f = 17.4300. Structure annealed in 47 s, f = 41.6719. Structure annealed in 48 s, f = 19.0601. Structure annealed in 49 s, f = 17.5398. Structure annealed in 48 s, f = 53.6543. Structure annealed in 46 s, f = 19.4823. Structure annealed in 46 s, f = 19.5707. Structure annealed in 47 s, f = 23.8035. Structure annealed in 47 s, f = 20.3812. Structure annealed in 50 s, f = 20.3894. Structure annealed in 48 s, f = 23.9370. Structure annealed in 47 s, f = 21.9923. Structure annealed in 48 s, f = 14.2970. Structure annealed in 47 s, f = 20.8732. Structure annealed in 47 s, f = 15.0529. Structure annealed in 49 s, f = 21.8652. Structure annealed in 49 s, f = 16.2978. Structure annealed in 48 s, f = 18.4063. Structure annealed in 47 s, f = 17.7559. Structure annealed in 48 s, f = 19.0957. Structure annealed in 48 s, f = 16.2447. Structure annealed in 47 s, f = 28.0350. Structure annealed in 49 s, f = 33.7998. Structure annealed in 48 s, f = 23.8212. Structure annealed in 47 s, f = 25.4604. Structure annealed in 46 s, f = 14.5117. Structure annealed in 47 s, f = 50.2253. Structure annealed in 48 s, f = 45.4872. Structure annealed in 47 s, f = 17.0824. Structure annealed in 47 s, f = 23.1481. Structure annealed in 48 s, f = 18.7240. Structure annealed in 49 s, f = 52.4908. Structure annealed in 47 s, f = 14.8764. Structure annealed in 48 s, f = 18.4032. Structure annealed in 48 s, f = 20.1397. Structure annealed in 48 s, f = 20.8522. Structure annealed in 48 s, f = 18.9729. Structure annealed in 47 s, f = 17.2886. Structure annealed in 47 s, f = 21.7927. Structure annealed in 46 s, f = 40.7299. Structure annealed in 47 s, f = 17.0271. Structure annealed in 47 s, f = 16.3151. Structure annealed in 49 s, f = 21.5959. Structure annealed in 49 s, f = 16.2250. Structure annealed in 48 s, f = 19.9027. Structure annealed in 47 s, f = 17.0806. Structure annealed in 48 s, f = 19.4170. Structure annealed in 47 s, f = 20.4950. Structure annealed in 49 s, f = 121.856. Structure annealed in 48 s, f = 55.7598. Structure annealed in 49 s, f = 106.528. Structure annealed in 47 s, f = 18.7320. Structure annealed in 47 s, f = 19.4741. Structure annealed in 47 s, f = 17.8552. Structure annealed in 47 s, f = 18.9033. Structure annealed in 46 s, f = 24.3941. Structure annealed in 46 s, f = 19.5530. Structure annealed in 45 s, f = 27.2706. Structure annealed in 46 s, f = 19.9846. Structure annealed in 47 s, f = 17.6167. Structure annealed in 47 s, f = 198.896. Structure annealed in 46 s, f = 17.7019. Structure annealed in 46 s, f = 15.6517. Structure annealed in 47 s, f = 124.455. Structure annealed in 46 s, f = 20.6875. Structure annealed in 45 s, f = 18.2569. Structure annealed in 48 s, f = 151.045. Structure annealed in 46 s, f = 19.6505. Structure annealed in 45 s, f = 18.2364. Structure annealed in 45 s, f = 20.1859. Structure annealed in 47 s, f = 14.5938. Structure annealed in 47 s, f = 15.2810. Structure annealed in 46 s, f = 37.2804. Structure annealed in 45 s, f = 17.8365. Structure annealed in 46 s, f = 100.205. Structure annealed in 46 s, f = 21.9663. Structure annealed in 45 s, f = 17.8028. Structure annealed in 45 s, f = 16.7442. Structure annealed in 45 s, f = 20.6922. Structure annealed in 45 s, f = 19.7388. Structure annealed in 45 s, f = 25.2741. Structure annealed in 46 s, f = 44.9086. Structure annealed in 45 s, f = 27.9699. Structure annealed in 44 s, f = 19.9269. Structure annealed in 45 s, f = 17.7773. Structure annealed in 46 s, f = 22.2785. Structure annealed in 45 s, f = 33.6335. Structure annealed in 46 s, f = 185.206. 