++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:51:43 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.ins Phases from ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.phi Native data from ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.hkl Listing output to ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.lst Phases output to ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.phs Poly-Ala trace output to ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 25220 Reflections read from file ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.phi 25220 Reflections read from file ./2gm6-2.0-parrot-noncs/2gm6-2.0-parrot-noncs.hkl 25220 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000443h^2 +0.000443k^2 -0.000045l^2 +0.000000kl +0.000000hl +0.000000hk 13 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 42 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.741 = 0.282, Contrast = 0.125, Connect. = 0.575 for dens.mod. cycle 1 = 0.299, Contrast = 0.324, Connect. = 0.610 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.791, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.901, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.964, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 1.003, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 1.026, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 1.040, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 1.047, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1153 peaks > 0.5 sigma used to seed fragment search Space for about 387 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 34.629 2.301 0.620 0.893 1.000 0.800 CB 1.491 B: 20 36.598 2.308 0.849 0.889 1.000 0.737 CB 1.417 20 residues pruned to eliminate duplicates C: 19 40.828 2.285 0.958 0.915 1.000 0.889 CB 1.520 20 residues pruned to eliminate duplicates D: 21 42.270 2.270 1.129 0.919 1.000 0.850 CB 1.378 20 residues pruned to eliminate duplicates E: 19 34.220 2.330 1.018 0.895 0.889 0.611 CB 1.383 20 residues pruned to eliminate duplicates F: 21 45.680 2.255 1.152 0.920 0.950 0.550 CB 1.561 G: 20 50.010 2.365 1.276 0.877 0.895 0.526 CB 1.730 21 residues pruned to eliminate duplicates H: 21 49.630 2.270 1.184 0.889 0.950 0.800 CB 1.696 21 residues pruned to eliminate duplicates I: 21 53.081 2.318 1.238 0.894 1.000 0.700 CB 1.641 20 residues pruned to eliminate duplicates J: 21 49.978 2.314 1.412 0.884 0.900 0.650 CB 1.608 21 residues pruned to eliminate duplicates K: 21 54.972 2.301 1.361 0.884 0.950 0.700 CB 1.722 21 residues pruned to eliminate duplicates L: 21 49.991 2.291 1.295 0.908 0.950 0.750 CB 1.589 21 residues pruned to eliminate duplicates M: 21 56.205 2.306 1.358 0.935 0.950 0.800 CB 1.696 21 residues pruned to eliminate duplicates N: 33 34.082 2.177 1.111 0.464 0.938 0.562 CB 1.450 O: 39 28.050 2.206 0.833 0.439 0.868 0.553 CB 1.380 33 residues pruned to eliminate duplicates P: 20 43.914 2.307 1.193 0.922 1.000 1.000 CB 1.401 20 residues pruned to eliminate duplicates Q: 20 37.973 2.295 0.813 0.927 1.000 0.947 CB 1.467 20 residues pruned to eliminate duplicates R: 69 34.880 2.131 0.786 0.350 0.882 0.471 CB 1.483 S: 21 46.832 2.281 1.192 0.903 0.900 0.850 CA 1.658 21 residues pruned to eliminate duplicates T: 36 18.611 2.093 0.698 0.312 0.800 0.486 CB 1.362 37 residues pruned to eliminate duplicates U: 21 49.031 2.304 1.076 0.917 0.950 0.750 CA 1.703 21 residues pruned to eliminate duplicates V: 24 33.280 2.276 0.991 0.513 0.913 0.783 CB 1.655 W: 20 43.723 2.294 1.216 0.938 1.000 0.526 CB 1.372 21 residues pruned to eliminate duplicates X: 16 23.672 2.035 0.785 0.775 0.933 0.867 CB 1.414 16 residues pruned to eliminate duplicates Y: 36 19.079 2.096 0.798 0.310 0.829 0.429 CB 1.275 36 residues pruned to eliminate duplicates Z: 12 23.587 2.247 0.992 0.825 1.000 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 21 39.041 2.285 1.096 0.864 0.850 0.600 CB 1.572 21 residues pruned to eliminate duplicates Z: 38 23.179 2.130 0.825 0.373 0.865 0.486 CB 1.298 38 residues pruned to eliminate duplicates Z: 21 41.107 2.262 1.005 0.866 0.900 0.650 CA 1.649 21 residues pruned to eliminate duplicates Z: 20 41.450 2.270 1.059 0.879 0.947 0.684 CB 1.556 20 residues pruned to eliminate duplicates Z: 11 24.054 2.319 1.114 0.833 1.000 0.900 CB 1.163 11 residues pruned to eliminate duplicates Z: 8 7.744 1.586 0.462 0.681 1.000 0.571 CA 1.069 8 residues pruned to eliminate duplicates Z: 42 25.398 2.106 0.914 0.388 0.878 0.537 CB 1.263 41 residues pruned to eliminate duplicates Z: 11 21.918 2.243 0.738 0.543 1.000 0.600 CA 1.705 11 residues pruned to eliminate duplicates Z: 27 22.529 1.973 0.912 0.498 0.846 0.692 CB 1.388 19 residues pruned to eliminate duplicates Z: 11 27.464 2.252 1.341 0.937 1.000 0.600 CB 1.146 11 residues pruned to eliminate duplicates Z: 38 26.733 2.103 0.923 0.460 0.865 0.622 CB 1.309 38 residues pruned to eliminate duplicates Z: 36 29.095 2.156 0.934 0.403 0.857 0.571 CB 1.524 36 residues pruned to eliminate duplicates Z: 21 46.271 2.286 0.928 0.915 1.000 0.850 CA 1.660 21 residues pruned to eliminate duplicates Z: 89 45.597 2.172 1.008 0.431 0.864 0.557 CB 1.385 90 residues pruned to eliminate duplicates Z: 17 12.679 2.040 0.796 0.248 0.875 0.625 CB 1.321 17 residues pruned to eliminate duplicates Z: 13 20.189 2.045 0.931 0.499 1.000 0.500 CB 1.476 13 residues pruned to eliminate duplicates Z: 31 22.881 2.090 0.994 0.396 0.833 0.500 CB 1.342 31 residues pruned to eliminate duplicates Z: 12 23.135 2.261 1.176 0.812 1.000 0.818 CB 1.081 12 residues pruned to eliminate duplicates Z: 70 35.568 2.101 0.903 0.352 0.870 0.536 CB 1.446 70 residues pruned to eliminate duplicates Z: 112 46.152 2.139 0.874 0.412 0.856 0.568 CB 1.400 112 residues pruned to eliminate duplicates Z: 6 15.181 2.227 0.771 0.640 1.000 0.600 CA 1.510 6 residues pruned to eliminate duplicates Z: 60 41.990 2.157 1.044 0.451 0.881 0.508 CB 1.480 61 residues pruned to eliminate duplicates Z: 15 20.090 2.114 0.893 0.485 0.857 0.429 CB 1.589 15 residues pruned to eliminate duplicates Z: 76 46.440 2.202 0.992 0.448 0.893 0.560 CB 1.444 76 residues pruned to eliminate duplicates Z: 23 38.582 2.319 1.226 0.507 0.909 0.636 CB 1.741 23 residues pruned to eliminate duplicates Z: 29 21.487 2.088 0.643 0.448 0.857 0.536 CB 1.456 29 residues pruned to eliminate duplicates Z: 61 28.918 2.059 0.886 0.353 0.850 0.483 CB 1.326 61 residues pruned to eliminate duplicates Z: 8 7.320 1.905 0.395 0.394 0.857 0.571 CB 1.359 8 residues pruned to eliminate duplicates Z: 41 21.845 2.110 0.847 0.370 0.825 0.475 CB 1.234 41 residues pruned to eliminate duplicates Z: 20 41.655 2.236 0.906 0.896 1.000 0.947 CA 1.606 19 residues pruned to eliminate duplicates Z: 37 31.306 2.214 0.906 0.437 0.889 0.583 CB 1.485 37 residues pruned to eliminate duplicates Z: 24 36.723 2.223 1.150 0.436 1.000 0.609 CB 1.711 23 residues pruned to eliminate duplicates Z: 19 31.806 2.340 0.558 0.918 1.000 0.944 CB 1.449 19 residues pruned to eliminate duplicates Z: 53 30.254 2.172 0.887 0.452 0.808 0.596 CB 1.331 53 residues pruned to eliminate duplicates Z: 10 7.530 1.878 1.106 0.468 0.778 0.333 CB 0.843 10 residues pruned to eliminate duplicates Z: 9 9.658 1.969 0.534 0.750 1.000 0.750 CB 0.904 Z: 20 51.311 2.310 1.287 0.891 1.000 0.789 CB 1.601 21 residues pruned to eliminate duplicates Z: 38 34.508 2.224 1.150 0.424 0.919 0.541 CB 1.397 38 residues pruned to eliminate duplicates Z: 8 9.113 2.020 0.672 0.472 0.714 0.571 CB 1.469 8 residues pruned to eliminate duplicates Z: 58 35.270 2.134 1.037 0.403 0.825 0.491 CB 1.444 58 residues pruned to eliminate duplicates Z: 77 75.474 2.301 1.211 0.649 0.961 0.684 CB 1.541 65 residues pruned to eliminate duplicates Z: 105 61.508 2.159 1.020 0.557 0.942 0.567 CB 1.388 104 residues pruned to eliminate duplicates Z: 38 33.037 2.196 1.054 0.437 0.919 0.486 CB 1.399 38 residues pruned to eliminate duplicates Z: 19 42.428 2.296 1.335 0.594 0.944 0.778 CB 1.806 19 residues pruned to eliminate duplicates Z: 36 26.588 2.145 0.886 0.387 0.857 0.514 CB 1.461 36 residues pruned to eliminate duplicates Z: 6 8.143 1.632 0.404 0.805 1.000 0.400 CB 1.218 6 residues pruned to eliminate duplicates Z: 6 8.067 1.744 0.504 0.741 1.000 0.400 CB 1.109 6 residues pruned to eliminate duplicates Z: 28 32.699 2.169 1.037 0.662 0.815 0.444 CB 1.503 28 residues pruned to eliminate duplicates Z: 78 71.909 2.279 1.207 0.656 0.948 0.597 CB 1.487 78 residues pruned to eliminate duplicates Z: 7 17.890 1.864 0.930 0.885 1.000 1.000 CB 1.466 Z: 77 72.687 2.280 1.249 0.642 0.947 0.605 CB 1.504 78 residues pruned to eliminate duplicates Z: 35 25.915 2.111 0.795 0.395 0.853 0.529 CB 1.537 35 residues pruned to eliminate duplicates Z: 8 8.029 1.791 0.314 0.499 0.857 0.714 CB 1.506 8 residues pruned to eliminate duplicates Z: 13 7.241 1.749 0.318 0.256 0.833 0.417 CB 1.440 13 residues pruned to eliminate duplicates Z: 23 18.287 2.025 0.833 0.369 0.909 0.682 CB 1.330 23 residues pruned to eliminate duplicates Z: 39 28.125 2.140 0.992 0.441 0.868 0.605 CB 1.309 39 residues pruned to eliminate duplicates Z: 26 24.686 2.042 1.096 0.412 0.880 0.440 CB 1.436 26 residues pruned to eliminate duplicates Z: 56 62.345 2.269 1.137 0.718 0.964 0.564 CB 1.476 56 residues pruned to eliminate duplicates Z: 25 16.410 2.078 0.729 0.392 0.833 0.583 CB 1.255 25 residues pruned to eliminate duplicates Z: 27 19.038 1.967 0.530 0.409 0.923 0.538 CB 1.478 27 residues pruned to eliminate duplicates Z: 20 44.090 2.330 0.975 0.882 0.895 0.842 CB 1.778 20 residues pruned to eliminate duplicates Z: 81 64.012 2.243 1.101 0.632 0.925 0.600 CB 1.450 81 residues pruned to eliminate duplicates Z: 39 23.967 2.094 0.854 0.376 0.895 0.500 CB 1.278 39 residues pruned to eliminate duplicates Z: 24 37.318 2.285 1.192 0.484 0.957 0.739 CB 1.651 24 residues pruned to eliminate duplicates Z: 17 13.899 2.023 0.678 0.346 0.938 0.625 CB 1.292 17 residues pruned to eliminate duplicates Z: 24 36.432 2.243 1.170 0.553 0.913 0.609 CB 1.623 24 residues pruned to eliminate duplicates Z: 8 5.454 1.722 0.091 0.602 0.857 0.714 CB 1.162 8 residues pruned to eliminate duplicates Z: 7 3.924 1.723 0.480 0.483 1.000 0.667 CB 0.639 Z: 48 24.264 2.005 0.759 0.355 0.872 0.489 CB 1.346 48 residues pruned to eliminate duplicates Z: 8 5.613 1.373 0.903 0.420 0.857 0.286 O 1.030 8 residues pruned to eliminate duplicates Z: 7 9.665 2.009 0.524 0.608 0.833 0.833 CB 1.396 Z: 23 13.034 1.942 0.861 0.300 0.864 0.409 CB 1.113 23 residues pruned to eliminate duplicates Z: 28 18.594 1.936 0.822 0.423 0.852 0.407 CB 1.290 28 residues pruned to eliminate duplicates Z: 7 14.924 1.898 1.015 0.539 1.000 0.667 CB 1.533 7 residues pruned to eliminate duplicates Z: 7 3.854 1.680 0.691 0.538 0.667 0.667 N 0.800 Z: 19 58.555 2.435 1.312 0.918 1.000 0.833 CB 1.728 19 residues pruned to eliminate duplicates Z: 21 48.721 2.307 1.319 0.887 0.900 0.750 CB 1.631 21 residues pruned to eliminate duplicates Z: 52 23.146 2.036 0.772 0.343 0.824 0.549 CB 1.293 52 residues pruned to eliminate duplicates Z: 6 4.470 1.836 -0.201 0.661 1.000 0.600 CB 1.173 Z: 19 18.621 2.135 0.585 0.623 0.833 0.556 CB 1.386 19 residues pruned to eliminate duplicates Z: 35 14.607 1.908 0.533 0.323 0.794 0.500 CB 1.311 35 residues pruned to eliminate duplicates Z: 17 27.183 2.242 0.421 0.916 1.000 0.812 CB 1.506 17 residues pruned to eliminate duplicates Z: 13 9.354 1.907 0.411 0.487 0.917 0.667 CB 1.109 13 residues pruned to eliminate duplicates Z: 26 15.247 1.886 0.803 0.392 0.920 0.560 CB 1.093 26 residues pruned to eliminate duplicates Z: 22 21.730 2.054 0.944 0.399 0.857 0.571 CB 1.541 22 residues pruned to eliminate duplicates 6 0.564 1.508 0.157 0.292 0.800 0.400 CB 0.228 ? Z: 18 26.566 2.287 1.146 0.363 0.882 0.824 CA 1.724 18 residues pruned to eliminate duplicates Z: 21 15.656 1.998 0.585 0.495 0.800 0.600 CB 1.389 21 residues pruned to eliminate duplicates Z: 54 62.532 2.291 1.129 0.762 0.962 0.547 CB 1.450 54 residues pruned to eliminate duplicates Z: 40 24.890 2.083 0.840 0.377 0.846 0.564 CB 1.401 40 residues pruned to eliminate duplicates Z: 14 7.817 1.673 0.405 0.348 0.769 0.308 N 1.414 14 residues pruned to eliminate duplicates Z: 7 4.412 1.814 1.156 0.390 0.667 0.500 CB 0.777 Z: 11 4.367 1.769 -0.226 0.394 0.800 0.500 N 1.412 Z: 6 6.243 1.370 0.816 0.669 1.000 0.400 O 0.960 6 residues pruned to eliminate duplicates Z: 6 7.892 1.532 0.553 0.721 1.000 0.600 N 1.215 6 residues pruned to eliminate duplicates Z: 26 21.104 2.132 0.839 0.446 0.920 0.560 CB 1.238 26 residues pruned to eliminate duplicates Z: 20 43.608 2.303 1.144 0.954 1.000 0.789 CB 1.393 20 residues pruned to eliminate duplicates Z: 38 19.868 1.987 0.807 0.350 0.811 0.432 CB 1.320 38 residues pruned to eliminate duplicates Z: 37 56.987 2.303 1.232 0.751 1.000 0.667 CB 1.477 37 residues pruned to eliminate duplicates Z: 17 8.848 1.908 0.739 0.213 0.812 0.562 CB 1.150 17 residues pruned to eliminate duplicates Z: 62 57.244 2.191 1.097 0.695 0.967 0.574 CB 1.380 62 residues pruned to eliminate duplicates Z: 17 8.477 1.719 0.563 0.396 0.938 0.375 CB 0.939 17 residues pruned to eliminate duplicates Z: 39 25.401 2.108 0.836 0.426 0.895 0.526 CB 1.285 39 residues pruned to eliminate duplicates Z: 57 46.109 2.153 0.818 0.669 0.929 0.661 CB 1.450 57 residues pruned to eliminate duplicates Z: 13 13.870 2.094 0.668 0.466 0.833 0.500 CB 1.424 13 residues pruned to eliminate duplicates Z: 41 24.865 1.982 0.618 0.417 0.875 0.575 CB 1.528 41 residues pruned to eliminate duplicates Z: 7 7.601 1.804 0.194 0.546 0.833 0.667 CB 1.653 7 residues pruned to eliminate duplicates Z: 11 19.789 2.007 1.016 0.561 0.900 0.600 CB 1.619 12 residues pruned to eliminate duplicates Z: 7 4.426 1.785 0.730 0.242 0.667 0.333 CB 1.183 Z: 22 47.304 2.206 1.264 0.876 0.952 0.857 