100 structures finished in 1974 s (19 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.30 110 31.4 0.89 5 15.5 0.70 8 169.4 7.74 2 14.51 104 31.4 1.00 5 14.8 0.46 6 148.8 7.00 3 14.59 101 30.8 0.77 7 15.4 0.35 10 197.9 15.37 4 14.59 108 31.3 1.09 8 15.2 0.41 11 168.5 8.41 5 14.88 110 33.6 0.79 11 16.4 0.34 9 177.9 8.51 6 14.89 106 32.0 0.78 11 16.2 0.40 10 144.3 8.85 7 15.05 106 32.6 0.67 10 14.5 0.57 9 175.6 11.32 8 15.28 106 33.3 0.78 8 16.2 0.34 8 163.7 13.81 9 15.65 116 33.9 0.81 12 17.1 0.52 8 159.7 9.44 10 16.23 122 36.1 0.69 8 16.6 0.44 10 167.1 9.11 11 16.24 113 34.0 0.87 12 17.3 0.45 9 173.8 18.39 12 16.30 110 33.8 0.77 6 16.3 0.40 12 191.8 15.63 13 16.27 118 34.7 0.72 9 16.0 0.47 10 154.1 7.43 14 16.74 105 32.8 1.02 13 16.4 0.42 5 151.7 17.09 15 17.03 110 33.6 0.94 12 17.9 0.64 10 162.6 9.49 16 17.06 121 34.7 0.99 11 17.5 0.51 6 124.7 8.44 17 17.08 118 34.6 0.69 13 18.9 0.42 15 176.5 14.07 18 17.08 100 32.6 0.87 10 18.2 0.46 12 191.1 11.69 19 17.26 115 34.7 0.91 10 15.1 0.54 15 212.5 13.05 20 17.29 110 32.6 1.05 14 19.6 0.52 9 164.5 13.00 Ave 15.92 110 33.2 0.86 10 16.5 0.47 10 168.8 11.39 +/- 1.04 6 1.4 0.12 3 1.3 0.09 3 19.5 3.37 Min 14.30 100 30.8 0.67 5 14.5 0.34 5 124.7 7.00 Max 17.29 122 36.1 1.09 14 19.6 0.70 15 212.5 18.39 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, 947 upper limits, 1396 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 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, 1164 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 951 with multiple volume contributions : 353 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 552 with assignment : 1345 with unique assignment : 1022 with multiple assignment : 323 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 : 1345 Atoms with eliminated volume contribution > 2.5: HB2 GLU- 10 2.9 HA ASN 15 6.2 QD1 LEU 17 3.6 HB2 PHE 21 2.6 QD1 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 5.3 HD3 ARG+ 53 2.5 HA1 GLY 58 3.1 HD3 LYS+ 60 4.6 HB3 LYS+ 63 2.9 QD1 LEU 67 3.0 QD2 LEU 67 3.6 HB2 GLU- 75 2.9 HG3 ARG+ 84 2.9 QG2 VAL 87 3.5 QB ALA 91 2.8 HB THR 95 2.8 QG2 THR 96 5.3 QG1 VAL 99 3.9 QG2 ILE 100 2.9 HG3 LYS+ 113 7.5 HA CYS 123 2.6 QG2 VAL 125 4.4 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 62 with multiple volume contributions : 17 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 72 with multiple assignment : 15 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 593 with multiple volume contributions : 219 eliminated by violation filter : 0 Peaks: selected : 1134 without assignment : 309 with assignment : 825 with unique assignment : 647 with multiple assignment : 178 with reference assignment : 651 with identical reference assignment : 399 with compatible reference assignment : 74 with incompatible reference assignment : 137 with additional reference assignment : 41 with additional assignment : 215 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN HIS+ 14 5.0 HA ASN 15 6.6 HA GLN 16 2.5 HA ILE 19 3.0 HN LYS+ 20 2.9 HA LEU 23 5.5 HN SER 27 4.8 HN GLU- 45 3.0 HN LYS+ 108 2.9 HN LYS+ 110 2.9 HN LYS+ 113 3.2 HN GLY 114 2.9 HN LYS+ 117 7.8 HN ASN 119 3.0 HN VAL 122 3.5 QG2 VAL 125 4.4 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2368 of 3999 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.01E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 258 of 3999 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.08E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1373 of 3999 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.18E+08 set for 2131 atoms. - candid: peaks unassign ** Assignment of 3999 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 2336 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.73E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1067 upper limits added, 9/2 at lower/upper bound, average 3.88 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 1067 upper limits, 1390 assignments. - candid: caltab Distance constraints: -2.99 A: 66 6.2% 3.00-3.99 A: 537 50.3% 4.00-4.99 A: 443 41.5% 5.00-5.99 A: 21 2.0% 6.00- A: 0 0.0% All: 1067 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 258 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.91E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 70 upper limits added, 0/1 at lower/upper bound, average 4.70 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 70 upper limits, 86 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.4% 4.00-4.99 A: 39 55.7% 5.00-5.99 A: 23 32.9% 6.00- A: 0 0.0% All: 70 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1345 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.70E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 651 upper limits added, 0/149 at lower/upper bound, average 4.94 A. - candid: write upl n15no_1028-cycle6.upl Distance constraint file "n15no_1028-cycle6.upl" written, 651 upper limits, 838 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 28 4.3% 4.00-4.99 A: 286 43.9% 5.00-5.99 A: 337 51.8% 6.00- A: 0 0.0% All: 651 100.0% - candid: distance delete 838 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 1067 upper limits, 1390 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 70 upper limits, 86 assignments. - candid: distance unique 153 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle6.upl append Distance constraint file "n15no_1028-cycle6.upl" read, 651 upper limits, 838 assignments. - candid: distance unique 234 duplicate distance constraints deleted. - candid: distance multiple 495 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 906 upper limits, 1257 assignments. - candid: caltab Distance constraints: -2.99 A: 24 2.6% 3.00-3.99 A: 276 30.5% 4.00-4.99 A: 406 44.8% 5.00-5.99 A: 200 22.1% 6.00- A: 0 0.0% All: 906 100.0% - 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, 906 upper limits, 1257 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 45 s, f = 9.18495. Structure annealed in 43 s, f = 6.83832. Structure annealed in 44 s, f = 8.07522. Structure annealed in 44 s, f = 8.62093. Structure annealed in 44 s, f = 7.90742. Structure annealed in 45 s, f = 6.20815. Structure annealed in 43 s, f = 8.71120. Structure annealed in 45 s, f = 7.09980. Structure annealed in 45 s, f = 9.59041. Structure annealed in 44 s, f = 8.67790. Structure annealed in 45 s, f = 8.61727. Structure annealed in 44 s, f = 10.9926. Structure annealed in 43 s, f = 10.9538. Structure annealed in 44 s, f = 8.44196. Structure annealed in 44 s, f = 7.57637. Structure annealed in 45 s, f = 12.0557. Structure annealed in 46 s, f = 116.027. Structure annealed in 44 s, f = 8.69854. Structure annealed in 45 s, f = 8.69806. Structure annealed in 45 s, f = 77.6602. Structure annealed in 45 s, f = 7.42927. Structure annealed in 46 s, f = 82.2149. Structure annealed in 44 s, f = 10.5922. Structure annealed in 44 s, f = 8.49898. Structure annealed in 44 s, f = 8.02167. Structure annealed in 43 s, f = 12.8039. Structure annealed in 44 s, f = 8.16873. Structure annealed in 44 s, f = 8.49408. Structure annealed in 44 s, f = 10.1788. Structure annealed in 46 s, f = 18.8855. Structure annealed in 45 s, f = 7.72253. Structure annealed in 43 s, f = 8.44700. Structure annealed in 45 s, f = 8.25029. Structure annealed in 44 s, f = 7.99254. Structure annealed in 45 s, f = 93.1010. Structure annealed in 46 s, f = 99.6374. Structure annealed in 44 s, f = 8.32650. Structure annealed in 43 s, f = 8.16014. Structure annealed in 44 s, f = 9.10135. Structure annealed in 43 s, f = 9.23851. Structure annealed in 45 s, f = 8.48784. Structure annealed in 43 s, f = 9.45512. Structure annealed in 45 s, f = 11.6763. Structure annealed in 46 s, f = 7.64888. Structure annealed in 44 s, f = 7.01542. Structure annealed in 44 s, f = 13.4985. Structure annealed in 44 s, f = 9.92797. Structure annealed in 44 s, f = 8.95545. Structure annealed in 44 s, f = 11.3217. Structure annealed in 44 s, f = 7.64199. Structure annealed in 46 s, f = 123.327. Structure annealed in 44 s, f = 10.6277. Structure annealed in 44 s, f = 7.67824. Structure annealed in 44 s, f = 9.04375. Structure annealed in 45 s, f = 8.13804. Structure annealed in 44 s, f = 10.8969. Structure annealed in 45 s, f = 105.927. Structure annealed in 43 s, f = 8.18189. Structure annealed in 44 s, f = 20.2277. Structure annealed in 44 s, f = 9.80446. Structure annealed in 44 s, f = 7.78745. Structure annealed in 45 s, f = 8.42832. Structure annealed in 44 s, f = 40.1193. Structure annealed in 44 s, f = 12.4200. Structure annealed in 45 s, f = 84.4346. Structure annealed in 45 s, f = 8.99529. Structure annealed in 44 s, f = 8.30350. Structure annealed in 44 s, f = 7.73992. Structure annealed in 46 s, f = 9.13075. Structure annealed in 44 s, f = 11.7690. Structure annealed in 46 s, f = 122.065. Structure annealed in 44 s, f = 8.44773. Structure annealed in 44 s, f = 8.91558. Structure annealed in 45 s, f = 9.45955. Structure annealed in 45 s, f = 29.4712. Structure annealed in 44 s, f = 17.1017. Structure annealed in 44 s, f = 7.85085. Structure annealed in 43 s, f = 11.1447. Structure annealed in 43 s, f = 10.2934. Structure annealed in 43 s, f = 8.74322. Structure annealed in 43 s, f = 7.94307. Structure annealed in 44 s, f = 11.3073. Structure annealed in 43 s, f = 10.9612. Structure annealed in 43 s, f = 22.6703. Structure annealed in 44 s, f = 11.3026. Structure annealed in 44 s, f = 11.5784. Structure annealed in 44 s, f = 9.80326. Structure annealed in 44 s, f = 8.50529. Structure annealed in 44 s, f = 9.80681. Structure annealed in 44 s, f = 20.4946. Structure annealed in 44 s, f = 7.63266. Structure annealed in 46 s, f = 103.109. Structure annealed in 44 s, f = 10.5093. Structure annealed in 44 s, f = 6.76250. Structure annealed in 44 s, f = 9.56312. Structure annealed in 44 s, f = 9.15863. Structure annealed in 44 s, f = 9.84564. Structure annealed in 45 s, f = 10.5235. Structure annealed in 43 s, f = 7.59037. Structure annealed in 43 s, f = 10.7604. 100 structures finished in 1109 s (11 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.21 55 15.7 0.97 2 8.1 0.29 3 73.9 6.28 2 6.76 65 17.4 0.97 1 8.8 0.27 2 91.9 8.10 3 6.84 57 16.4 0.96 1 8.3 0.26 4 94.5 10.37 4 7.01 61 17.1 0.96 2 11.0 0.24 1 72.8 6.19 5 7.10 74 18.8 0.73 4 10.7 0.25 3 94.9 6.39 6 7.43 64 17.4 0.96 6 12.0 0.25 0 73.9 4.79 7 7.58 59 18.2 0.96 3 10.3 0.24 2 88.2 6.92 8 7.59 60 17.3 0.95 2 8.7 0.22 6 119.9 8.94 9 7.63 70 19.2 0.86 4 12.1 0.23 4 103.0 7.51 10 7.64 64 18.8 0.93 3 9.9 0.23 5 117.4 6.94 11 7.65 65 18.1 0.92 2 10.4 0.29 3 110.8 6.52 12 7.68 56 17.7 0.96 4 10.3 0.25 3 86.0 7.15 13 7.72 65 17.8 0.95 2 10.5 0.21 6 120.0 7.89 14 7.74 55 16.6 0.92 4 9.8 0.27 5 106.7 11.74 15 7.79 56 17.6 0.96 3 10.6 0.21 8 107.1 7.73 16 7.85 66 18.4 0.97 3 9.9 0.38 3 86.0 6.93 17 7.95 63 17.6 0.93 2 10.7 0.38 2 106.0 10.88 18 7.94 64 18.3 0.82 6 11.3 0.35 4 96.0 7.42 19 7.99 57 17.8 0.98 5 10.0 0.32 6 86.4 8.78 20 8.02 