CB 1.577 22 residues pruned to eliminate duplicates Z: 27 23.617 2.054 0.737 0.368 0.962 0.538 CB 1.556 27 residues pruned to eliminate duplicates Z: 31 52.190 2.300 1.192 0.738 0.967 0.500 CB 1.580 31 residues pruned to eliminate duplicates Z: 13 15.715 2.143 0.868 0.405 0.833 0.333 CB 1.502 13 residues pruned to eliminate duplicates Z: 23 33.601 2.136 1.001 0.856 0.909 0.727 CB 1.360 29 residues pruned to eliminate duplicates Z: 7 6.416 1.747 0.217 0.597 0.833 0.500 CB 1.347 7 residues pruned to eliminate duplicates Z: 21 16.952 2.148 0.788 0.418 0.750 0.650 CB 1.433 21 residues pruned to eliminate duplicates Z: 7 10.157 1.625 0.525 0.726 1.000 1.000 CB 1.364 7 residues pruned to eliminate duplicates Z: 43 28.459 2.010 0.911 0.483 0.857 0.595 CB 1.356 43 residues pruned to eliminate duplicates Z: 6 2.870 1.266 0.287 0.818 0.800 0.800 CB 0.747 Z: 6 4.003 1.559 0.133 0.820 1.000 0.600 CB 0.768 Z: 38 26.442 2.152 0.820 0.407 0.919 0.541 CB 1.332 38 residues pruned to eliminate duplicates Z: 6 4.770 1.764 0.530 0.268 0.800 0.800 CB 1.286 7 residues pruned to eliminate duplicates Z: 11 14.479 2.064 0.993 0.465 0.900 0.800 CA 1.281 11 residues pruned to eliminate duplicates Z: 31 25.424 2.181 0.879 0.367 0.933 0.533 CB 1.399 31 residues pruned to eliminate duplicates Z: 20 44.595 2.384 1.175 0.873 0.895 0.789 CB 1.606 21 residues pruned to eliminate duplicates Z: 7 4.968 1.478 0.789 0.538 0.667 0.500 CA 1.109 Z: 38 25.563 2.117 0.747 0.484 0.838 0.622 CB 1.378 38 residues pruned to eliminate duplicates Z: 58 52.262 2.228 0.896 0.694 0.930 0.667 CB 1.476 58 residues pruned to eliminate duplicates Z: 12 7.477 1.697 0.519 0.408 0.818 0.545 CA 1.177 12 residues pruned to eliminate duplicates Z: 6 4.672 1.616 0.168 0.604 0.800 0.400 CB 1.253 Z: 6 10.041 1.759 1.015 0.844 1.000 1.000 CB 0.943 Z: 15 19.939 2.020 0.843 0.503 0.929 0.643 CB 1.538 15 residues pruned to eliminate duplicates Z: 56 27.368 2.030 0.825 0.372 0.909 0.455 CB 1.256 56 residues pruned to eliminate duplicates Z: 20 50.426 2.300 1.141 0.891 1.000 0.789 CB 1.688 20 residues pruned to eliminate duplicates Z: 8 4.474 1.578 0.021 0.560 0.857 0.429 CB 1.155 6 1.901 1.566 0.060 0.196 0.800 0.200 CB 0.920 ? Z: 14 4.598 1.773 0.501 0.175 0.769 0.308 CB 0.922 14 residues pruned to eliminate duplicates Z: 7 2.913 1.573 -0.031 0.529 0.667 0.667 CB 1.138 Z: 13 9.240 1.899 0.227 0.467 0.917 0.500 CB 1.291 13 residues pruned to eliminate duplicates Z: 29 19.077 2.073 0.633 0.496 0.857 0.607 CB 1.248 29 residues pruned to eliminate duplicates Z: 10 3.154 1.728 0.124 0.166 0.667 0.333 C 1.219 Z: 49 50.224 2.252 0.940 0.654 0.979 0.562 CB 1.468 49 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 190 CC for partial structure against native data = 43.92 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.819, Connect. = 0.805 for dens.mod. cycle 2 = 0.300, Contrast = 0.987, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 1.019, Connect. = 0.828 for dens.mod. cycle 4 = 0.300, Contrast = 1.044, Connect. = 0.830 for dens.mod. cycle 5 = 0.300, Contrast = 1.052, Connect. = 0.831 for dens.mod. cycle 6 = 0.300, Contrast = 1.061, Connect. = 0.832 for dens.mod. cycle 7 = 0.300, Contrast = 1.062, Connect. = 0.833 for dens.mod. cycle 8 = 0.300, Contrast = 1.065, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 1.062, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1146 peaks > 0.5 sigma used to seed fragment search Space for about 387 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 55.994 2.369 1.401 0.914 0.950 0.500 CB 1.639 B: 20 41.143 2.398 0.758 0.916 1.000 0.895 CB 1.581 C: 21 42.882 2.366 0.818 0.913 1.000 0.950 CB 1.578 21 residues pruned to eliminate duplicates D: 20 37.470 2.379 0.739 0.897 1.000 0.737 CB 1.488 20 residues pruned to eliminate duplicates E: 21 42.875 2.352 0.963 0.913 1.000 0.850 CB 1.469 21 residues pruned to eliminate duplicates F: 20 35.869 2.360 0.846 0.835 0.895 0.632 CB 1.582 20 residues pruned to eliminate duplicates G: 21 43.243 2.355 1.039 0.905 1.000 0.750 CB 1.434 20 residues pruned to eliminate duplicates H: 20 55.563 2.430 1.135 0.907 0.947 0.842 CA 1.843 21 residues pruned to eliminate duplicates I: 20 62.058 2.409 1.379 0.921 0.947 0.684 CB 1.846 20 residues pruned to eliminate duplicates J: 20 45.223 2.383 0.977 0.947 1.000 0.947 CB 1.522 21 residues pruned to eliminate duplicates K: 21 47.573 2.362 1.099 0.902 0.900 0.800 CB 1.700 21 residues pruned to eliminate duplicates L: 21 39.579 2.304 0.788 0.875 0.900 0.800 CB 1.736 21 residues pruned to eliminate duplicates M: 21 48.059 2.369 1.093 0.900 0.900 0.450 CB 1.720 21 residues pruned to eliminate duplicates N: 62 35.761 2.233 0.912 0.445 0.803 0.541 CB 1.412 O: 21 56.082 2.389 1.325 0.915 0.950 0.750 CB 1.680 21 residues pruned to eliminate duplicates P: 20 57.037 2.468 1.129 0.895 1.000 0.789 CB 1.786 21 residues pruned to eliminate duplicates Q: 95 41.035 2.226 0.778 0.387 0.830 0.521 CB 1.454 62 residues pruned to eliminate duplicates R: 33 24.342 2.208 0.695 0.339 0.906 0.562 CB 1.513 13 residues pruned to eliminate duplicates S: 20 48.847 2.363 1.215 0.899 1.000 0.842 CB 1.531 20 residues pruned to eliminate duplicates T: 22 49.012 2.245 1.115 0.866 1.000 0.905 CB 1.649 20 residues pruned to eliminate duplicates U: 19 54.184 2.428 1.234 0.929 0.944 0.722 CB 1.745 19 residues pruned to eliminate duplicates V: 9 6.371 1.725 0.219 0.576 0.750 0.625 CB 1.328 9 residues pruned to eliminate duplicates W: 30 25.516 2.019 0.866 0.389 0.897 0.586 CB 1.578 30 residues pruned to eliminate duplicates X: 21 52.111 2.393 1.137 0.925 0.950 0.800 CB 1.683 22 residues pruned to eliminate duplicates Y: 21 53.494 2.363 0.974 0.934 1.000 0.850 CB 1.788 20 residues pruned to eliminate duplicates Z: 58 35.840 2.181 0.893 0.395 0.842 0.579 CB 1.525 58 residues pruned to eliminate duplicates Z: 59 39.882 2.268 0.878 0.440 0.879 0.552 CB 1.487 59 residues pruned to eliminate duplicates Z: 26 29.473 2.145 1.039 0.445 0.880 0.560 CB 1.621 26 residues pruned to eliminate duplicates Z: 38 36.219 2.308 1.059 0.443 0.892 0.568 CB 1.490 39 residues pruned to eliminate duplicates Z: 20 43.692 2.396 0.965 0.923 1.000 0.842 CB 1.496 20 residues pruned to eliminate duplicates Z: 17 20.480 2.221 0.896 0.450 0.875 0.750 CB 1.462 5 residues pruned to eliminate duplicates Z: 81 47.073 2.228 0.930 0.424 0.875 0.525 CB 1.513 38 residues pruned to eliminate duplicates Z: 26 34.558 2.301 1.049 0.507 0.920 0.600 CB 1.583 13 residues pruned to eliminate duplicates Z: 21 56.388 2.359 1.149 0.906 1.000 0.700 CB 1.769 21 residues pruned to eliminate duplicates Z: 21 55.860 2.356 1.191 0.917 0.950 0.650 CB 1.798 21 residues pruned to eliminate duplicates Z: 16 14.535 2.170 0.795 0.265 0.933 0.600 CB 1.349 16 residues pruned to eliminate duplicates Z: 48 28.427 2.117 1.032 0.458 0.830 0.617 CB 1.213 48 residues pruned to eliminate duplicates Z: 31 35.905 2.308 1.057 0.463 0.900 0.633 CB 1.593 31 residues pruned to eliminate duplicates Z: 38 27.835 2.131 0.820 0.436 0.919 0.568 CB 1.371 38 residues pruned to eliminate duplicates Z: 80 39.616 2.227 0.781 0.375 0.873 0.570 CB 1.471 39 residues pruned to eliminate duplicates Z: 113 54.483 2.233 0.955 0.401 0.893 0.589 CB 1.466 113 residues pruned to eliminate duplicates Z: 78 73.200 2.356 1.090 0.649 0.922 0.597 CB 1.600 45 residues pruned to eliminate duplicates Z: 36 22.193 2.158 0.855 0.316 0.829 0.486 CB 1.385 36 residues pruned to eliminate duplicates Z: 21 50.232 2.380 1.052 0.893 0.950 0.700 CB 1.738 21 residues pruned to eliminate duplicates Z: 27 13.992 2.053 0.744 0.254 0.846 0.269 CB 1.201 27 residues pruned to eliminate duplicates Z: 25 34.558 2.340 1.017 0.486 0.875 0.625 CB 1.732 25 residues pruned to eliminate duplicates Z: 20 46.830 2.387 1.130 0.932 1.000 0.632 CB 1.476 20 residues pruned to eliminate duplicates Z: 54 61.706 2.370 0.939 0.721 0.943 0.604 CB 1.601 54 residues pruned to eliminate duplicates Z: 37 31.925 2.217 0.884 0.400 0.889 0.556 CB 1.593 37 residues pruned to eliminate duplicates Z: 21 42.225 2.366 0.709 0.890 0.950 0.800 CA 1.769 21 residues pruned to eliminate duplicates Z: 20 47.244 2.370 1.253 0.947 1.000 0.579 CB 1.403 20 residues pruned to eliminate duplicates Z: 26 38.895 2.318 1.113 0.472 0.960 0.640 CB 1.701 26 residues pruned to eliminate duplicates Z: 26 36.563 2.325 1.140 0.460 0.880 0.680 CB 1.740 26 residues pruned to eliminate duplicates Z: 134 79.144 2.335 0.988 0.560 0.902 0.609 CB 1.546 134 residues pruned to eliminate duplicates Z: 13 21.244 2.119 1.071 0.676 0.750 0.667 CB 1.584 13 residues pruned to eliminate duplicates Z: 79 51.446 2.256 0.979 0.417 0.897 0.577 CB 1.586 79 residues pruned to eliminate duplicates Z: 49 38.713 2.224 0.992 0.430 0.875 0.583 CB 1.550 49 residues pruned to eliminate duplicates Z: 25 34.507 2.276 1.143 0.480 0.875 0.708 CB 1.685 25 residues pruned to eliminate duplicates Z: 24 32.382 2.248 1.056 0.450 0.957 0.609 CB 1.608 24 residues pruned to eliminate duplicates Z: 31 20.805 2.075 0.955 0.441 0.800 0.567 CB 1.243 31 residues pruned to eliminate duplicates Z: 24 19.603 2.134 0.888 0.337 0.826 0.522 CB 1.467 24 residues pruned to eliminate duplicates Z: 21 47.465 2.316 0.999 0.859 1.000 0.950 CA 1.687 21 residues pruned to eliminate duplicates Z: 9 24.086 2.391 0.629 0.822 1.000 1.000 CB 1.655 9 residues pruned to eliminate duplicates Z: 47 35.374 2.248 0.945 0.466 0.891 0.587 CB 1.386 47 residues pruned to eliminate duplicates Z: 17 11.999 2.135 0.756 0.217 0.812 0.500 CB 1.374 17 residues pruned to eliminate duplicates Z: 24 23.280 2.229 0.679 0.372 0.913 0.478 CB 1.630 24 residues pruned to eliminate duplicates Z: 21 54.101 2.352 1.138 0.907 0.950 0.750 CA 1.800 21 residues pruned to eliminate duplicates Z: 44 21.364 2.045 0.735 0.427 0.791 0.488 CB 1.253 44 residues pruned to eliminate duplicates Z: 67 35.726 2.178 0.875 0.406 0.848 0.576 CB 1.401 67 residues pruned to eliminate duplicates Z: 21 51.505 2.327 1.140 0.877 1.000 0.750 CA 1.680 21 residues pruned to eliminate duplicates Z: 64 45.967 2.304 0.963 0.437 0.889 0.667 CB 1.537 64 residues pruned to eliminate duplicates Z: 96 43.100 2.201 0.825 0.404 0.842 0.495 CB 1.446 61 residues pruned to eliminate duplicates Z: 21 19.551 2.257 1.073 0.341 0.850 0.450 CB 1.307 21 residues pruned to eliminate duplicates Z: 19 39.993 2.416 0.831 0.900 1.000 0.889 CB 1.522 19 residues pruned to eliminate duplicates Z: 131 76.451 2.311 0.997 0.561 0.900 0.623 CB 1.522 131 residues pruned to eliminate duplicates Z: 114 45.063 2.197 0.767 0.396 0.867 0.540 CB 1.405 114 residues pruned to eliminate duplicates Z: 21 53.198 2.348 1.206 0.918 0.950 0.800 CB 1.705 21 residues pruned to eliminate duplicates Z: 39 28.019 2.139 0.844 0.482 0.816 0.658 CB 1.438 39 residues pruned to eliminate duplicates Z: 78 72.678 2.357 1.091 0.638 0.922 0.584 CB 1.602 78 residues pruned to eliminate duplicates Z: 20 38.495 2.333 1.104 0.922 0.947 0.526 CB 1.335 20 residues pruned to eliminate duplicates Z: 80 39.159 2.209 0.814 0.356 0.848 0.468 CB 1.515 80 residues pruned to eliminate duplicates Z: 6 10.907 1.723 0.664 0.801 1.000 1.000 CA 1.307 6 residues pruned to eliminate duplicates Z: 7 8.256 1.729 0.324 0.765 1.000 0.500 CA 1.164 7 residues pruned to eliminate duplicates Z: 18 12.079 1.999 0.771 0.408 0.765 0.294 CB 1.192 18 residues pruned to eliminate duplicates Z: 11 18.452 2.277 0.899 0.566 0.800 0.400 CB 1.582 11 residues pruned to eliminate duplicates Z: 26 37.525 2.341 1.158 0.445 0.920 0.640 CB 1.708 26 residues pruned to eliminate duplicates Z: 37 22.242 2.062 0.639 0.337 0.889 0.556 CB 1.475 37 residues pruned to eliminate duplicates Z: 14 16.630 2.163 0.808 0.469 0.846 0.462 CB 1.439 14 residues pruned to eliminate duplicates Z: 48 66.890 2.419 1.101 0.786 0.957 0.553 CB 1.559 48 residues pruned to eliminate duplicates Z: 22 16.620 2.153 0.608 0.282 0.905 0.524 CB 1.481 22 residues pruned to eliminate duplicates Z: 9 4.243 1.674 0.542 0.351 0.625 0.250 CB 1.093 9 residues pruned to eliminate duplicates Z: 60 52.799 2.260 1.073 0.542 0.915 0.475 CB 1.539 60 residues pruned to eliminate duplicates Z: 70 43.426 2.222 0.925 0.380 0.899 0.522 CB 1.545 70 residues pruned to eliminate duplicates Z: 9 8.515 1.779 0.428 0.387 1.000 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 37 31.738 2.269 0.704 0.518 0.889 0.556 CB 1.513 37 residues pruned to eliminate duplicates Z: 80 70.089 2.322 1.056 0.625 0.949 0.544 CB 1.546 80 residues pruned to eliminate duplicates Z: 78 73.358 2.362 1.091 0.629 0.935 0.597 CB 1.603 78 residues pruned to eliminate duplicates Z: 23 34.704 2.320 1.100 0.504 0.955 0.636 CB 1.585 23 residues pruned to eliminate duplicates Z: 36 25.177 2.224 0.877 0.392 0.829 0.571 CB 1.380 36 residues pruned to eliminate duplicates Z: 6 9.688 1.637 1.049 0.693 1.000 0.800 CA 1.082 6 residues pruned to eliminate duplicates Z: 63 45.771 2.264 1.005 0.452 0.903 0.645 CB 1.489 63 residues pruned to eliminate duplicates Z: 6 4.270 2.050 0.161 0.296 0.800 0.400 CB 1.261 Z: 7 5.323 1.797 0.806 0.398 0.667 0.500 CB 1.118 Z: 32 16.912 2.147 0.445 0.309 0.871 0.548 CB 1.390 32 residues pruned to eliminate duplicates Z: 19 24.079 2.240 0.587 0.587 0.944 0.444 CB 1.556 19 residues pruned to eliminate duplicates Z: 20 43.999 2.399 0.879 0.910 1.000 0.842 CB 1.588 20 residues pruned to eliminate duplicates Z: 98 76.939 2.287 1.119 0.589 0.938 0.505 CB 1.578 98 residues pruned to eliminate duplicates Z: 21 48.998 2.374 1.055 0.889 0.950 0.700 CB 1.701 21 residues pruned to eliminate duplicates Z: 6 5.852 1.861 0.636 0.493 0.800 0.400 CB 1.081 6 residues pruned to eliminate duplicates Z: 7 2.637 1.736 0.015 0.525 0.500 0.333 O 1.193 Z: 84 52.021 2.238 0.922 0.455 0.904 0.554 CB 1.539 84 residues pruned to eliminate duplicates Z: 6 3.044 1.630 -0.019 0.310 1.000 0.400 C 1.050 Z: 39 19.787 2.058 0.595 0.393 0.816 0.553 CB 1.342 39 residues pruned to eliminate duplicates Z: 97 75.275 2.329 1.036 0.601 0.938 0.521 CB 1.570 97 residues pruned to eliminate duplicates Z: 19 38.901 2.278 1.202 0.557 1.000 0.667 CB 1.730 19 residues pruned to eliminate duplicates Z: 35 29.099 2.240 0.897 0.412 0.853 0.647 CB 1.510 35 residues pruned to eliminate duplicates Z: 11 24.037 2.383 0.796 0.922 1.000 0.900 CB 1.249 11 residues pruned to eliminate duplicates Z: 54 66.536 2.356 1.033 0.745 0.962 0.547 CB 1.592 54 residues pruned to eliminate duplicates Z: 8 5.970 1.955 0.142 0.327 1.000 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 6 12.674 1.822 0.586 0.838 1.000 0.800 CA 1.466 6 residues pruned to eliminate duplicates Z: 44 31.273 2.243 1.058 0.446 0.791 0.535 CB 1.382 44 residues pruned to eliminate duplicates Z: 8 8.053 1.843 0.703 0.741 0.857 0.857 CB 0.912 Z: 35 29.445 2.260 0.867 0.374 0.853 0.471 CB 1.605 35 residues pruned to eliminate duplicates Z: 6 3.971 1.753 -0.153 0.648 0.800 0.400 CB 1.302 7 residues pruned to eliminate duplicates Z: 7 9.691 2.122 0.460 0.507 0.833 0.667 CB 1.522 7 residues pruned to eliminate duplicates Z: 10 4.531 1.772 -0.209 0.696 0.889 0.778 CB 1.014 Z: 8 3.242 1.716 0.250 0.224 1.000 0.571 CB 0.789 Z: 6 10.759 1.830 0.917 0.683 0.800 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 40 38.014 2.216 0.771 0.615 0.949 0.564 CB 1.466 40 residues pruned to eliminate duplicates Z: 7 6.556 1.708 0.377 0.536 0.833 0.833 CB 1.318 Z: 62 56.728 2.328 1.103 0.644 0.885 0.590 CB 1.465 62 residues pruned to eliminate duplicates Z: 24 20.420 2.162 0.629 0.463 0.913 0.565 CB 1.375 24 residues pruned to eliminate duplicates Z: 32 16.155 2.041 0.834 0.383 0.742 0.484 CB 1.184 32 residues pruned to eliminate duplicates Z: 79 72.513 2.350 1.025 0.644 0.949 0.641 CB 1.589 79 residues pruned to eliminate duplicates Z: 12 8.902 1.940 0.598 0.480 0.727 0.455 CB 1.214 12 residues pruned to eliminate duplicates Z: 36 28.184 2.179 0.945 0.418 0.857 0.571 CB 1.429 36 residues pruned to eliminate duplicates Z: 33 20.652 2.051 0.904 0.410 0.812 0.469 CB 1.264 33 residues pruned to eliminate duplicates Z: 103 68.774 2.293 1.043 0.554 0.912 0.539 CB 1.513 103 residues pruned to eliminate duplicates Z: 20 52.306 2.414 1.224 0.902 0.947 0.579 CB 1.682 20 residues pruned to eliminate duplicates Z: 7 7.847 1.812 0.852 0.435 0.833 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 29 61.945 2.446 1.219 0.778 0.964 0.571 CB 1.749 29 residues pruned to eliminate duplicates Z: 30 27.163 2.308 0.865 0.352 0.862 0.586 CB 1.594 30 residues pruned to eliminate duplicates Z: 6 2.351 1.781 -0.251 0.560 0.800 0.800 CB 0.929 Z: 21 20.736 2.086 0.784 0.450 0.800 0.500 CB 1.638 21 residues pruned to eliminate duplicates Z: 7 7.049 1.852 0.558 0.581 0.667 0.667 N 1.384 Z: 33 24.623 2.187 0.637 0.373 0.938 0.594 CB 1.486 33 residues pruned to eliminate duplicates Z: 79 67.964 2.331 1.033 0.642 0.910 0.679 CB 1.562 79 residues pruned to eliminate duplicates Z: 13 21.803 2.322 0.833 0.380 1.000 0.333 CB 1.680 13 residues pruned to eliminate duplicates Z: 15 11.130 1.775 0.404 0.460 1.000 0.429 CB 1.243 15 residues pruned to eliminate duplicates Z: 56 51.401 2.252 0.845 0.664 0.964 0.545 CB 1.486 57 residues pruned to eliminate duplicates Z: 6 4.567 1.674 0.207 0.607 1.000 0.600 CB 0.912 Z: 23 36.199 2.377 0.914 0.467 0.955 0.682 CB 1.837 23 residues pruned to eliminate duplicates Z: 24 43.699 2.258 0.930 0.810 1.000 0.783 CB 1.597 24 residues pruned to eliminate duplicates Z: 52 36.482 2.131 1.129 0.494 0.824 0.471 CB 1.375 52 residues pruned to eliminate duplicates Z: 21 25.015 2.240 0.970 0.504 0.900 0.650 CB 1.403 21 residues pruned to eliminate duplicates Z: 52 28.155 2.081 0.814 0.375 0.804 0.490 CB 1.486 52 residues pruned to eliminate duplicates Z: 44 66.181 2.435 1.150 0.761 0.953 0.581 CB 1.604 44 residues pruned to eliminate duplicates Z: 9 5.082 1.392 0.438 0.360 0.875 0.500 N 1.193 Z: 6 3.353 1.721 0.249 0.355 0.800 0.400 CA 1.019 6 residues pruned to eliminate duplicates Z: 18 15.723 2.000 0.855 0.382 0.824 0.647 CB 1.416 18 residues pruned to eliminate duplicates Z: 7 5.997 1.519 1.071 0.486 0.833 0.500 CB 0.947 Z: 24 17.264 2.098 0.644 0.370 0.870 0.478 CB 1.380 24 residues pruned to eliminate duplicates Z: 87 45.714 2.180 0.946 0.415 0.872 0.593 CB 1.455 87 residues pruned to eliminate duplicates Z: 54 36.692 2.260 0.955 0.432 0.868 0.604 CB 1.411 54 residues pruned to eliminate duplicates Z: 6 4.359 1.391 0.399 0.490 1.000 0.600 CB 1.012 Z: 45 43.847 2.258 0.692 0.624 1.000 0.568 CB 1.539 45 residues pruned to eliminate duplicates Z: 7 7.288 1.999 1.087 0.619 0.833 0.667 CB 0.765 Using tripeptides from previous cycle as seeds Z: 21 52.814 2.370 1.157 0.878 1.000 0.900 CB 1.677 21 residues pruned to eliminate duplicates Z: 72 55.490 2.276 0.769 0.634 0.944 0.577 CB 1.528 72 residues pruned to eliminate duplicates Z: 135 76.585 2.329 0.880 0.552 0.903 0.612 CB 1.591 135 residues pruned to eliminate duplicates Z: 57 60.264 2.320 0.931 0.693 0.964 0.625 CB 1.563 57 residues pruned to eliminate duplicates Z: 56 67.131 2.350 1.008 0.722 0.982 0.600 CB 1.599 56 residues pruned to eliminate duplicates Z: 56 68.328 2.349 1.073 0.712 1.000 0.673 CB 1.561 56 residues pruned to eliminate duplicates Z: 20 59.542 2.447 1.265 0.892 1.000 0.684 CB 1.771 20 residues pruned to eliminate duplicates Z: 58 60.041 2.301 0.889 0.705 0.982 0.596 CB 1.546 58 residues pruned to eliminate duplicates Z: 56 63.593 2.347 0.927 0.706 1.000 0.618 CB 1.573 56 residues pruned to eliminate duplicates Z: 43 70.979 2.472 1.067 0.811 0.976 0.690 CB 1.674 43 residues pruned to eliminate duplicates Z: 58 61.810 2.310 0.937 0.704 0.965 0.614 CB 1.575 58 residues pruned to eliminate duplicates Z: 58 63.448 2.333 0.960 0.715 0.947 0.684 CB 1.597 58 residues pruned to eliminate duplicates Z: 55 62.150 2.362 0.960 0.717 0.944 0.611 CB 1.590 55 residues pruned to eliminate duplicates Z: 57 63.771 2.322 0.938 0.722 0.982 0.714 CB 1.578 57 residues pruned to eliminate duplicates Z: 59 60.778 2.290 0.906 0.697 0.983 0.621 CB 1.555 59 residues pruned to eliminate duplicates Z: 38 44.525 2.298 1.141 0.594 0.865 0.541 CB 1.572 20 residues pruned to eliminate duplicates Z: 21 48.386 2.335 1.169 0.861 0.950 0.700 CB 1.651 21 residues pruned to eliminate duplicates Z: 30 66.619 2.511 1.243 0.797 0.966 0.517 CB 1.754 30 residues pruned to eliminate duplicates Z: 82 67.543 2.310 0.995 0.610 0.914 0.568 CB 1.606 82 residues pruned to eliminate duplicates Z: 56 61.694 2.327 0.943 0.716 0.964 0.691 CB 1.570 56 residues pruned to eliminate duplicates Z: 60 58.626 2.268 0.963 0.687 0.949 0.678 CB 1.521 60 residues pruned to eliminate duplicates Z: 38 38.219 2.204 0.754 0.615 0.973 0.568 CB 1.499 38 residues pruned to eliminate duplicates Z: 57 58.918 2.324 0.865 0.704 0.946 0.643 CB 1.594 57 residues pruned to eliminate duplicates Z: 35 38.440 2.291 0.785 0.657 0.941 0.647 CB 1.480 35 residues pruned to eliminate duplicates Z: 79 68.068 2.322 0.987 0.629 0.923 0.641 CB 1.603 79 residues pruned to eliminate duplicates Z: 57 67.580 2.326 1.082 0.722 0.982 0.589 CB 1.555 57 residues pruned to eliminate duplicates Z: 135 78.884 2.313 0.977 0.547 0.925 0.604 CB 1.539 135 residues pruned to eliminate duplicates Z: 56 65.262 2.342 1.082 0.705 0.945 0.673 CB 1.583 56 residues pruned to eliminate duplicates Z: 53 70.965 2.409 1.131 0.741 0.962 0.673 CB 1.606 53 residues pruned to eliminate duplicates Z: 57 65.009 2.323 1.021 0.712 0.982 0.625 CB 1.554 57 residues pruned to eliminate duplicates Z: 57 62.190 2.317 1.013 0.703 0.964 0.446 CB 1.536 57 residues pruned to eliminate duplicates Z: 56 68.284 2.343 1.120 0.718 0.982 0.564 CB 1.550 56 residues pruned to eliminate duplicates Z: 59 61.548 2.289 1.081 0.666 0.948 0.534 CB 1.535 59 residues pruned to eliminate duplicates Z: 57 62.827 2.308 1.066 0.697 0.946 0.536 CB 1.554 57 residues pruned to eliminate duplicates Z: 54 64.379 2.365 1.028 0.728 0.943 0.547 CB 1.592 54 residues pruned to eliminate duplicates Z: 54 66.805 2.372 1.050 0.722 0.981 0.509 CB 1.574 54 residues pruned to eliminate duplicates Z: 56 62.419 2.332 1.059 0.705 0.927 0.655 CB 1.568 56 residues pruned to eliminate duplicates Z: 79 72.963 2.351 1.000 0.631 0.949 0.603 CB 1.638 79 residues pruned to eliminate duplicates Z: 54 65.765 2.376 1.095 0.714 0.943 0.509 CB 1.585 54 residues pruned to eliminate duplicates Z: 54 68.933 2.372 1.139 0.727 0.962 0.585 CB 1.581 54 residues pruned to eliminate duplicates Z: 57 62.113 2.314 0.994 0.710 0.982 0.500 CB 1.514 57 residues pruned to eliminate duplicates Z: 78 75.845 2.378 1.021 0.650 0.948 0.597 CB 1.650 78 residues pruned to eliminate duplicates Z: 57 65.245 2.312 1.045 0.709 0.982 0.589 CB 1.552 57 residues pruned to eliminate duplicates Z: 56 68.370 2.345 1.064 0.717 1.000 0.618 CB 1.566 56 residues pruned to eliminate duplicates Z: 57 63.504 2.318 1.035 0.711 0.964 0.589 CB 1.541 57 residues pruned to eliminate duplicates Z: 26 25.158 2.086 0.646 0.527 1.000 0.480 CB 1.426 26 residues pruned to eliminate duplicates Z: 77 64.281 2.309 1.033 0.601 0.908 0.592 CB 1.572 77 residues pruned to eliminate duplicates Z: 52 69.805 2.393 1.022 0.757 0.961 0.627 CB 1.673 52 residues pruned to eliminate duplicates Z: 57 60.997 2.305 0.965 0.700 0.982 0.607 CB 1.527 57 residues pruned to eliminate duplicates Z: 54 63.373 2.344 1.026 0.721 0.943 0.547 CB 1.591 54 residues pruned to eliminate duplicates Z: 80 69.393 2.315 1.018 0.624 0.937 0.633 CB 1.587 80 residues pruned to eliminate duplicates Z: 78 76.575 2.364 1.101 0.653 0.948 0.584 CB 1.607 78 residues pruned to eliminate duplicates Z: 32 31.960 2.200 1.025 0.384 0.935 0.548 CB 1.558 32 residues pruned to eliminate duplicates Z: 118 78.735 2.341 1.006 0.566 0.923 0.658 CB 1.575 118 residues pruned to eliminate duplicates Z: 32 32.728 2.234 1.026 0.430 0.871 0.645 CB 1.602 32 residues pruned to eliminate duplicates Z: 81 52.589 2.313 0.879 0.456 0.925 0.575 CB 1.530 81 residues pruned to eliminate duplicates Z: 78 74.217 2.359 1.071 0.633 0.948 0.584 CB 1.612 78 residues pruned to eliminate duplicates Z: 26 33.460 2.276 1.106 0.474 0.840 0.680 CB 1.707 26 residues pruned to eliminate duplicates Z: 25 41.332 2.323 1.090 0.518 0.958 0.708 CB 1.782 25 residues pruned to eliminate duplicates Z: 78 77.676 2.374 1.144 0.641 0.948 0.610 CB 1.608 78 residues pruned to eliminate duplicates Z: 165 80.485 2.288 0.934 0.519 0.909 0.573 CB 1.535 165 residues pruned to eliminate duplicates Z: 28 31.093 2.258 0.981 0.426 0.852 0.667 CB 1.697 28 residues pruned to eliminate duplicates Z: 78 74.688 2.366 1.129 0.646 0.935 0.571 CB 1.577 78 residues pruned to eliminate duplicates Z: 24 40.607 2.401 1.169 0.490 0.913 0.696 CB 1.798 24 residues pruned to eliminate duplicates Z: 27 34.864 2.285 1.213 0.437 0.923 0.654 CB 1.563 27 residues pruned to eliminate duplicates Z: 24 43.434 2.409 1.284 0.515 0.913 0.696 CB 1.776 24 residues pruned to eliminate duplicates Z: 27 35.512 2.290 1.155 0.462 0.885 0.654 CB 1.658 27 residues pruned to eliminate duplicates Z: 23 40.808 2.403 1.220 0.504 0.909 0.682 CB 1.788 23 residues pruned to eliminate duplicates Z: 26 35.518 2.302 1.195 0.487 0.920 0.640 CB 1.548 26 residues pruned to eliminate duplicates Z: 31 35.653 2.286 1.090 0.440 0.900 0.600 CB 1.611 31 residues pruned to eliminate duplicates Z: 62 52.294 2.360 1.091 0.439 0.918 0.607 CB 1.574 62 residues pruned to eliminate duplicates Z: 25 41.371 2.364 1.129 0.488 0.958 0.667 CB 1.772 25 residues pruned to eliminate duplicates Z: 78 75.059 2.377 1.051 0.643 0.935 0.558 CB 1.642 78 residues pruned to eliminate duplicates Z: 63 52.050 2.328 1.050 0.421 0.952 0.661 CB 1.580 63 residues pruned to eliminate duplicates Z: 25 40.309 2.397 1.180 0.508 0.917 0.667 CB 1.703 25 residues pruned to eliminate duplicates Z: 134 83.474 2.336 0.973 0.582 0.925 0.632 CB 1.569 134 residues pruned to eliminate duplicates Z: 85 49.878 2.251 0.867 0.462 0.905 0.512 CB 1.488 85 residues pruned to eliminate duplicates Z: 135 79.361 2.328 0.971 0.568 0.903 0.567 CB 1.548 135 residues pruned to eliminate duplicates Z: 62 50.754 2.338 1.026 0.451 0.918 0.607 CB 1.572 62 residues pruned to eliminate duplicates Z: 31 34.980 2.359 1.104 0.427 0.900 0.600 CB 1.542 31 residues pruned to eliminate duplicates Z: 135 79.652 2.337 0.973 0.549 0.925 0.515 CB 1.537 135 residues pruned to eliminate duplicates Z: 135 82.214 2.334 1.064 0.548 0.903 0.612 CB 1.558 135 residues pruned to eliminate duplicates Z: 104 72.226 2.315 1.071 0.555 0.922 0.583 CB 1.526 104 residues pruned to eliminate duplicates Z: 40 35.050 2.310 1.027 0.381 0.923 0.564 CB 1.474 40 residues pruned to eliminate duplicates Z: 23 20.012 2.260 0.905 0.284 0.864 0.455 CB 1.464 23 residues pruned to eliminate duplicates Z: 47 41.059 2.274 1.165 0.382 0.913 0.652 CB 1.527 47 residues pruned to eliminate duplicates Z: 32 34.769 2.295 1.122 0.450 0.871 0.613 CB 1.550 32 residues pruned to eliminate duplicates Z: 87 44.029 2.234 0.829 0.420 0.860 0.558 CB 1.469 87 residues pruned to eliminate duplicates Z: 46 33.106 2.268 0.833 0.440 0.867 0.556 CB 1.457 46 residues pruned to eliminate duplicates Z: 57 39.922 2.284 0.902 0.452 0.857 0.571 CB 1.505 57 residues pruned to eliminate duplicates Z: 59 38.069 2.231 0.901 0.447 0.862 0.500 CB 1.443 59 residues pruned to eliminate duplicates Z: 32 32.257 2.284 1.039 0.438 0.839 0.516 CB 1.582 32 residues pruned to eliminate duplicates Z: 58 40.316 2.277 0.860 0.456 0.877 0.579 CB 1.503 58 residues pruned to eliminate duplicates Z: 117 78.891 2.350 1.041 0.558 0.914 0.526 CB 1.579 117 residues pruned to eliminate duplicates Z: 56 43.975 2.321 0.976 0.484 0.855 