56 17.3 0.93 4 10.9 0.33 3 101.2 6.76 Ave 7.51 62 17.7 0.93 3 10.2 0.27 4 96.8 7.71 +/- 0.47 5 0.8 0.06 1 1.1 0.05 2 14.3 1.67 Min 6.21 55 15.7 0.73 1 8.1 0.21 0 72.8 4.79 Max 8.02 74 19.2 0.98 6 12.1 0.38 8 120.0 11.74 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, 906 upper limits, 1257 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 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, 1164 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, 1164 chemical shifts. - candid:loadlists: read peaks n15no_1028.peaks append Peak list "n15no_1028.peaks" read, 1134 peaks, 683 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3272 peaks set. - candid:loadlists: peaks select none 0 of 3272 peaks, 0 of 3272 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3272 peaks deleted. - candid:loadlists: peaks select "! *, *" 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 1280 with multiple volume contributions : 0 eliminated by violation filter : 24 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: HB2 GLU- 10 2.9 HA ASN 15 5.8 HB2 PHE 21 2.5 QD2 LEU 23 4.6 QB ALA 33 3.2 HB3 PRO 35 4.9 QB ALA 42 2.6 HD3 ARG+ 53 2.5 HD3 LYS+ 60 4.3 QD1 LEU 67 2.7 QD2 LEU 67 3.6 QB ALA 70 2.7 QG2 VAL 73 2.9 HB3 GLU- 75 2.5 HB VAL 80 3.7 QG2 VAL 87 4.9 QD2 LEU 90 3.0 HB THR 95 2.8 QG2 THR 96 3.4 QG1 VAL 99 3.8 QG2 ILE 100 3.1 QD1 ILE 101 2.7 HG3 LYS+ 113 7.2 HA CYS 123 2.8 QG2 VAL 125 3.9 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 79 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 154 with assignment : 87 with unique assignment : 87 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 799 with multiple volume contributions : 0 eliminated by violation filter : 13 Peaks: selected : 1134 without assignment : 328 with assignment : 806 with unique assignment : 806 with multiple assignment : 0 with reference assignment : 651 with identical reference assignment : 445 with compatible reference assignment : 0 with incompatible reference assignment : 157 with additional reference assignment : 49 with additional assignment : 204 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.9 HA GLU- 12 3.0 HN HIS+ 14 6.8 HA ASN 15 5.8 HA GLN 16 2.6 HB3 LEU 17 3.0 HA ILE 19 3.0 HA LEU 23 5.6 HN SER 27 4.5 HN GLU- 45 2.5 HA1 GLY 58 2.7 HN GLY 92 3.0 HN VAL 105 2.7 HN GLY 114 3.0 HN LYS+ 117 4.3 HN VAL 122 3.7 QG2 VAL 125 4.2 - candid: peaks select " ** list=1" 1897 of 3272 peaks, 1897 of 3272 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.82E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 241 of 3272 peaks, 241 of 3272 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.56E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1134 of 3272 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.28E+08 set for 2131 atoms. - candid: peaks unassign ** Assignment of 3272 peaks deleted. - candid: peaks select ** 3272 of 3272 peaks, 3272 of 3272 assignments selected. - candid: peaks select " ** list=1" 1897 of 3272 peaks, 1897 of 3272 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 1249 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 1.09E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1037 upper limits added, 8/6 at lower/upper bound, average 4.02 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 1037 upper limits, 1037 assignments. - candid: caltab Distance constraints: -2.99 A: 39 3.8% 3.00-3.99 A: 469 45.2% 4.00-4.99 A: 476 45.9% 5.00-5.99 A: 53 5.1% 6.00- A: 0 0.0% All: 1037 100.0% - candid: peaks select " ** list=2" 241 of 3272 peaks, 241 of 3272 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 83 