0.618 CB 1.536 56 residues pruned to eliminate duplicates Z: 57 39.444 2.254 0.959 0.442 0.821 0.536 CB 1.543 57 residues pruned to eliminate duplicates Z: 51 33.183 2.169 0.947 0.454 0.840 0.520 CB 1.386 51 residues pruned to eliminate duplicates Z: 83 54.377 2.303 0.992 0.447 0.878 0.622 CB 1.574 83 residues pruned to eliminate duplicates Z: 84 51.682 2.291 0.952 0.443 0.880 0.602 CB 1.529 84 residues pruned to eliminate duplicates Z: 40 35.515 2.294 1.065 0.405 0.897 0.564 CB 1.478 40 residues pruned to eliminate duplicates Z: 192 85.216 2.294 0.961 0.504 0.890 0.529 CB 1.534 192 residues pruned to eliminate duplicates Z: 111 81.854 2.328 1.081 0.578 0.955 0.609 CB 1.565 111 residues pruned to eliminate duplicates Z: 32 37.370 2.326 1.172 0.447 0.903 0.645 CB 1.553 32 residues pruned to eliminate duplicates Z: 104 57.661 2.286 0.860 0.449 0.893 0.534 CB 1.575 104 residues pruned to eliminate duplicates Z: 20 19.734 2.168 0.725 0.428 0.895 0.632 CB 1.458 20 residues pruned to eliminate duplicates Z: 124 75.684 2.323 1.013 0.553 0.902 0.545 CB 1.536 124 residues pruned to eliminate duplicates Z: 117 77.341 2.342 1.046 0.555 0.914 0.586 CB 1.554 117 residues pruned to eliminate duplicates Z: 136 78.160 2.322 0.988 0.544 0.911 0.556 CB 1.532 136 residues pruned to eliminate duplicates Z: 77 45.180 2.252 0.893 0.431 0.895 0.579 CB 1.459 77 residues pruned to eliminate duplicates Z: 45 36.086 2.273 0.986 0.470 0.886 0.636 CB 1.402 45 residues pruned to eliminate duplicates Z: 80 47.237 2.280 0.927 0.445 0.861 0.595 CB 1.488 80 residues pruned to eliminate duplicates Z: 38 34.346 2.237 0.965 0.473 0.892 0.676 CB 1.479 38 residues pruned to eliminate duplicates Z: 37 36.841 2.308 1.182 0.460 0.861 0.611 CB 1.475 37 residues pruned to eliminate duplicates Z: 53 33.754 2.239 1.017 0.432 0.808 0.519 CB 1.377 53 residues pruned to eliminate duplicates Z: 18 31.215 2.308 0.892 0.623 0.941 0.647 CB 1.640 18 residues pruned to eliminate duplicates Z: 81 48.895 2.267 0.941 0.437 0.875 0.562 CB 1.515 81 residues pruned to eliminate duplicates Z: 28 18.851 1.927 0.641 0.443 0.889 0.481 CB 1.368 28 residues pruned to eliminate duplicates Z: 32 23.995 2.068 0.880 0.465 0.839 0.613 CB 1.369 32 residues pruned to eliminate duplicates Z: 19 22.668 2.228 0.645 0.599 0.889 0.556 CB 1.492 19 residues pruned to eliminate duplicates Z: 18 14.103 2.055 0.587 0.421 0.882 0.529 CB 1.291 18 residues pruned to eliminate duplicates Z: 38 36.150 2.227 0.927 0.550 0.919 0.649 CB 1.436 38 residues pruned to eliminate duplicates Z: 57 40.664 2.274 0.959 0.477 0.857 0.571 CB 1.457 57 residues pruned to eliminate duplicates Z: 57 40.572 2.285 0.948 0.470 0.893 0.554 CB 1.406 57 residues pruned to eliminate duplicates Z: 14 15.382 2.122 0.594 0.392 0.846 0.462 CA 1.670 14 residues pruned to eliminate duplicates Z: 44 24.578 2.174 0.754 0.303 0.814 0.581 CB 1.503 44 residues pruned to eliminate duplicates Z: 34 32.646 2.262 0.757 0.429 0.939 0.576 CB 1.639 34 residues pruned to eliminate duplicates Z: 19 24.836 2.285 0.892 0.546 0.889 0.611 CB 1.456 19 residues pruned to eliminate duplicates Z: 18 29.825 2.315 0.842 0.628 0.941 0.647 CB 1.597 18 residues pruned to eliminate duplicates Z: 11 16.549 2.227 0.667 0.526 0.800 0.500 CA 1.717 11 residues pruned to eliminate duplicates Z: 35 28.073 2.222 0.786 0.372 0.853 0.500 CB 1.632 35 residues pruned to eliminate duplicates Z: 41 30.846 2.249 0.783 0.398 0.850 0.525 CB 1.594 41 residues pruned to eliminate duplicates Z: 57 31.910 2.178 0.768 0.366 0.839 0.500 CB 1.524 57 residues pruned to eliminate duplicates Z: 33 33.924 2.266 0.822 0.383 0.938 0.562 CB 1.754 33 residues pruned to eliminate duplicates Z: 26 24.767 2.229 0.879 0.350 0.920 0.600 CB 1.513 26 residues pruned to eliminate duplicates Z: 67 41.368 2.251 0.869 0.383 0.879 0.545 CB 1.561 67 residues pruned to eliminate duplicates Z: 88 46.679 2.233 0.977 0.431 0.862 0.575 CB 1.413 88 residues pruned to eliminate duplicates Z: 45 30.155 2.161 0.815 0.394 0.864 0.545 CB 1.502 45 residues pruned to eliminate duplicates Z: 36 33.001 2.174 0.945 0.396 0.914 0.543 CB 1.610 36 residues pruned to eliminate duplicates Z: 82 49.658 2.227 0.966 0.420 0.926 0.580 CB 1.480 82 residues pruned to eliminate duplicates Z: 58 32.643 2.188 0.844 0.356 0.877 0.509 CB 1.427 58 residues pruned to eliminate duplicates Z: 35 32.313 2.270 0.974 0.368 0.882 0.441 CB 1.615 35 residues pruned to eliminate duplicates Z: 63 36.442 2.182 0.834 0.385 0.903 0.484 CB 1.446 63 residues pruned to eliminate duplicates Z: 39 28.787 2.223 0.812 0.397 0.842 0.500 CB 1.535 39 residues pruned to eliminate duplicates Z: 37 34.539 2.251 1.019 0.389 0.861 0.500 CB 1.654 37 residues pruned to eliminate duplicates Z: 25 30.910 2.259 1.014 0.429 0.875 0.583 CB 1.705 25 residues pruned to eliminate duplicates Z: 41 31.323 2.192 0.925 0.394 0.850 0.475 CB 1.545 41 residues pruned to eliminate duplicates Z: 25 31.126 2.218 1.025 0.441 0.917 0.625 CB 1.640 25 residues pruned to eliminate duplicates Z: 105 55.540 2.261 0.989 0.425 0.865 0.596 CB 1.514 105 residues pruned to eliminate duplicates Z: 26 31.112 2.261 0.990 0.385 0.880 0.440 CB 1.776 26 residues pruned to eliminate duplicates Z: 41 30.646 2.090 0.941 0.387 0.850 0.450 CB 1.583 41 residues pruned to eliminate duplicates Z: 61 42.247 2.259 0.938 0.438 0.867 0.583 CB 1.533 61 residues pruned to eliminate duplicates Z: 69 36.971 2.220 0.780 0.396 0.853 0.500 CB 1.485 69 residues pruned to eliminate duplicates Z: 77 42.145 2.223 0.994 0.459 0.816 0.618 CB 1.393 77 residues pruned to eliminate duplicates Z: 72 44.070 2.252 0.950 0.411 0.901 0.521 CB 1.451 72 residues pruned to eliminate duplicates Z: 49 29.143 2.128 0.863 0.420 0.833 0.479 CB 1.383 49 residues pruned to eliminate duplicates Z: 46 35.438 2.225 0.946 0.379 0.844 0.489 CB 1.643 46 residues pruned to eliminate duplicates Z: 41 26.093 2.144 0.791 0.373 0.875 0.500 CB 1.406 41 residues pruned to eliminate duplicates Z: 36 21.988 2.087 0.775 0.372 0.857 0.429 CB 1.342 36 residues pruned to eliminate duplicates Z: 7 8.397 1.962 0.746 0.382 0.667 0.333 CA 1.703 7 residues pruned to eliminate duplicates Z: 41 24.290 2.115 0.839 0.351 0.825 0.500 CB 1.406 41 residues pruned to eliminate duplicates Z: 37 26.374 2.134 0.868 0.368 0.917 0.528 CB 1.385 37 residues pruned to eliminate duplicates Z: 32 24.533 2.241 0.791 0.379 0.871 0.516 CB 1.434 32 residues pruned to eliminate duplicates Z: 40 24.009 2.200 0.766 0.338 0.872 0.487 CB 1.355 40 residues pruned to eliminate duplicates Z: 33 24.772 2.229 0.731 0.346 0.875 0.562 CB 1.534 33 residues pruned to eliminate duplicates Z: 39 22.255 2.169 0.806 0.334 0.789 0.474 CB 1.401 39 residues pruned to eliminate duplicates Z: 26 23.047 2.171 0.791 0.417 0.880 0.480 CB 1.469 26 residues pruned to eliminate duplicates Z: 23 20.900 2.188 0.882 0.401 0.864 0.545 CB 1.390 23 residues pruned to eliminate duplicates Z: 31 22.455 2.109 0.795 0.397 0.833 0.567 CB 1.450 31 residues pruned to eliminate duplicates Z: 35 20.725 2.173 0.754 0.343 0.853 0.471 CB 1.297 35 residues pruned to eliminate duplicates Z: 35 19.174 2.127 0.597 0.366 0.765 0.500 CB 1.462 35 residues pruned to eliminate duplicates Z: 22 17.992 2.170 0.817 0.298 0.857 0.476 CB 1.457 22 residues pruned to eliminate duplicates Z: 38 26.087 2.156 0.876 0.387 0.838 0.486 CB 1.427 18 residues pruned to eliminate duplicates Z: 6 4.114 1.537 0.298 0.298 1.000 0.600 O 1.157 6 residues pruned to eliminate duplicates Z: 58 40.877 2.204 0.996 0.505 0.895 0.509 CB 1.368 58 residues pruned to eliminate duplicates Z: 100 67.047 2.277 1.033 0.556 0.909 0.535 CB 1.516 100 residues pruned to eliminate duplicates Z: 33 26.924 2.213 0.795 0.389 0.875 0.594 CB 1.541 33 residues pruned to eliminate duplicates Z: 22 13.640 2.101 0.584 0.339 0.810 0.524 CB 1.318 22 residues pruned to eliminate duplicates Z: 17 14.059 2.188 0.802 0.229 0.875 0.500 CB 1.398 17 residues pruned to eliminate duplicates Z: 38 24.298 2.206 0.815 0.384 0.784 0.622 CB 1.440 38 residues pruned to eliminate duplicates Z: 32 25.140 2.058 0.829 0.348 0.935 0.484 CB 1.511 32 residues pruned to eliminate duplicates Z: 28 19.143 2.084 0.874 0.391 0.926 0.519 CB 1.143 27 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 48 B: 95 C: 39 CC for partial structure against native data = 40.70 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.797, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.961, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.994, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 1.020, Connect. = 0.826 for dens.mod. cycle 5 = 0.300, Contrast = 1.031, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 1.040, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 1.045, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 1.046, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 1.048, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1173 peaks > 0.5 sigma used to seed fragment search Space for about 387 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 60.396 2.357 1.392 0.926 0.950 0.800 CA 1.768 B: 21 33.256 2.359 0.532 0.885 0.950 0.700 CB 1.563 C: 20 40.558 2.407 0.766 0.919 1.000 1.000 CB 1.543 21 residues pruned to eliminate duplicates D: 20 34.605 2.404 0.620 0.888 1.000 0.789 CB 1.469 20 residues pruned to eliminate duplicates E: 20 44.218 2.409 0.872 0.928 1.000 0.526 CB 1.576 20 residues pruned to eliminate duplicates F: 21 54.961 2.319 1.292 0.918 0.950 0.700 CB 1.716 21 residues pruned to eliminate duplicates G: 21 42.580 2.339 0.807 0.898 1.000 0.950 CB 1.612 21 residues pruned to eliminate duplicates H: 56 42.078 2.327 0.938 0.462 0.855 0.636 CB 1.530 I: 11 27.040 2.443 0.928 0.804 1.000 0.900 CB 1.392 11 residues pruned to eliminate duplicates J: 21 40.317 2.341 0.866 0.891 0.900 0.700 CB 1.648 21 residues pruned to eliminate duplicates K: 21 48.995 2.336 1.114 0.908 0.900 0.700 CB 1.751 21 residues pruned to eliminate duplicates L: 90 41.605 2.238 0.803 0.395 0.831 0.551 CB 1.468 57 residues pruned to eliminate duplicates M: 21 45.709 2.345 0.978 0.834 1.000 0.900 CB 1.651 21 residues pruned to eliminate duplicates N: 58 40.502 2.274 0.945 0.456 0.860 0.561 CB 1.476 58 residues pruned to eliminate duplicates O: 21 55.866 2.373 1.429 0.930 0.900 0.850 CB 1.684 21 residues pruned to eliminate duplicates P: 21 51.888 2.379 1.203 0.917 0.900 0.800 CA 1.737 21 residues pruned to eliminate duplicates Q: 19 57.417 2.428 1.336 0.928 1.000 0.722 CB 1.671 19 residues pruned to eliminate duplicates R: 19 42.613 2.459 0.841 0.910 1.000 0.778 CB 1.573 19 residues pruned to eliminate duplicates S: 19 57.855 2.408 1.357 0.906 1.000 0.500 CB 1.709 19 residues pruned to eliminate duplicates T: 21 50.749 2.372 1.272 0.904 0.900 0.750 CB 1.667 21 residues pruned to eliminate duplicates U: 39 35.872 2.292 0.973 0.443 0.895 0.632 CB 1.526 39 residues pruned to eliminate duplicates V: 96 44.259 2.245 0.781 0.385 0.842 0.495 CB 1.524 89 residues pruned to eliminate duplicates W: 29 29.856 2.128 0.937 0.397 0.893 0.643 CB 1.709 29 residues pruned to eliminate duplicates X: 8 5.584 2.099 0.111 0.376 0.714 0.714 CB 1.446 5 residues pruned to eliminate duplicates Y: 26 33.702 2.234 0.976 0.506 0.960 0.600 CB 1.581 Z: 21 50.090 2.366 1.114 0.878 0.950 0.700 CB 1.710 21 residues pruned to eliminate duplicates Z: 24 35.552 2.309 1.213 0.440 0.913 0.609 CB 1.690 24 residues pruned to eliminate duplicates Z: 44 40.482 2.320 1.082 0.427 0.884 0.581 CB 1.561 44 residues pruned to eliminate duplicates Z: 20 49.008 2.433 1.074 0.895 0.947 0.789 CB 1.685 21 residues pruned to eliminate duplicates Z: 10 12.434 2.202 0.761 0.393 0.778 0.333 CB 1.540 Z: 20 20.701 2.129 1.050 0.434 0.789 0.421 CB 1.475 12 residues pruned to eliminate duplicates Z: 52 47.688 2.307 1.007 0.541 0.902 0.627 CB 1.536 63 residues pruned to eliminate duplicates Z: 13 17.381 2.292 0.940 0.463 0.750 0.500 CB 1.563 13 residues pruned to eliminate duplicates Z: 19 19.568 2.145 0.695 0.458 0.889 0.556 CB 1.489 7 residues pruned to eliminate duplicates Z: 32 21.710 2.139 0.910 0.326 0.806 0.452 CB 1.432 32 residues pruned to eliminate duplicates Z: 28 20.685 2.185 0.633 0.472 0.815 0.556 CB 1.408 28 residues pruned to eliminate duplicates Z: 22 53.330 2.258 1.397 0.911 0.952 0.667 CB 1.599 22 residues pruned to eliminate duplicates Z: 56 64.567 2.352 0.937 0.713 1.000 0.636 CB 1.575 39 residues pruned to eliminate duplicates Z: 83 67.267 2.322 0.968 0.610 0.951 0.561 CB 1.540 88 residues pruned to eliminate duplicates Z: 21 53.323 2.359 1.129 0.921 1.000 0.850 CB 1.672 21 residues pruned to eliminate duplicates Z: 98 72.244 2.345 1.045 0.579 0.938 0.536 CB 1.510 98 residues pruned to eliminate duplicates Z: 20 47.076 2.402 1.034 0.928 1.000 0.947 CB 1.549 20 residues pruned to eliminate duplicates Z: 24 28.180 2.093 0.882 0.404 0.913 0.565 CB 1.807 24 residues pruned to eliminate duplicates Z: 20 42.241 2.402 0.843 0.918 1.000 0.737 CB 1.544 20 residues pruned to eliminate duplicates Z: 78 71.815 2.348 1.035 0.647 0.935 0.623 CB 1.597 78 residues pruned to eliminate duplicates Z: 15 27.590 2.267 0.720 0.885 1.000 0.786 CB 1.366 15 residues pruned to eliminate duplicates Z: 21 43.252 2.376 1.015 0.880 0.850 0.800 CB 1.721 21 residues pruned to eliminate duplicates Z: 26 16.593 2.047 0.518 0.410 0.840 0.520 CB 1.396 26 residues pruned to eliminate duplicates Z: 12 26.959 2.432 0.952 0.908 1.000 0.636 CB 1.216 12 residues pruned to eliminate duplicates Z: 21 55.164 2.360 1.278 0.891 0.950 0.700 CA 1.737 21 residues pruned to eliminate duplicates Z: 16 17.199 2.229 0.744 0.554 0.733 0.533 CB 1.478 16 residues pruned to eliminate duplicates Z: 7 6.302 1.673 0.105 0.732 1.000 0.833 N 1.130 Z: 20 44.404 2.386 1.082 0.949 1.000 0.579 CB 1.415 20 residues pruned to eliminate duplicates Z: 41 24.236 2.122 0.841 0.403 0.850 0.550 CB 1.278 35 residues pruned to eliminate duplicates Z: 28 19.492 2.036 0.743 0.390 0.852 0.630 CB 1.394 28 residues pruned to eliminate duplicates Z: 24 27.613 2.084 0.965 0.405 0.913 0.609 CB 1.701 24 residues pruned to eliminate duplicates Z: 36 23.107 2.116 0.792 0.371 0.857 0.457 CB 1.380 36 residues pruned to eliminate duplicates Z: 21 53.072 2.369 1.222 0.883 1.000 0.750 CB 1.629 21 residues pruned to eliminate duplicates Z: 25 28.784 2.239 0.975 0.392 0.875 0.500 CB 1.702 25 residues pruned to eliminate duplicates Z: 48 36.146 2.247 0.925 0.435 0.894 0.553 CB 1.459 48 residues pruned to eliminate duplicates Z: 26 23.875 2.188 0.775 0.405 0.920 0.560 CB 1.477 26 residues pruned to eliminate duplicates Z: 77 72.640 2.362 1.048 0.659 0.934 0.671 CB 1.591 77 residues pruned to eliminate duplicates Z: 21 20.894 2.216 0.760 0.397 0.900 0.750 CB 1.483 21 residues pruned to eliminate duplicates Z: 46 27.901 2.172 0.850 0.378 0.778 0.489 CB 1.515 46 residues pruned to eliminate duplicates Z: 17 14.251 2.124 0.638 0.290 0.938 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 57 36.670 2.278 0.862 0.454 0.839 0.589 CB 1.443 57 residues pruned to eliminate duplicates Z: 21 37.755 2.319 1.011 0.902 1.000 0.700 CB 1.291 21 residues pruned to eliminate duplicates Z: 39 34.049 2.285 1.009 0.439 0.842 0.553 CB 1.521 39 residues pruned to eliminate duplicates Z: 81 42.880 2.188 0.802 0.406 0.875 0.500 CB 1.534 81 residues pruned to eliminate duplicates Z: 40 32.869 2.250 0.934 0.451 0.897 0.615 CB 1.417 40 residues pruned to eliminate duplicates Z: 12 21.529 2.242 1.174 0.850 0.909 0.818 CB 1.085 12 residues pruned to eliminate duplicates Z: 21 50.334 2.354 1.166 0.912 0.950 0.800 CB 1.646 21 residues pruned to eliminate duplicates Z: 19 15.734 2.182 0.346 0.505 0.833 0.556 CB 1.507 19 residues pruned to eliminate duplicates Z: 11 36.393 2.379 0.930 0.926 1.000 0.900 CA 1.758 11 residues pruned to eliminate duplicates Z: 20 22.760 2.154 0.701 0.566 0.895 0.526 CB 1.495 20 residues pruned to eliminate duplicates Z: 9 2.693 1.485 0.585 0.222 0.625 0.375 CB 0.896 Z: 33 27.841 2.273 0.846 0.399 0.875 0.531 CB 1.491 33 residues pruned to eliminate duplicates Z: 82 51.535 2.300 0.922 0.454 0.877 0.580 CB 1.549 82 residues pruned to eliminate duplicates Z: 60 65.855 2.340 1.016 0.693 0.966 0.576 CB 1.577 60 residues pruned to eliminate duplicates Z: 78 72.875 2.365 1.006 0.631 0.961 0.571 CB 1.610 78 residues pruned to eliminate duplicates Z: 48 35.259 2.201 0.892 0.470 0.894 0.617 CB 1.425 48 residues pruned to eliminate duplicates Z: 21 51.822 2.308 1.485 0.863 0.900 0.600 CB 1.647 21 residues pruned to eliminate duplicates Z: 59 38.917 2.264 0.911 0.479 0.845 0.569 CB 1.429 59 residues pruned to eliminate duplicates Z: 21 41.949 2.277 1.164 0.909 0.900 0.850 CB 1.501 21 residues pruned to eliminate duplicates Z: 22 42.419 2.220 1.176 0.812 0.952 0.714 CB 1.534 22 residues pruned to eliminate duplicates Z: 56 42.470 2.327 0.914 0.469 0.873 0.564 CB 1.521 56 residues pruned to eliminate duplicates Z: 19 25.466 2.191 0.752 0.567 0.944 0.722 CB 1.552 19 residues pruned to eliminate duplicates Z: 12 17.313 2.249 0.747 0.570 0.818 0.636 CB 1.518 12 residues pruned to eliminate duplicates Z: 12 7.037 1.792 0.588 0.374 0.636 0.545 CB 1.341 Z: 23 35.768 2.217 1.181 0.498 0.909 0.636 CB 1.739 23 residues pruned to eliminate duplicates Z: 28 20.171 2.169 0.676 0.340 0.926 0.556 CB 1.374 28 residues pruned to eliminate duplicates Z: 20 43.311 2.370 0.887 0.920 1.000 0.842 CB 1.565 20 residues pruned to eliminate duplicates Z: 70 36.881 2.202 0.699 0.475 0.855 0.551 CB 1.423 70 residues pruned to eliminate duplicates Z: 29 23.429 2.073 0.879 0.412 0.857 0.500 CB 1.453 41 residues pruned to eliminate duplicates Z: 7 7.361 1.660 0.626 0.682 0.833 0.500 CA 1.130 7 residues pruned to eliminate duplicates Z: 18 15.303 2.079 0.684 0.347 0.882 0.529 CB 1.418 17 residues pruned to eliminate duplicates Z: 69 56.197 2.247 1.060 0.654 0.882 0.603 CB 1.445 69 residues pruned to eliminate duplicates Z: 42 32.215 2.273 0.693 0.456 0.878 0.585 CB 1.557 42 residues pruned to eliminate duplicates Z: 6 6.953 1.862 0.771 0.559 0.800 0.600 CA 1.113 6 residues pruned to eliminate duplicates Z: 45 36.150 2.196 0.979 0.458 0.864 0.568 CB 1.515 45 residues pruned to eliminate duplicates Z: 57 32.542 2.169 0.765 0.364 0.893 0.536 CB 1.471 57 residues pruned to eliminate duplicates Z: 27 19.315 2.033 0.662 0.432 0.923 0.462 CB 1.304 27 residues pruned to eliminate duplicates Z: 15 13.332 2.076 1.013 0.427 0.714 0.500 CB 1.288 Z: 10 4.730 1.749 -0.121 0.485 0.889 0.222 CB 1.172 Z: 30 29.417 2.216 0.791 0.490 0.897 0.586 CB 1.550 30 residues pruned to eliminate duplicates Z: 21 36.668 2.300 0.653 0.884 0.950 0.700 CA 1.639 35 residues pruned to eliminate duplicates Z: 9 11.027 2.124 0.955 0.512 0.875 0.625 CB 1.060 Z: 19 21.467 2.175 0.852 0.442 0.833 0.611 CB 1.600 19 residues pruned to eliminate duplicates Z: 9 13.316 2.092 0.678 0.773 1.000 0.750 CB 1.054 Z: 29 25.206 2.209 0.799 0.476 0.857 0.679 CB 1.432 29 residues pruned to eliminate duplicates Z: 26 29.119 2.248 0.876 0.431 0.960 0.520 CB 1.545 26 residues pruned to eliminate duplicates Z: 23 25.046 2.222 0.636 0.417 0.955 0.727 CB 1.679 23 residues pruned to eliminate duplicates Z: 9 9.485 1.913 0.807 0.373 0.750 0.500 CB 1.481 9 residues pruned to eliminate duplicates Z: 6 4.135 1.809 0.369 0.293 0.800 0.600 CB 1.178 Z: 7 17.996 2.111 0.901 0.834 1.000 1.000 CB 1.373 7 residues pruned to eliminate duplicates Z: 19 17.068 2.097 0.805 0.438 0.833 0.556 CB 1.359 19 residues pruned to eliminate duplicates Z: 31 17.533 1.999 0.786 0.408 0.833 0.533 CB 1.184 31 residues pruned to eliminate duplicates Z: 28 47.655 2.307 1.099 0.690 0.926 0.259 CB 1.719 28 residues pruned to eliminate duplicates Z: 47 39.029 2.238 0.968 0.454 0.913 0.630 CB 1.500 47 residues pruned to eliminate duplicates Z: 12 13.121 1.974 0.505 0.567 0.909 0.636 CB 1.373 Z: 18 26.994 2.238 0.950 0.397 0.882 0.706 CB 1.896 18 residues pruned to eliminate duplicates Z: 8 2.530 1.700 0.329 0.292 0.571 0.429 CB 0.935 Z: 21 50.595 2.305 1.155 0.932 0.950 0.550 CB 1.674 21 residues pruned to eliminate duplicates Z: 29 19.279 2.034 0.856 0.247 0.821 0.429 CB 1.573 29 residues pruned to eliminate duplicates Z: 7 10.246 1.688 0.508 0.803 1.000 0.667 CA 1.261 7 residues pruned to eliminate duplicates Z: 20 22.864 2.207 1.098 0.444 0.895 0.526 CB 1.342 20 residues pruned to eliminate duplicates Z: 117 59.196 2.280 0.799 0.493 0.897 0.560 CB 1.506 117 residues pruned to eliminate duplicates Z: 54 45.999 2.261 0.847 0.598 0.887 0.547 CB 1.554 54 residues pruned to eliminate duplicates Z: 6 5.845 1.823 0.436 0.644 0.800 0.800 CB 1.092 Z: 21 44.866 2.324 0.878 0.894 0.950 0.650 CB 1.735 21 residues pruned to eliminate duplicates Z: 58 32.422 2.201 0.757 0.355 0.877 0.509 CB 1.481 58 residues pruned to eliminate duplicates Z: 17 22.618 2.317 0.551 0.892 0.750 0.625 CB 1.507 17 residues pruned to eliminate duplicates Z: 8 8.709 1.717 0.718 0.541 0.857 0.571 CA 1.250 Z: 11 22.047 2.353 0.794 0.863 0.900 0.800 CB 1.346 11 residues pruned to eliminate duplicates Z: 21 53.202 2.318 1.283 0.898 0.950 0.750 CB 1.692 21 residues pruned to eliminate duplicates Z: 6 5.778 2.012 -0.211 0.795 1.000 1.000 CB 1.257 Z: 58 59.334 2.289 0.951 0.695 0.965 0.614 CB 1.525 58 residues pruned to eliminate duplicates Z: 8 7.546 1.735 0.571 0.543 1.000 0.714 CB 1.004 Z: 6 2.532 1.619 0.292 0.602 1.000 0.600 CA 0.491 Z: 56 59.450 2.325 0.920 0.702 0.945 0.636 CB 1.581 56 residues pruned to eliminate duplicates Z: 16 15.153 2.238 0.690 0.786 0.800 0.467 CB 1.005 16 residues pruned to eliminate duplicates Z: 19 21.697 2.177 0.722 0.500 0.833 0.556 CB 1.637 19 residues pruned to eliminate duplicates Z: 33 19.765 2.023 0.727 0.349 0.812 0.469 CB 1.449 33 residues pruned to eliminate duplicates Z: 11 18.598 2.367 0.459 0.833 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 58 32.352 2.190 0.782 0.376 0.877 0.596 CB 1.429 58 residues pruned to eliminate duplicates Z: 20 7.518 1.737 0.588 0.283 0.789 0.474 CB 1.012 20 residues pruned to eliminate duplicates Z: 34 29.407 2.186 0.784 0.452 0.909 0.545 CB 1.517 34 residues pruned to eliminate duplicates Z: 91 71.596 2.317 0.973 0.616 0.911 0.533 CB 1.624 91 residues pruned to eliminate duplicates Z: 7 2.803 2.017 0.054 0.361 0.667 0.333 CB 0.938 7 residues pruned to eliminate duplicates Z: 6 2.905 1.797 0.163 0.380 0.600 0.200 CB 1.178 Z: 16 11.773 1.735 0.647 0.441 1.000 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 50 62.511 2.322 1.091 0.728 0.939 0.714 CB 1.595 50 residues pruned to eliminate duplicates Z: 8 2.763 1.687 0.096 0.304 0.857 0.429 CB 0.820 8 residues pruned to eliminate duplicates Z: 16 12.914 1.723 0.505 0.502 1.000 0.600 CB 1.283 16 residues pruned to eliminate duplicates Z: 21 36.493 2.182 0.914 0.867 0.950 0.750 CB 1.505 21 residues pruned to eliminate duplicates Z: 7 8.832 1.733 0.805 0.561 0.833 0.500 CB 1.304 7 residues pruned to eliminate duplicates Z: 78 72.793 2.336 1.010 0.628 0.961 0.571 CB 1.629 78 residues pruned to eliminate duplicates Z: 18 13.543 1.886 0.417 0.433 1.000 0.529 CB 1.318 18 residues pruned to eliminate duplicates Z: 18 31.213 2.468 0.395 0.884 1.000 0.941 CB 1.589 18 residues pruned to eliminate duplicates Z: 8 4.662 1.922 0.892 0.071 0.714 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 76 54.654 2.313 0.979 0.496 0.893 0.653 CB 1.550 76 residues pruned to eliminate duplicates Z: 20 40.638 2.422 0.731 0.907 1.000 0.947 CB 1.581 20 residues pruned to eliminate duplicates Z: 26 33.213 2.122 1.274 0.474 0.840 0.640 CB 1.682 26 residues pruned to eliminate duplicates Z: 31 34.444 2.275 1.079 0.468 0.900 0.633 CB 1.526 31 residues pruned to eliminate duplicates Z: 24 18.374 2.102 0.954 0.341 0.826 0.609 CB 1.342 31 residues pruned to eliminate duplicates Z: 26 33.883 2.216 1.061 0.453 0.920 0.520 CB 1.693 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 56 60.518 2.341 0.956 0.709 0.927 0.564 CB 1.589 56 residues pruned to eliminate duplicates Z: 95 60.477 2.237 0.982 0.548 0.915 0.596 CB 1.468 55 residues pruned to eliminate duplicates Z: 21 54.760 2.383 1.419 0.917 0.900 0.600 CB 1.665 21 residues pruned to eliminate duplicates Z: 62 61.619 2.330 0.919 0.681 0.934 0.623 CB 1.598 62 residues pruned to eliminate duplicates Z: 43 66.121 2.475 1.013 0.795 0.952 0.667 CB 1.660 43 residues pruned to eliminate duplicates Z: 113 66.980 2.292 0.915 0.551 0.902 0.580 CB 1.521 113 residues pruned to eliminate duplicates Z: 54 66.662 2.379 0.999 0.730 0.981 0.585 CB 1.596 54 residues pruned to eliminate duplicates Z: 77 69.207 2.360 0.870 0.644 0.947 0.645 CB 1.660 77 residues pruned to eliminate duplicates Z: 55 65.802 2.365 0.956 0.717 0.981 0.556 CB 1.621 55 residues pruned to eliminate duplicates Z: 39 36.036 2.265 0.628 0.615 0.921 0.526 CB 1.543 39 residues pruned to eliminate duplicates Z: 55 66.085 2.369 1.001 0.707 0.981 0.667 CB 1.601 55 residues pruned to eliminate duplicates Z: 56 61.541 2.340 0.941 0.692 0.964 0.618 CB 1.590 56 residues pruned to eliminate duplicates Z: 85 70.396 2.341 0.982 0.614 0.940 0.619 CB 1.581 93 residues pruned to eliminate duplicates Z: 64 57.004 2.274 0.924 0.681 0.921 0.603 CB 1.509 78 residues pruned to eliminate duplicates Z: 55 62.648 2.360 1.014 0.713 0.944 0.574 CB 1.566 55 residues pruned to eliminate duplicates Z: 54 61.422 2.315 0.999 0.720 0.962 0.642 CB 1.553 54 residues pruned to eliminate duplicates Z: 74 63.919 2.279 0.991 0.599 0.973 0.562 CB 1.542 74 residues pruned to eliminate duplicates Z: 57 59.633 2.314 0.905 0.687 0.982 0.536 CB 1.550 57 residues pruned to eliminate duplicates Z: 64 60.350 2.266 0.991 0.672 0.937 0.587 CB 1.536 64 residues pruned to eliminate duplicates Z: 54 65.616 2.377 1.000 0.727 0.962 0.491 CB 1.606 54 residues pruned to eliminate duplicates Z: 94 56.821 2.254 1.013 0.554 0.860 0.516 CB 1.432 91 residues pruned to eliminate duplicates Z: 20 41.744 2.385 0.984 0.907 1.000 0.579 CB 1.439 20 residues pruned to eliminate duplicates Z: 42 61.697 2.459 1.066 0.797 0.927 0.683 CB 1.577 42 residues pruned to eliminate duplicates Z: 59 60.283 2.327 0.896 0.684 0.948 0.621 CB 1.597 59 residues pruned to eliminate duplicates Z: 56 59.825 2.323 0.969 0.705 0.945 0.491 CB 1.547 56 residues pruned to eliminate duplicates Z: 57 61.781 2.313 0.991 0.701 0.946 0.589 CB 1.577 57 residues pruned to eliminate duplicates Z: 79 53.300 2.262 0.872 0.565 0.910 0.462 CB 1.471 79 residues pruned to eliminate duplicates Z: 56 66.283 2.343 1.081 0.712 0.964 0.655 CB 1.570 56 residues pruned to eliminate duplicates Z: 85 55.807 2.241 0.924 0.562 0.893 0.607 CB 1.490 85 residues pruned to eliminate duplicates Z: 54 66.574 2.379 1.062 0.726 0.943 0.566 CB 1.612 54 residues pruned to eliminate duplicates Z: 54 64.219 2.385 0.917 0.729 0.962 0.509 CB 1.633 54 residues pruned to eliminate duplicates Z: 55 64.508 2.358 0.924 0.723 1.000 0.519 CB 1.583 55 residues pruned to eliminate duplicates Z: 54 65.106 2.378 1.017 0.723 0.962 0.660 CB 1.584 54 residues pruned to eliminate duplicates Z: 84 61.821 2.275 0.955 0.585 0.928 0.542 CB 1.516 84 residues pruned to eliminate duplicates Z: 55 63.442 2.348 0.964 0.715 1.000 0.611 CB 1.540 55 residues pruned to eliminate duplicates Z: 72 56.116 2.278 0.898 0.592 0.915 0.648 CB 1.542 72 residues pruned to eliminate duplicates Z: 114 73.732 2.289 1.027 0.559 0.920 0.513 CB 1.534 121 residues pruned to eliminate duplicates Z: 7 8.487 1.988 1.326 0.340 0.833 0.333 CB 1.070 7 residues pruned to eliminate duplicates Z: 7 6.762 1.983 0.425 0.416 0.833 0.333 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 4.118 1.693 