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 1.60E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/0 at lower/upper bound, average 4.56 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 69 upper limits, 69 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 8 11.6% 4.00-4.99 A: 46 66.7% 5.00-5.99 A: 15 21.7% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1134 of 3272 peaks, 1134 of 3272 assignments selected. - candid: write peaks n15no_1028-cycle7.peaks Peak list "n15no_1028-cycle7.peaks" written, 1134 peaks, 758 assignments. - candid: write peaks n15no_1028-cycle7-ref.peaks reference Peak list "n15no_1028-cycle7-ref.peaks" written, 1134 peaks, 651 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.17E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 629 upper limits added, 0/164 at lower/upper bound, average 5.02 A. - candid: write upl n15no_1028-cycle7.upl Distance constraint file "n15no_1028-cycle7.upl" written, 629 upper limits, 629 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 25 4.0% 4.00-4.99 A: 240 38.2% 5.00-5.99 A: 364 57.9% 6.00- A: 0 0.0% All: 629 100.0% - candid: distance delete 629 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 1037 upper limits, 1037 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 69 upper limits, 69 assignments. - candid: distance unique 203 duplicate distance constraints deleted. - candid: read upl n15no_1028-cycle7.upl append Distance constraint file "n15no_1028-cycle7.upl" read, 629 upper limits, 629 assignments. - candid: distance unique 279 duplicate distance constraints deleted. - candid: distance multiple 469 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 784 upper limits, 784 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.4% 3.00-3.99 A: 213 27.2% 4.00-4.99 A: 359 45.8% 5.00-5.99 A: 201 25.6% 6.00- A: 0 0.0% All: 784 100.0% - 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, 784 upper limits, 784 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 39 s, f = 6.26968. Structure annealed in 39 s, f = 5.34006. Structure annealed in 41 s, f = 119.121. Structure annealed in 40 s, f = 5.19326. Structure annealed in 40 s, f = 4.73572. Structure annealed in 39 s, f = 6.44485. Structure annealed in 38 s, f = 8.99007. Structure annealed in 39 s, f = 6.05651. Structure annealed in 40 s, f = 4.90475. Structure annealed in 40 s, f = 4.62191. Structure annealed in 40 s, f = 4.61774. Structure annealed in 41 s, f = 5.66667. Structure annealed in 39 s, f = 5.21160. Structure annealed in 39 s, f = 6.13789. Structure annealed in 40 s, f = 5.22964. Structure annealed in 39 s, f = 5.57004. Structure annealed in 39 s, f = 5.00918. Structure annealed in 40 s, f = 5.22700. Structure annealed in 40 s, f = 4.85085. Structure annealed in 40 s, f = 5.32503. Structure annealed in 39 s, f = 5.82572. Structure annealed in 40 s, f = 4.95694. Structure annealed in 40 s, f = 5.74765. Structure annealed in 40 s, f = 5.02054. Structure annealed in 39 s, f = 5.38747. Structure annealed in 39 s, f = 3.74617. Structure annealed in 40 s, f = 4.72142. Structure annealed in 41 s, f = 100.096. Structure annealed in 42 s, f = 107.074. Structure annealed in 40 s, f = 5.45086. Structure annealed in 39 s, f = 11.2405. Structure annealed in 39 s, f = 5.47261. Structure annealed in 41 s, f = 78.9629. Structure annealed in 40 s, f = 4.19412. Structure annealed in 40 s, f = 5.56378. Structure annealed in 39 s, f = 7.75912. Structure annealed in 40 s, f = 4.13985. Structure annealed in 39 s, f = 4.69185. Structure annealed in 40 s, f = 4.94078. Structure annealed in 39 s, f = 5.61270. Structure annealed in 39 s, f = 7.07124. Structure annealed in 39 s, f = 5.19526. Structure annealed in 39 s, f = 8.35767. Structure annealed in 40 s, f = 5.55893. Structure annealed in 40 s, f = 8.49443. Structure annealed in 40 s, f = 6.32252. Structure annealed in 40 s, f = 14.7581. Structure annealed in 39 s, f = 4.97434. Structure annealed in 41 s, f = 15.4384. Structure annealed in 41 s, f = 4.72925. Structure annealed in 39 s, f = 4.36356. Structure annealed in 42 s, f = 108.595. Structure annealed in 41 s, f = 5.33537. Structure annealed in 40 s, f = 7.90733. Structure annealed in 40 s, f = 4.46136. Structure annealed in 41 s, f = 84.1165. Structure annealed in 40 s, f = 4.14045. Structure annealed in 41 s, f = 124.838. Structure annealed in 39 s, f = 5.69632. Structure annealed in 39 s, f = 5.78428. Structure annealed in 40 s, f = 9.08077. Structure annealed in 40 s, f = 5.65284. Structure annealed in 39 s, f = 5.49098. Structure annealed in 40 s, f = 5.74420. Structure annealed in 42 s, f = 116.293. Structure annealed in 39 s, f = 4.91386. Structure annealed in 39 s, f = 5.53853. Structure annealed in 40 s, f = 5.90932. Structure annealed in 39 s, f = 4.81679. Structure annealed in 39 s, f = 6.15668. Structure annealed in 40 s, f = 5.33734. Structure annealed in 41 s, f = 15.6187. Structure annealed in 39 s, f = 7.08078. Structure annealed in 40 s, f = 4.81994. Structure annealed in 40 s, f = 4.48847. Structure annealed in 40 s, f = 5.02042. Structure annealed in 39 s, f = 5.36495. Structure annealed in 39 s, f = 4.63308. Structure annealed in 40 s, f = 4.72158. Structure annealed in 41 s, f = 121.605. Structure annealed in 39 s, f = 8.42104. Structure annealed in 40 s, f = 5.27594. Structure annealed in 40 s, f = 8.14636. Structure annealed in 40 s, f = 7.20910. Structure annealed in 39 s, f = 5.24465. Structure annealed in 40 s, f = 4.27340. Structure annealed in 39 s, f = 4.56396. Structure annealed in 41 s, f = 83.6184. Structure annealed in 40 s, f = 6.76225. Structure annealed in 39 s, f = 5.59081. Structure annealed in 39 s, f = 5.90713. Structure annealed in 40 s, f = 5.82671. Structure annealed in 40 s, f = 5.77279. Structure annealed in 41 s, f = 6.02175. Structure annealed in 40 s, f = 5.84858. Structure annealed in 41 s, f = 131.627. Structure annealed in 39 s, f = 4.95648. Structure annealed in 39 s, f = 4.44762. Structure annealed in 40 s, f = 4.46818. Structure annealed in 38 s, f = 5.20843. 100 structures finished in 1004 s (10 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.75 30 9.7 0.86 1 4.7 0.22 1 48.7 6.56 2 4.14 37 11.1 0.86 0 5.2 0.18 1 69.8 5.33 3 4.14 27 10.2 0.86 0 5.6 0.20 1 53.9 5.98 4 4.19 34 10.7 0.86 2 5.2 0.21 1 56.8 6.56 5 5.03 34 11.6 0.86 1 5.3 0.23 3 82.9 6.11 6 4.36 34 10.5 0.86 3 5.8 0.28 1 56.1 5.43 7 4.45 40 11.7 0.86 1 5.6 0.20 1 60.4 6.50 8 4.46 36 11.4 0.86 1 5.4 0.22 2 67.8 7.28 9 4.47 33 10.9 0.86 0 5.0 0.19 1 56.5 6.11 10 4.49 38 11.7 0.86 1 6.8 0.24 2 66.1 5.79 11 4.56 33 10.4 0.87 2 6.3 0.29 2 69.4 6.24 12 4.62 42 11.9 0.86 1 6.2 0.22 2 63.5 7.06 13 4.62 34 11.5 0.88 2 6.0 0.22 0 56.1 4.96 14 4.63 33 11.5 0.86 0 6.1 0.19 2 60.6 5.79 15 4.69 33 11.5 0.85 1 5.6 0.23 2 57.7 7.52 16 4.72 43 12.5 0.85 2 5.8 0.24 2 78.5 7.62 17 4.72 41 12.0 0.86 1 6.7 0.23 0 50.1 4.59 18 4.73 37 12.3 0.86 2 5.7 0.26 0 75.7 4.24 19 4.74 34 11.2 0.86 1 5.9 0.25 1 64.8 6.47 20 4.82 38 11.3 0.88 2 5.6 0.23 3 56.4 7.85 Ave 4.52 36 11.3 0.86 1 5.7 0.23 1 62.6 6.20 +/- 0.28 4 0.7 0.01 1 0.5 0.03 1 9.0 0.96 Min 3.75 27 9.7 0.85 0 4.7 0.18 0 48.7 4.24 Max 5.03 43 12.5 0.88 3 6.8 0.29 3 82.9 7.85 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>