0.724 0.330 0.714 0.429 CB 0.900 8 residues pruned to eliminate duplicates Z: 31 30.032 2.194 0.841 0.442 0.900 0.533 CB 1.601 31 residues pruned to eliminate duplicates Z: 56 35.191 2.264 0.839 0.461 0.818 0.582 CB 1.450 56 residues pruned to eliminate duplicates Z: 97 42.423 2.256 0.728 0.393 0.823 0.531 CB 1.511 97 residues pruned to eliminate duplicates Z: 57 33.854 2.250 0.898 0.406 0.839 0.589 CB 1.393 57 residues pruned to eliminate duplicates Z: 22 25.615 2.312 1.176 0.355 0.905 0.571 CB 1.437 22 residues pruned to eliminate duplicates Z: 81 42.613 2.252 0.781 0.413 0.850 0.575 CB 1.530 81 residues pruned to eliminate duplicates Z: 78 46.103 2.261 0.867 0.433 0.870 0.571 CB 1.533 78 residues pruned to eliminate duplicates Z: 20 25.735 2.385 1.143 0.378 0.895 0.526 CB 1.470 20 residues pruned to eliminate duplicates Z: 131 77.287 2.302 0.984 0.550 0.908 0.608 CB 1.557 131 residues pruned to eliminate duplicates Z: 57 40.148 2.292 0.876 0.456 0.857 0.536 CB 1.523 57 residues pruned to eliminate duplicates Z: 39 38.671 2.322 1.026 0.431 0.921 0.553 CB 1.555 39 residues pruned to eliminate duplicates Z: 21 24.599 2.355 1.032 0.370 0.900 0.550 CB 1.467 21 residues pruned to eliminate duplicates Z: 56 35.703 2.282 0.805 0.416 0.873 0.545 CB 1.462 56 residues pruned to eliminate duplicates Z: 135 72.765 2.278 0.963 0.528 0.888 0.582 CB 1.539 135 residues pruned to eliminate duplicates Z: 50 33.105 2.278 0.797 0.441 0.796 0.592 CB 1.543 50 residues pruned to eliminate duplicates Z: 39 36.451 2.330 1.018 0.419 0.895 0.579 CB 1.529 39 residues pruned to eliminate duplicates Z: 81 51.509 2.301 0.967 0.429 0.875 0.575 CB 1.565 81 residues pruned to eliminate duplicates Z: 39 35.021 2.322 0.912 0.428 0.921 0.553 CB 1.497 39 residues pruned to eliminate duplicates Z: 140 62.530 2.251 0.897 0.405 0.906 0.576 CB 1.514 140 residues pruned to eliminate duplicates Z: 30 29.889 2.347 1.062 0.414 0.862 0.621 CB 1.456 30 residues pruned to eliminate duplicates Z: 52 37.657 2.298 0.898 0.451 0.882 0.627 CB 1.441 52 residues pruned to eliminate duplicates Z: 91 43.591 2.237 0.773 0.426 0.856 0.522 CB 1.463 91 residues pruned to eliminate duplicates Z: 56 36.032 2.223 0.898 0.453 0.873 0.564 CB 1.385 56 residues pruned to eliminate duplicates Z: 23 29.827 2.321 1.052 0.443 0.909 0.727 CB 1.557 23 residues pruned to eliminate duplicates Z: 57 41.055 2.308 0.848 0.476 0.875 0.589 CB 1.505 57 residues pruned to eliminate duplicates Z: 63 50.774 2.297 1.022 0.461 0.919 0.613 CB 1.572 63 residues pruned to eliminate duplicates Z: 57 43.149 2.295 0.992 0.448 0.875 0.536 CB 1.521 57 residues pruned to eliminate duplicates Z: 38 36.440 2.353 1.054 0.425 0.865 0.541 CB 1.550 38 residues pruned to eliminate duplicates Z: 57 40.996 2.309 0.851 0.468 0.875 0.554 CB 1.514 57 residues pruned to eliminate duplicates Z: 58 44.523 2.302 0.969 0.464 0.895 0.509 CB 1.508 58 residues pruned to eliminate duplicates Z: 46 35.873 2.272 0.966 0.445 0.867 0.533 CB 1.461 46 residues pruned to eliminate duplicates Z: 79 48.362 2.298 0.909 0.432 0.885 0.538 CB 1.514 79 residues pruned to eliminate duplicates Z: 46 34.949 2.253 1.080 0.435 0.867 0.667 CB 1.372 46 residues pruned to eliminate duplicates Z: 27 21.795 2.245 0.707 0.515 0.769 0.500 CB 1.429 27 residues pruned to eliminate duplicates Z: 49 34.313 2.262 0.872 0.494 0.854 0.625 CB 1.378 49 residues pruned to eliminate duplicates Z: 37 35.305 2.296 0.742 0.559 0.889 0.583 CB 1.563 37 residues pruned to eliminate duplicates Z: 57 37.472 2.286 0.950 0.475 0.804 0.607 CB 1.434 57 residues pruned to eliminate duplicates Z: 53 34.823 2.255 0.805 0.474 0.827 0.577 CB 1.473 53 residues pruned to eliminate duplicates Z: 7 9.332 2.051 0.862 0.570 0.833 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 37 35.979 2.278 0.883 0.525 0.889 0.667 CB 1.534 37 residues pruned to eliminate duplicates Z: 22 21.837 2.219 0.573 0.544 0.905 0.571 CB 1.445 22 residues pruned to eliminate duplicates Z: 58 41.391 2.281 0.910 0.488 0.877 0.561 CB 1.451 58 residues pruned to eliminate duplicates Z: 81 49.970 2.304 0.902 0.450 0.900 0.588 CB 1.491 81 residues pruned to eliminate duplicates Z: 19 27.692 2.291 0.935 0.594 0.833 0.667 CB 1.615 19 residues pruned to eliminate duplicates Z: 29 29.196 2.132 0.846 0.399 0.893 0.500 CB 1.746 29 residues pruned to eliminate duplicates Z: 12 22.543 2.309 0.868 0.539 0.818 0.545 CB 1.854 12 residues pruned to eliminate duplicates Z: 16 18.015 2.173 0.756 0.385 0.733 0.467 CA 1.878 16 residues pruned to eliminate duplicates Z: 15 14.339 2.137 0.651 0.408 0.714 0.429 CB 1.675 15 residues pruned to eliminate duplicates Z: 11 18.735 2.325 0.577 0.541 0.800 0.500 CB 1.940 11 residues pruned to eliminate duplicates Z: 29 24.469 2.145 0.803 0.356 0.821 0.500 CB 1.700 29 residues pruned to eliminate duplicates Z: 54 34.624 2.251 0.753 0.408 0.887 0.547 CB 1.497 54 residues pruned to eliminate duplicates Z: 37 29.972 2.245 0.743 0.386 0.889 0.500 CB 1.620 37 residues pruned to eliminate duplicates Z: 35 27.830 2.215 0.664 0.428 0.882 0.529 CB 1.582 35 residues pruned to eliminate duplicates Z: 30 22.073 2.001 0.786 0.324 0.828 0.414 CA 1.681 30 residues pruned to eliminate duplicates Z: 39 28.159 2.196 0.798 0.341 0.868 0.579 CB 1.585 39 residues pruned to eliminate duplicates Z: 69 37.277 2.201 0.841 0.350 0.882 0.500 CB 1.487 69 residues pruned to eliminate duplicates Z: 26 23.979 2.216 0.856 0.321 0.840 0.520 CB 1.691 26 residues pruned to eliminate duplicates Z: 24 26.840 2.218 0.912 0.353 0.913 0.522 CB 1.695 24 residues pruned to eliminate duplicates Z: 25 22.778 2.251 0.781 0.359 0.833 0.458 CB 1.619 25 residues pruned to eliminate duplicates Z: 23 27.035 2.144 0.796 0.440 0.955 0.591 CB 1.668 23 residues pruned to eliminate duplicates Z: 43 32.363 2.244 0.794 0.426 0.857 0.571 CB 1.563 43 residues pruned to eliminate duplicates Z: 26 27.715 2.235 1.022 0.398 0.840 0.560 CB 1.625 26 residues pruned to eliminate duplicates Z: 24 28.537 2.201 0.902 0.413 0.913 0.522 CB 1.704 24 residues pruned to eliminate duplicates Z: 23 31.336 2.256 1.006 0.405 0.909 0.591 CB 1.794 23 residues pruned to eliminate duplicates Z: 31 22.594 2.126 0.764 0.401 0.800 0.467 CB 1.526 31 residues pruned to eliminate duplicates Z: 25 27.615 2.228 1.028 0.361 0.917 0.500 CB 1.580 25 residues pruned to eliminate duplicates Z: 71 36.879 2.159 0.920 0.346 0.814 0.486 CB 1.544 71 residues pruned to eliminate duplicates Z: 55 34.474 2.197 0.920 0.375 0.889 0.519 CB 1.429 55 residues pruned to eliminate duplicates Z: 58 30.925 2.170 0.752 0.340 0.877 0.456 CB 1.463 58 residues pruned to eliminate duplicates Z: 54 37.055 2.239 0.963 0.366 0.906 0.472 CB 1.476 54 residues pruned to eliminate duplicates Z: 28 24.619 2.194 0.904 0.375 0.815 0.444 CB 1.591 28 residues pruned to eliminate duplicates Z: 25 30.489 2.226 0.989 0.415 0.917 0.500 CB 1.676 25 residues pruned to eliminate duplicates Z: 40 31.593 2.202 0.782 0.410 0.872 0.462 CB 1.625 40 residues pruned to eliminate duplicates Z: 27 27.821 2.221 1.029 0.419 0.808 0.538 CB 1.632 27 residues pruned to eliminate duplicates Z: 38 31.502 2.195 0.992 0.401 0.838 0.514 CB 1.568 38 residues pruned to eliminate duplicates Z: 50 32.763 2.208 0.884 0.390 0.796 0.510 CB 1.587 50 residues pruned to eliminate duplicates Z: 25 29.769 2.199 1.076 0.432 0.917 0.542 CB 1.559 25 residues pruned to eliminate duplicates Z: 23 12.205 2.037 0.739 0.304 0.727 0.409 CB 1.256 23 residues pruned to eliminate duplicates Z: 30 28.616 2.125 1.076 0.387 0.828 0.483 CB 1.640 30 residues pruned to eliminate duplicates Z: 14 13.263 2.119 0.654 0.434 0.846 0.462 CB 1.328 14 residues pruned to eliminate duplicates Z: 14 17.595 2.114 0.948 0.451 0.846 0.385 CB 1.473 14 residues pruned to eliminate duplicates Z: 30 19.300 2.091 0.662 0.293 0.897 0.552 CB 1.451 30 residues pruned to eliminate duplicates Z: 14 21.294 2.212 0.925 0.454 0.923 0.615 CB 1.575 14 residues pruned to eliminate duplicates Z: 33 28.005 2.235 0.810 0.424 0.938 0.531 CB 1.413 33 residues pruned to eliminate duplicates Z: 34 24.651 2.202 0.841 0.369 0.879 0.485 CB 1.387 34 residues pruned to eliminate duplicates Z: 22 16.831 2.020 0.826 0.354 0.762 0.524 CB 1.531 22 residues pruned to eliminate duplicates Z: 21 19.398 2.095 0.697 0.392 0.900 0.600 CB 1.520 21 residues pruned to eliminate duplicates Z: 28 23.766 2.214 0.870 0.350 0.889 0.630 CB 1.461 28 residues pruned to eliminate duplicates Z: 19 20.322 2.176 0.778 0.452 0.889 0.556 CB 1.463 19 residues pruned to eliminate duplicates Z: 38 25.698 2.155 0.888 0.345 0.865 0.541 CB 1.422 38 residues pruned to eliminate duplicates Z: 32 21.732 2.217 0.841 0.376 0.774 0.516 CB 1.411 32 residues pruned to eliminate duplicates Z: 15 12.789 2.176 0.714 0.269 0.857 0.429 CB 1.390 15 residues pruned to eliminate duplicates Z: 42 26.711 2.124 0.846 0.387 0.854 0.585 CB 1.405 37 residues pruned to eliminate duplicates Z: 7 12.284 2.172 0.720 0.394 1.000 0.333 CA 1.502 Z: 6 12.447 2.018 1.219 0.478 1.000 0.400 CB 1.272 6 residues pruned to eliminate duplicates Z: 16 15.991 2.210 0.872 0.312 0.867 0.533 CB 1.418 23 residues pruned to eliminate duplicates Z: 39 24.756 2.130 0.988 0.374 0.816 0.474 CB 1.331 39 residues pruned to eliminate duplicates Z: 76 52.495 2.255 0.882 0.536 0.920 0.587 CB 1.499 76 residues pruned to eliminate duplicates Z: 77 59.247 2.279 0.924 0.606 0.934 0.605 CB 1.500 77 residues pruned to eliminate duplicates Z: 69 54.355 2.288 0.867 0.613 0.941 0.544 CB 1.473 69 residues pruned to eliminate duplicates Z: 111 70.399 2.287 0.926 0.556 0.927 0.618 CB 1.557 95 residues pruned to eliminate duplicates Z: 21 55.030 2.365 1.127 0.901 1.000 0.850 CA 1.746 21 residues pruned to eliminate duplicates Z: 64 55.463 2.254 0.840 0.650 0.968 0.635 CB 1.513 64 residues pruned to eliminate duplicates Z: 58 59.476 2.324 0.788 0.697 0.982 0.667 CB 1.612 58 residues pruned to eliminate duplicates Z: 55 63.634 2.372 0.876 0.717 0.981 0.630 CB 1.629 55 residues pruned to eliminate duplicates Z: 43 68.471 2.469 0.976 0.807 0.952 0.786 CB 1.740 43 residues pruned to eliminate duplicates Z: 63 52.890 2.267 0.740 0.663 0.935 0.694 CB 1.564 63 residues pruned to eliminate duplicates Z: 57 57.431 2.310 0.867 0.690 0.946 0.589 CB 1.580 57 residues pruned to eliminate duplicates Z: 81 57.805 2.219 0.814 0.581 0.963 0.713 CB 1.543 81 residues pruned to eliminate duplicates Z: 53 47.694 2.305 0.705 0.628 0.904 0.615 CB 1.651 53 residues pruned to eliminate duplicates Z: 27 37.034 2.242 0.959 0.593 0.923 0.615 CB 1.639 27 residues pruned to eliminate duplicates Z: 27 35.168 2.210 1.003 0.597 0.885 0.615 CA 1.605 27 residues pruned to eliminate duplicates Z: 15 26.659 2.144 1.197 0.587 0.929 0.571 CB 1.499 15 residues pruned to eliminate duplicates Z: 14 28.498 2.100 1.140 0.631 1.000 0.769 CB 1.555 14 residues pruned to eliminate duplicates Z: 16 21.186 2.126 1.368 0.482 0.800 0.600 CB 1.384 16 residues pruned to eliminate duplicates Z: 32 31.359 2.200 0.964 0.466 0.871 0.645 CB 1.549 32 residues pruned to eliminate duplicates Z: 78 71.064 2.357 0.994 0.633 0.948 0.416 CB 1.605 78 residues pruned to eliminate duplicates Z: 27 32.961 2.268 1.071 0.452 0.885 0.654 CB 1.633 27 residues pruned to eliminate duplicates Z: 26 33.571 2.265 1.064 0.456 0.880 0.600 CB 1.708 26 residues pruned to eliminate duplicates Z: 25 36.522 2.320 1.129 0.480 0.917 0.667 CB 1.680 25 residues pruned to eliminate duplicates Z: 25 40.842 2.328 1.105 0.488 1.000 0.542 CB 1.723 25 residues pruned to eliminate duplicates Z: 78 69.901 2.357 0.991 0.636 0.935 0.610 CB 1.598 78 residues pruned to eliminate duplicates Z: 37 32.368 2.189 0.804 0.466 0.889 0.444 CB 1.591 37 residues pruned to eliminate duplicates Z: 107 47.488 2.238 0.762 0.409 0.868 0.519 CB 1.482 107 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 185 CC for partial structure against native data = 42.23 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.808, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 0.970, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.999, Connect. = 0.824 for dens.mod. cycle 4 = 0.300, Contrast = 1.023, Connect. = 0.826 for dens.mod. cycle 5 = 0.300, Contrast = 1.031, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 1.041, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 1.043, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 1.045, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 1.044, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1192 peaks > 0.5 sigma used to seed fragment search Space for about 387 unique residues taking solvent into account 242 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 33.922 2.375 0.455 0.915 1.000 0.737 CB 1.591 B: 21 32.330 2.352 0.408 0.916 1.000 0.950 CB 1.541 21 residues pruned to eliminate duplicates C: 21 40.651 2.364 0.753 0.901 1.000 0.850 CB 1.566 20 residues pruned to eliminate duplicates D: 20 37.196 2.388 0.661 0.920 1.000 0.895 CB 1.515 21 residues pruned to eliminate duplicates E: 21 34.450 2.285 0.787 0.906 1.000 0.700 CB 1.342 21 residues pruned to eliminate duplicates F: 15 16.890 2.300 0.181 0.875 0.929 0.714 CB 1.301 15 residues pruned to eliminate duplicates G: 46 33.056 2.261 0.933 0.444 0.889 0.600 CB 1.344 H: 21 55.926 2.348 1.192 0.870 1.000 0.600 CB 1.774 I: 21 47.182 2.350 1.107 0.825 1.000 0.800 CA 1.608 21 residues pruned to eliminate duplicates J: 21 51.650 2.373 1.291 0.836 0.900 0.700 CB 1.767 21 residues pruned to eliminate duplicates K: 21 54.562 2.359 1.435 0.874 0.900 0.600 CB 1.718 21 residues pruned to eliminate duplicates L: 19 44.821 2.471 0.977 0.920 1.000 0.778 CB 1.523 20 residues pruned to eliminate duplicates M: 22 53.219 2.281 1.215 0.882 1.000 0.714 CB 1.663 22 residues pruned to eliminate duplicates N: 131 74.649 2.297 0.994 0.525 0.915 0.531 CB 1.524 61 residues pruned to eliminate duplicates O: 20 44.461 2.378 1.120 0.908 1.000 0.421 CB 1.438 20 residues pruned to eliminate duplicates P: 19 58.745 2.470 1.316 0.907 0.944 0.722 CB 1.822 19 residues pruned to eliminate duplicates Q: 20 49.242 2.456 1.324 0.846 0.842 0.789 CA 1.746 20 residues pruned to eliminate duplicates R: 20 50.824 2.451 0.932 0.905 1.000 0.947 CA 1.752 20 residues pruned to eliminate duplicates S: 21 51.052 2.371 1.196 0.877 0.950 0.850 CA 1.676 21 residues pruned to eliminate duplicates T: 15 11.133 2.203 0.660 0.223 0.786 0.500 CB 1.432 15 residues pruned to eliminate duplicates U: 22 47.352 2.293 1.208 0.850 0.905 0.667 CA 1.672 22 residues pruned to eliminate duplicates V: 40 24.772 2.080 0.924 0.370 0.795 0.564 CB 1.434 15 residues pruned to eliminate duplicates W: 112 50.581 2.265 0.862 0.418 0.865 0.604 CB 1.433 57 residues pruned to eliminate duplicates X: 18 18.345 2.164 0.932 0.271 0.882 0.529 CB 1.563 18 residues pruned to eliminate duplicates Y: 24 41.071 2.332 0.994 0.522 1.000 0.696 CB 1.803 24 residues pruned to eliminate duplicates Z: 79 48.199 2.295 0.812 0.460 0.897 0.577 CB 1.524 79 residues pruned to eliminate duplicates Z: 12 18.383 2.291 0.698 0.534 0.818 0.455 CB 1.683 12 residues pruned to eliminate duplicates Z: 38 28.255 2.249 0.811 0.415 0.892 0.622 CB 1.397 38 residues pruned to eliminate duplicates Z: 20 36.246 2.359 0.691 0.906 1.000 0.842 CB 1.483 20 residues pruned to eliminate duplicates Z: 14 35.381 2.387 0.880 0.939 1.000 0.692 CB 1.519 14 residues pruned to eliminate duplicates Z: 21 58.121 2.340 1.229 0.909 1.000 0.650 CB 1.769 21 residues pruned to eliminate duplicates Z: 12 17.758 2.312 0.740 0.522 0.818 0.545 CB 1.593 12 residues pruned to eliminate duplicates Z: 37 33.790 2.200 0.778 0.475 0.972 0.528 CB 1.518 37 residues pruned to eliminate duplicates Z: 21 55.023 2.369 1.203 0.889 1.000 0.800 CB 1.697 21 residues pruned to eliminate duplicates Z: 86 69.080 2.335 1.006 0.609 0.953 0.565 CB 1.513 86 residues pruned to eliminate duplicates Z: 41 29.338 2.262 0.993 0.404 0.850 0.625 CB 1.340 41 residues pruned to eliminate duplicates Z: 38 31.172 2.232 0.849 0.365 0.892 0.459 CB 1.609 38 residues pruned to eliminate duplicates Z: 14 17.061 2.119 0.680 0.481 0.923 0.615 CB 1.467 14 residues pruned to eliminate duplicates Z: 27 31.729 2.332 0.826 0.454 0.923 0.500 CB 1.660 27 residues pruned to eliminate duplicates Z: 21 47.856 2.336 1.141 0.888 0.900 0.750 CB 1.713 21 residues pruned to eliminate duplicates Z: 24 28.271 2.188 0.835 0.400 0.957 0.478 CB 1.706 24 residues pruned to eliminate duplicates Z: 91 59.784 2.249 0.933 0.582 0.922 0.533 CB 1.453 91 residues pruned to eliminate duplicates Z: 19 42.465 2.455 0.867 0.912 1.000 0.556 CB 1.546 19 residues pruned to eliminate duplicates Z: 25 36.580 2.283 1.009 0.507 0.958 0.708 CB 1.687 25 residues pruned to eliminate duplicates Z: 21 39.979 2.334 0.992 0.890 0.950 0.700 CB 1.456 21 residues pruned to eliminate duplicates Z: 29 22.055 2.111 0.931 0.346 0.821 0.464 CB 1.472 29 residues pruned to eliminate duplicates Z: 11 26.851 2.376 1.386 0.902 1.000 0.700 CB 1.068 11 residues pruned to eliminate duplicates Z: 79 75.199 2.355 1.015 0.639 0.962 0.590 CB 1.639 79 residues pruned to eliminate duplicates Z: 22 17.979 2.120 0.606 0.308 0.905 0.619 CB 1.576 22 residues pruned to eliminate duplicates Z: 11 21.789 2.388 0.687 0.591 0.900 0.700 CB 1.742 11 residues pruned to eliminate duplicates Z: 21 39.272 2.387 0.771 0.857 0.900 0.750 CA 1.701 21 residues pruned to eliminate duplicates Z: 22 12.867 1.791 0.612 0.387 0.952 0.571 CB 1.152 22 residues pruned to eliminate duplicates Z: 21 55.201 2.367 1.249 0.907 0.950 0.650 CB 1.734 21 residues pruned to eliminate duplicates Z: 21 21.710 2.130 0.949 0.473 0.950 0.500 CB 1.265 21 residues pruned to eliminate duplicates Z: 25 27.902 2.269 0.845 0.426 0.875 0.583 CB 1.679 25 residues pruned to eliminate duplicates Z: 36 25.769 2.243 0.769 0.368 0.829 0.457 CB 1.527 36 residues pruned to eliminate duplicates Z: 11 6.342 1.940 0.522 0.408 0.700 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 170 77.695 2.275 0.948 0.522 0.882 0.568 CB 1.497 158 residues pruned to eliminate duplicates Z: 32 29.222 2.276 0.905 0.415 0.903 0.548 CB 1.465 32 residues pruned to eliminate duplicates Z: 37 26.683 2.164 0.838 0.387 0.861 0.472 CB 1.464 37 residues pruned to eliminate duplicates Z: 64 43.070 2.278 0.874 0.412 0.905 0.587 CB 1.541 64 residues pruned to eliminate duplicates Z: 45 35.930 2.263 1.004 0.463 0.909 0.614 CB 1.364 45 residues pruned to eliminate duplicates Z: 9 6.811 1.980 0.357 0.585 0.750 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 11 26.463 2.395 0.465 0.915 1.000 0.800 CB 1.686 11 residues pruned to eliminate duplicates Z: 53 30.220 2.263 0.768 0.416 0.846 0.558 CB 1.350 53 residues pruned to eliminate duplicates Z: 21 45.468 2.311 0.866 0.892 1.000 0.800 CA 1.693 21 residues pruned to eliminate duplicates Z: 62 37.677 2.261 0.990 0.432 0.836 0.557 CB 1.376 58 residues pruned to eliminate duplicates Z: 23 15.671 1.989 0.617 0.287 0.909 0.500 CB 1.453 23 residues pruned to eliminate duplicates Z: 87 44.265 2.243 0.767 0.423 0.872 0.547 CB 1.497 87 residues pruned to eliminate duplicates Z: 58 33.647 2.198 0.926 0.373 0.877 0.579 CB 1.375 58 residues pruned to eliminate duplicates Z: 8 4.492 1.844 0.613 0.516 0.714 0.429 CB 0.787 Z: 7 7.124 1.907 0.501 0.581 0.833 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 21 18.084 2.209 0.593 0.385 0.850 0.500 CB 1.527 21 residues pruned to eliminate duplicates Z: 20 37.660 2.357 0.763 0.900 1.000 0.737 CB 1.484 20 residues pruned to eliminate duplicates Z: 21 49.829 2.312 1.116 0.920 0.950 0.750 CB 1.689 21 residues pruned to eliminate duplicates Z: 14 12.215 1.813 0.594 0.535 0.846 0.538 CB 1.339 Z: 6 6.265 2.014 0.917 0.379 0.800 0.400 CB 1.031 Z: 21 45.770 2.352 1.184 0.906 0.850 0.750 CB 1.668 21 residues pruned to eliminate duplicates Z: 6 2.424 1.398 0.248 0.774 0.800 0.600 CB 0.610 Z: 25 37.387 2.273 1.075 0.494 0.958 0.583 CB 1.698 25 residues pruned to eliminate duplicates Z: 7 9.028 1.778 0.551 0.639 0.833 0.500 CA 1.408 7 residues pruned to eliminate duplicates Z: 7 3.640 1.818 0.803 0.361 0.667 0.667 CB 0.789 Z: 6 9.856 1.776 0.536 0.803 1.000 1.000 CA 1.240 6 residues pruned to eliminate duplicates Z: 29 24.562 2.166 0.738 0.496 0.893 0.643 CB 1.386 29 residues pruned to eliminate duplicates Z: 8 5.556 1.856 0.234 0.330 1.000 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 48 70.985 2.427 1.129 0.780 0.979 0.617 CB 1.599 48 residues pruned to eliminate duplicates Z: 7 7.975 2.045 0.279 0.752 1.000 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 9 13.921 1.924 0.553 0.669 1.000 1.000 N 1.409 Z: 63 48.144 2.295 0.968 0.451 0.935 0.613 CB 1.522 63 residues pruned to eliminate duplicates Z: 56 33.876 2.258 0.802 0.457 0.836 0.509 CB 1.403 56 residues pruned to eliminate duplicates Z: 27 30.286 2.266 0.989 0.429 0.885 0.615 CB 1.602 27 residues pruned to eliminate duplicates Z: 22 36.528 2.366 1.065 0.486 0.905 0.667 CB 1.828 22 residues pruned to eliminate duplicates Z: 64 53.416 2.227 0.873 0.666 0.889 0.571 CB 1.556 64 residues pruned to eliminate duplicates Z: 14 13.321 2.113 0.807 0.446 0.769 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 8 5.511 1.923 -0.017 0.365 0.857 0.429 CB 1.487 Z: 23 18.313 2.087 0.729 0.332 0.864 0.455 CB 1.506 23 residues pruned to eliminate duplicates Z: 78 42.659 2.232 0.834 0.439 0.870 0.636 CB 1.454 84 residues pruned to eliminate duplicates Z: 31 33.730 2.318 1.107 0.472 0.867 0.567 CB 1.497 31 residues pruned to eliminate duplicates Z: 38 37.454 2.299 1.122 0.485 0.892 0.676 CB 1.437 38 residues pruned to eliminate duplicates Z: 12 8.266 1.888 0.460 0.306 0.727 0.364 N 1.543 12 residues pruned to eliminate duplicates Z: 28 23.793 2.188 0.730 0.445 0.815 0.630 CB 1.572 28 residues pruned to eliminate duplicates Z: 74 42.150 2.206 0.867 0.423 0.904 0.616 CB 1.436 74 residues pruned to eliminate duplicates Z: 85 65.137 2.275 1.026 0.602 0.917 0.548 CB 1.527 85 residues pruned to eliminate duplicates Z: 9 9.966 1.772 0.943 0.487 0.875 0.750 CB 1.184 9 residues pruned to eliminate duplicates Z: 23 19.435 2.042 0.860 0.471 0.864 0.591 CB 1.301 23 residues pruned to eliminate duplicates Z: 39 29.186 2.263 0.778 0.420 0.895 0.605 CB 1.430 39 residues pruned to eliminate duplicates Z: 55 36.942 2.237 0.754 0.420 0.907 0.481 CB 1.535 55 residues pruned to eliminate duplicates Z: 7 11.879 1.777 0.865 0.640 1.000 0.333 CB 1.284 7 residues pruned to eliminate duplicates Z: 11 24.167 2.403 0.847 0.921 1.000 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 9 8.928 1.881 0.748 0.559 0.875 0.750 CB 1.036 Z: 9 6.490 1.733 0.474 0.548 0.750 0.500 N 1.143 Z: 9 3.387 1.738 0.195 0.377 0.625 0.500 N 1.052 Z: 7 4.960 1.747 0.595 0.285 0.833 0.667 O 1.111 7 residues pruned to eliminate duplicates Z: 57 38.569 2.293 0.888 0.489 0.857 0.643 CB 1.404 57 residues pruned to eliminate duplicates Z: 12 14.988 2.044 0.627 0.536 0.909 0.636 CB 1.442 9 residues pruned to eliminate duplicates Z: 10 18.236 2.130 0.624 0.537 1.000 0.444 CA 1.695 10 residues pruned to eliminate duplicates 7 1.377 1.416 0.115 0.257 0.500 0.333 CB 0.940 ? 6 1.452 1.554 -0.077 0.298 0.800 0.400 CB 0.709 ? Z: 36 24.394 2.150 0.761 0.397 0.886 0.486 CB 1.370 36 residues pruned to eliminate duplicates Z: 44 23.100 2.125 0.607 0.370 0.791 0.535 CB 1.500 44 residues pruned to eliminate duplicates Z: 11 15.009 1.986 1.213 0.538 0.900 0.500 CB 1.156 Z: 8 6.015 1.426 1.059 0.586 0.714 0.571 C 0.998 8 residues pruned to eliminate duplicates Z: 28 15.534 1.937 0.594 0.410 0.815 0.593 CB 1.306 28 residues pruned to eliminate duplicates Z: 6 7.487 1.661 0.467 0.771 1.000 1.000 CA 1.081 6 residues pruned to eliminate duplicates Z: 19 19.864 2.015 0.853 0.459 0.889 0.500 CB 1.472 30 residues pruned to eliminate duplicates Z: 100 39.958 2.173 0.751 0.401 0.848 0.515 CB 1.380 100 residues pruned to eliminate duplicates Z: 38 29.913 2.242 0.884 0.463 0.892 0.703 CB 1.355 38 residues pruned to eliminate duplicates Z: 21 49.002 2.322 1.096 0.895 1.000 0.800 CA 1.613 21 residues pruned to eliminate duplicates Z: 25 21.677 2.123 0.726 0.458 0.792 0.458 CB 1.592 25 residues pruned to eliminate duplicates Z: 135 73.693 2.287 0.927 0.557 0.903 0.567 CB 1.512 135 residues pruned to eliminate duplicates Z: 47 62.075 2.351 1.134 0.745 0.957 0.609 CB 1.533 47 residues pruned to eliminate duplicates Z: 19 20.211 2.263 0.979 0.425 0.889 0.500 CB 1.294 19 residues pruned to eliminate duplicates 6 1.549 1.801 0.711 0.573 0.800 0.600 CB 0.262 ? Z: 6 4.666 1.698 0.168 0.534 0.800 0.400 CA 1.272 Z: 45 29.344 2.252 0.683 0.407 0.818 0.500 CB 1.573 45 residues pruned to eliminate duplicates Z: 59 45.634 2.279 0.875 0.533 0.897 0.534 CB 1.514 59 residues pruned to eliminate duplicates Z: 12 12.936 1.922 0.791 0.515 1.000 0.545 CB 1.116 12 residues pruned to eliminate duplicates Z: 56 66.311 2.342 0.997 0.709 1.000 0.600 CB 1.581 56 residues pruned to eliminate duplicates Z: 54 49.210 2.238 0.998 0.545 0.906 0.623 CB 1.598 54 residues pruned to eliminate duplicates Z: 9 16.193 2.192 0.771 0.554 0.875 0.625 CB 1.599 9 residues pruned to eliminate duplicates Z: 23 22.078 2.148 0.896 0.365 0.909 0.545 CB 1.470 23 residues pruned to eliminate duplicates Z: 6 3.181 1.279 1.132 0.499 0.800 0.600 CB 0.653 Z: 9 5.852 1.547 0.282 0.416 1.000 0.625 N 1.139 9 residues pruned to eliminate duplicates Z: 21 12.461 1.823 0.492 0.469 0.850 0.600 CB 1.244 30 residues pruned to eliminate duplicates Z: 43 32.806 2.164 0.601 0.619 0.952 0.571 CB 1.371 43 residues pruned to eliminate duplicates Z: 10 4.719 1.650 0.725 0.225 0.667 0.667 CB 1.145 Z: 8 4.049 1.599 0.595 0.351 0.714 0.714 CB 0.987 Z: 18 35.908 2.451 0.771 0.660 1.000 0.412 CB 1.730 18 residues pruned to eliminate duplicates Z: 7 5.805 1.728 0.391 0.399 0.833 0.500 O 1.317 10 residues pruned to eliminate duplicates Z: 57 37.956 2.293 0.798 0.495 0.875 0.571 CB 1.413 57 residues pruned to eliminate duplicates Z: 6 4.317 1.804 0.522 0.428 0.600 0.400 N 1.263 6 residues pruned to eliminate duplicates Z: 96 66.829 2.290 0.945 0.568 0.937 0.653 CB 1.538 96 residues pruned to eliminate duplicates Z: 56 52.828 2.247 0.870 0.684 0.945 0.691 CB 1.514 56 residues pruned to eliminate duplicates Z: 54 71.943 2.369 1.008 0.780 1.000 0.679 CB 1.623 54 residues pruned to eliminate duplicates Z: 6 3.847 1.287 0.320 0.582 1.000 0.600 N 0.935 Z: 6 4.241 1.626 0.459 0.500 0.800 0.400 CB 0.999 Using tripeptides from previous cycle as seeds Z: 6 6.483 1.766 0.701 0.385 1.000 0.800 CA 1.090 6 residues pruned to eliminate duplicates Z: 34 21.642 2.161 0.887 0.381 0.788 0.485 CB 1.332 34 residues pruned to eliminate duplicates Z: 53 52.223 2.278 1.046 0.538 0.942 0.538 CB 1.588 53 residues pruned to eliminate duplicates Z: 22 20.249 2.171 0.735 0.338 0.905 0.667 CB 1.547 22 residues pruned to eliminate duplicates Z: 17 14.198 2.162 0.817 0.247 0.812 0.500 CB 1.489 17 residues pruned to eliminate duplicates Z: 37 28.246 2.157 1.033 0.429 0.861 0.583 CB 1.341 37 residues pruned to eliminate duplicates Z: 50 33.340 2.149 0.895 0.406 0.918 0.510 CB 1.406 50 residues pruned to eliminate duplicates Z: 38 27.997 2.166 0.986 0.391 0.892 0.514 CB 1.347 38 residues pruned to eliminate duplicates Z: 19 13.162 1.915 0.895 0.299 0.889 0.389 CB 1.203 19 residues pruned to eliminate duplicates Z: 68 62.456 2.329 0.909 0.625 0.970 0.582 CB 1.572 68 residues pruned to eliminate duplicates Z: 73 60.757 2.292 0.906 0.598 0.958 0.611 CB 1.559 73 residues pruned to eliminate duplicates Z: 74 56.885 2.265 0.890 0.580 0.945 0.603 CB 1.524 74 residues pruned to eliminate duplicates Z: 57 61.133 2.327 0.847 0.709 0.964 0.625 CB 1.630 57 residues pruned to eliminate duplicates Z: 57 60.949 2.321 0.858 0.691 0.982 0.571 CB 1.614 57 residues pruned to eliminate duplicates Z: 62 54.816 2.258 0.822 0.701 0.934 0.639 CB 1.520 62 residues pruned to eliminate duplicates Z: 54 48.704 2.271 0.806 0.662 0.925 0.679 CB 1.518 54 residues pruned to eliminate duplicates Z: 58 60.799 2.319 0.842 0.720 0.965 0.632 CB 1.602 58 residues pruned to eliminate duplicates Z: 43 69.185 2.509 0.938 0.808 0.976 0.762 CB 1.720 43 residues pruned to eliminate duplicates Z: 44 64.934 2.441 0.954 0.781 0.977 0.721 CB 1.660 44 residues pruned to eliminate duplicates Z: 55 58.368 2.340 0.783 0.725 0.963 0.667 CB 1.614 55 residues pruned to eliminate duplicates Z: 54 64.009 2.382 0.916 0.716 0.981 0.660 CB 1.616 54 residues pruned to eliminate duplicates Z: 57 60.750 2.318 0.794 0.721 1.000 0.625 CB 1.598 57 residues pruned to eliminate duplicates Z: 63 50.072 2.184 0.789 0.647 0.919 0.677 CB 1.544 63 residues pruned to eliminate duplicates Z: 30 70.245 2.548 1.178 0.830 0.931 0.621 CB 1.898 30 residues pruned to eliminate duplicates Z: 55 62.042 2.372 0.821 0.724 0.963 0.667 CB 1.658 55 residues pruned to eliminate duplicates Z: 55 64.750 2.360 0.985 0.710 0.981 0.574 CB 1.584 55 residues pruned to eliminate duplicates Z: 59 57.815 2.295 0.892 0.690 0.966 0.655 CB 1.521 59 residues pruned to eliminate duplicates Z: 98 58.741 2.210 0.862 0.550 0.907 0.546 CB 1.521 98 residues pruned to eliminate duplicates Z: 57 65.613 2.342 0.974 0.698 1.000 0.607 CB 1.583 57 residues pruned to eliminate duplicates Z: 56 62.879 2.343 0.936 0.716 0.945 0.600 CB 1.626 56 residues pruned to eliminate duplicates Z: 30 70.259 2.537 1.300 0.829 0.931 0.690 CB 1.806 30 residues pruned to eliminate duplicates Z: 57 66.190 2.315 1.061 0.721 0.964 0.625 CB 1.574 57 residues pruned to eliminate duplicates Z: 60 58.059 2.301 0.882 0.685 0.966 0.644 CB 1.524 60 residues pruned to eliminate duplicates Z: 55 65.219 2.365 0.951 0.728 0.981 0.667 CB 1.596 55 residues pruned to eliminate duplicates Z: 56 59.839 2.334 0.885 0.695 0.964 0.655 CB 1.593 56 residues pruned to eliminate duplicates Z: 57 59.089 2.308 0.861 0.688 0.982 0.554 CB 1.576 57 residues pruned to eliminate duplicates Z: 55 63.994 2.357 0.962 0.709 0.963 0.593 CB 1.618 55 residues pruned to eliminate duplicates Z: 83 64.169 2.291 0.934 0.588 0.951 0.573 CB 1.544 83 residues pruned to eliminate duplicates Z: 55 63.831 2.358 0.937 0.732 0.944 0.648 CB 1.635 55 residues pruned to eliminate duplicates Z: 42 72.573 2.472 1.076 0.826 1.000 0.683 CB 1.666 42 residues pruned to eliminate duplicates Z: 58 62.144 2.303 1.030 0.683 0.982 0.579 CB 1.515 58 residues pruned to eliminate duplicates Z: 54 71.910 2.385 1.028 0.742 1.000 0.623 CB 1.644 54 residues pruned to eliminate duplicates Z: 57 59.121 2.315 0.871 0.681 0.982 0.554 CB 1.572 57 residues pruned to eliminate duplicates Z: 54 63.380 2.372 0.972 0.702 0.962 0.604 CB 1.609 54 residues pruned to eliminate duplicates Z: 59 62.357 2.280 0.981 0.684 0.983 0.638 CB 1.558 59 residues pruned to eliminate duplicates Z: 44 68.472 2.440 1.078 0.801 0.953 0.674 CB 1.660 44 residues pruned to eliminate duplicates Z: 57 61.520 2.317 0.980 0.700 0.964 0.518 CB 1.548 57 residues pruned to eliminate duplicates Z: 55 67.124 2.361 1.009 0.733 0.981 0.556 CB 1.591 55 residues pruned to eliminate duplicates Z: 55 62.487 2.354 0.969 0.729 0.963 0.611 CB 1.550 55 residues pruned to eliminate duplicates Z: 84 68.092 2.333 0.955 0.623 0.928 0.530 CB 1.573 84 residues pruned to eliminate duplicates Z: 62 59.880 2.277 0.958 0.717 0.951 0.639 CB 1.487 62 residues pruned to eliminate duplicates Z: 57 55.340 2.290 0.929 0.675 0.946 0.464 CB 1.506 57 residues pruned to eliminate duplicates Z: 54 61.418 2.373 0.964 0.733 0.962 0.642 CB 1.526 54 residues pruned to eliminate duplicates Z: 86 64.338 2.321 0.893 0.616 0.918 0.541 CB 1.550 86 residues pruned to eliminate duplicates Z: 64 60.283 2.264 0.960 0.711 0.937 0.603 CB 1.509 64 residues pruned to eliminate duplicates Z: 56 65.490 2.324 1.039 0.730 0.982 0.545 CB 1.543 56 residues pruned to eliminate duplicates Z: 31 19.713 2.075 0.530 0.509 0.833 0.500 CB 1.348 31 residues pruned to eliminate duplicates Z: 54 65.888 2.367 0.991 0.738 0.981 0.528 CB 1.582 54 residues pruned to eliminate duplicates Z: 60 60.857 2.280 1.002 0.679 0.966 0.627 CB 1.523 60 residues pruned to eliminate duplicates Z: 58 63.479 2.298 1.060 0.684 0.982 0.579 CB 1.526 58 residues pruned to eliminate duplicates Z: 34 22.351 2.018 0.699 0.564 0.909 0.576 CB 1.173 34 residues pruned to eliminate duplicates Z: 26 23.940 2.091 0.593 0.522 0.960 0.520 CB 1.466 26 residues pruned to eliminate duplicates Z: 55 64.143 2.350 0.941 0.738 0.981 0.574 CB 1.574 55 residues pruned to eliminate duplicates Z: 78 73.967 2.364 1.042 0.649 0.948 0.584 CB 1.603 78 residues pruned to eliminate duplicates Z: 86 67.976 2.324 0.990 0.610 0.953 0.576 CB 1.506 86 residues pruned to eliminate duplicates Z: 78 74.262 2.360 1.052 0.658 0.961 0.532 CB 1.570 78 residues pruned to eliminate duplicates Z: 79 74.384 2.358 1.029 0.644 0.949 0.603 CB 1.622 79 residues pruned to eliminate duplicates Z: 26 34.260 2.283 1.066 0.492 0.880 0.560 CB 1.665 26 residues pruned to eliminate duplicates Z: 26 37.060 2.315 1.062 0.480 0.960 0.560 CB 1.650 26 residues pruned to eliminate duplicates Z: 75 49.187 2.261 0.938 0.449 0.892 0.595 CB 1.542 75 residues pruned to eliminate duplicates Z: 97 66.839 2.287 1.015 0.556 0.906 0.583 CB 1.548 97 residues pruned to eliminate duplicates Z: 78 76.223 2.357 1.100 0.650 0.948 0.571 CB 1.610 78 residues pruned to eliminate duplicates Z: 78 75.711 2.354 1.083 0.658 0.948 0.506 CB 1.602 78 residues pruned to eliminate duplicates Z: 25 37.283 2.317 1.007 0.514 0.917 0.750 CB 1.760 25 residues pruned to eliminate duplicates Z: 26 36.114 2.277 1.146 0.488 0.880 0.680 CB 1.701 26 residues pruned to eliminate duplicates Z: 29 35.765 2.211 0.954 0.488 1.000 0.607 CB 1.583 29 residues pruned to eliminate duplicates Z: 79 74.844 2.370 1.057 0.634 0.962 0.526 CB 1.595 79 residues pruned to eliminate duplicates Z: 48 37.974 2.222 1.023 0.377 0.915 0.532 CB 1.536 48 residues pruned to eliminate duplicates Z: 24 38.564 2.370 1.160 0.491 0.913 0.609 CB 1.736 24 residues pruned to eliminate duplicates Z: 23 41.891 2.386 1.148 0.510 0.955 0.591 CB 1.807 23 residues pruned to eliminate duplicates Z: 124 79.669 2.324 1.016 0.559 0.951 0.593 CB 1.522 124 residues pruned to eliminate duplicates Z: 52 46.497 2.284 0.901 0.506 0.941 0.549 CB 1.585 52 residues pruned to eliminate duplicates Z: 53 34.346 2.174 0.929 0.395 0.865 0.500 CB 1.466 53 residues pruned to eliminate duplicates Z: 84 68.581 2.336 0.939 0.608 0.940 0.530 CB 1.596 84 residues pruned to eliminate duplicates Z: 132 70.866 2.298 0.915 0.520 0.901 0.557 CB 1.531 132 residues pruned to eliminate duplicates Z: 77 68.807 2.348 1.043 0.637 0.934 0.421 CB 1.550 77 residues pruned to eliminate duplicates Z: 81 50.731 2.306 0.931 0.447 0.887 0.475 CB 1.515 86 residues pruned to eliminate duplicates Z: 8 12.456 1.667 0.857 0.611 1.000 1.000 O 1.369 8 residues pruned to eliminate duplicates Z: 21 22.681 2.284 1.241 0.353 0.850 0.600 CB 1.366 21 residues pruned to eliminate duplicates Z: 82 49.474 2.278 0.901 0.451 0.901 0.593 CB 1.481 82 residues pruned to eliminate duplicates Z: 42 28.466 2.227 0.895 0.344 0.854 0.512 CB 1.463 42 residues pruned to eliminate duplicates Z: 20 20.897 2.301 0.973 0.373 0.842 0.579 CB 1.435 20 residues pruned to eliminate duplicates Z: 99 77.339 2.343 1.093 0.587 0.949 0.622 CB 1.545 99 residues pruned to eliminate duplicates Z: 57 42.293 2.290 0.941 0.472 0.893 0.625 CB 1.465 57 residues pruned to eliminate duplicates Z: 6 4.479 1.720 0.041 0.369 1.000 1.000 CA 1.287 6 residues pruned to eliminate duplicates Z: 57 37.944 2.314 0.913 0.463 0.821 0.571 CB 1.448 57 residues pruned to eliminate duplicates Z: 58 39.100 2.240 0.913 0.454 0.860 0.526 CB 1.474 58 residues pruned to eliminate duplicates Z: 6 4.584 1.868 1.086 0.406 0.800 0.600 CB 0.726 6 residues pruned to eliminate duplicates Z: 53 38.071 2.278 0.930 0.467 0.885 0.615 CB 1.404 53 residues pruned to eliminate duplicates Z: 82 43.112 2.271 0.814 0.401 0.877 0.568 CB 1.473 82 residues pruned to eliminate duplicates Z: 58 39.890 2.291 0.843 0.469 0.877 0.596 CB 1.472 58 residues pruned to eliminate duplicates Z: 85 54.749 2.283 0.877 0.479 0.940 0.583 CB 1.515 85 residues pruned to eliminate duplicates Z: 59 35.309 2.267 0.773 0.436 0.879 0.500 CB 1.402 59 residues pruned to eliminate duplicates Z: 69 50.822 2.305 0.989 0.464 0.912 0.574 CB 1.529 69 residues pruned to eliminate duplicates Z: 57 36.711 2.274 0.786 0.464 0.875 0.625 CB 1.433 57 residues pruned to eliminate duplicates Z: 58 39.914 2.284 0.935 0.466 0.895 0.526 CB 1.385 58 residues pruned to eliminate duplicates Z: 82 46.327 2.300 0.846 0.430 0.889 0.617 CB 1.467 82 residues pruned to eliminate duplicates Z: 58 42.008 2.294 1.035 0.456 0.877 0.614 CB 1.421 58 residues pruned to eliminate duplicates Z: 54 39.456 2.294 0.886 0.452 0.906 0.509 CB 1.454 54 residues pruned to eliminate duplicates Z: 78 44.550 2.246 0.829 0.405 0.896 0.545 CB 1.524 78 residues pruned to eliminate duplicates Z: 20 16.667 2.122 0.662 0.448 0.895 0.526 CB 1.279 20 residues pruned to eliminate duplicates Z: 57 37.161 2.277 0.842 0.472 0.875 0.554 CB 1.392 57 residues pruned to eliminate duplicates Z: 60 35.335 2.242 0.856 0.438 0.864 0.576 CB 1.364 60 residues pruned to eliminate duplicates Z: 56 40.994 2.317 0.871 0.479 0.891 0.636 CB 1.462 56 residues pruned to eliminate duplicates Z: 81 42.859 2.286 0.816 0.410 0.850 0.562 CB 1.493 81 residues pruned to eliminate duplicates Z: 49 37.283 2.310 0.786 0.488 0.917 0.604 CB 1.440 49 residues pruned to eliminate duplicates Z: 112 45.928 2.259 0.812 0.395 0.820 0.550 CB 1.451 112 residues pruned to eliminate duplicates Z: 56 40.663 2.314 0.929 0.475 0.891 0.618 CB 1.414 56 residues pruned to eliminate duplicates Z: 45 34.686 2.256 0.961 0.445 0.909 0.568 CB 1.377 45 residues pruned to eliminate duplicates Z: 18 13.082 2.102 0.455 0.498 0.824 0.471 CB 1.262 18 residues pruned to eliminate duplicates Z: 48 33.260 2.170 0.962 0.465 0.894 0.574 CB 1.320 48 residues pruned to eliminate duplicates Z: 55 30.036 2.220 0.898 0.420 0.815 0.556 CB 1.294 55 residues pruned to eliminate duplicates Z: 15 14.163 2.113 0.729 0.535 0.786 0.500 CB 1.273 15 residues pruned to eliminate duplicates Z: 22 20.943 2.135 0.869 0.495 0.857 0.667 CB 1.343 22 residues pruned to eliminate duplicates Z: 20 24.742 2.167 0.844 0.572 0.895 0.579 CB 1.480 20 residues pruned to eliminate duplicates Z: 21 20.246 2.100 0.799 0.509 0.900 0.500 CB 1.320 21 residues pruned to eliminate duplicates Z: 57 42.086 2.285 0.933 0.492 0.875 0.589 CB 1.467 56 residues pruned to eliminate duplicates Z: 6 5.723 1.786 0.710 0.283 0.800 0.400 C 1.337 Z: 6 4.444 1.532 0.566 0.393 0.800 0.200 O 1.160 6 residues pruned to eliminate duplicates Z: 42 33.325 2.249 0.709 0.445 0.878 0.585 CB 1.631 42 residues pruned to eliminate duplicates Z: 112 51.219 2.242 0.825 0.399 0.901 0.541 CB 1.468 112 residues pruned to eliminate duplicates Z: 58 39.569 2.280 1.014 0.450 0.860 0.561 CB 1.397 58 residues pruned to eliminate duplicates Z: 9 3.862 1.791 0.350 0.094 0.875 0.375 CB 1.086 9 residues pruned to eliminate duplicates Z: 68 31.942 2.251 0.656 0.355 0.836 0.433 CB 1.465 68 residues pruned to eliminate duplicates Z: 75 36.494 2.209 0.657 0.393 0.878 0.554 CB 1.477 75 residues pruned to eliminate duplicates Z: 26 23.810 2.225 0.755 0.371 0.880 0.520 CB 1.592 26 residues pruned to eliminate duplicates Z: 90 48.617 2.209 0.950 0.442 0.865 0.573 CB 1.468 75 residues pruned to eliminate duplicates Z: 6 2.357 1.440 -0.018 0.359 1.000 0.400 CA 0.868 6 residues pruned to eliminate duplicates Z: 35 26.840 2.210 0.632 0.362 0.912 0.412 CB 1.624 35 residues pruned to eliminate duplicates Z: 47 28.533 2.176 0.709 0.427 0.848 0.478 CB 1.440 47 residues pruned to eliminate duplicates Z: 53 34.144 2.252 0.838 0.341 0.904 0.519 CB 1.504 53 residues pruned to eliminate duplicates Z: 36 31.438 2.266 0.855 0.416 0.886 0.571 CB 1.558 36 residues pruned to eliminate duplicates Z: 35 26.287 2.236 0.690 0.375 0.853 0.618 CB 1.599 35 residues pruned to eliminate duplicates Z: 43 32.084 2.237 0.786 0.405 0.905 0.476 CB 1.513 40 residues pruned to eliminate duplicates Z: 7 7.064 1.791 0.484 0.340 1.000 0.667 CA 1.292 7 residues pruned to eliminate duplicates Z: 25 25.094 2.171 0.873 0.407 0.833 0.542 CB 1.667 25 residues pruned to eliminate duplicates Z: 58 31.954 2.175 0.802 0.379 0.877 0.561 CB 1.400 58 residues pruned to eliminate duplicates Z: 61 36.337 2.172 0.816 0.442 0.867 0.567 CB 1.457 43 residues pruned to eliminate duplicates Z: 6 4.189 1.464 0.797 0.441 0.800 0.600 N 0.945 6 residues pruned to eliminate duplicates Z: 29 25.591 2.227 0.953 0.366 0.857 0.571 CB 1.499 29 residues pruned to eliminate duplicates Z: 23 33.545 2.274 0.993 0.474 0.909 0.545 CB 1.783 23 residues pruned to eliminate duplicates Z: 25 33.353 2.260 1.086 0.434 0.917 0.542 CB 1.687 25 residues pruned to eliminate duplicates Z: 159 81.833 2.304 0.931 0.522 0.924 0.519 CB 1.549 159 residues pruned to eliminate duplicates Z: 85 46.475 2.237 1.011 0.393 0.881 0.548 CB 1.433 85 residues pruned to eliminate duplicates Z: 40 35.712 2.204 1.026 0.448 0.872 0.590 CB 1.550 40 residues pruned to eliminate duplicates Z: 44 33.893 2.210 0.867 0.444 0.837 0.581 CB 1.585 44 residues pruned to eliminate duplicates Z: 9 6.319 1.992 0.545 0.332 0.750 0.500 CB 1.163 Z: 6 3.409 1.694 0.401 0.405 0.600 0.400 CA 1.182 Z: 7 7.384 1.517 1.184 0.529 1.000 0.500 O 0.884 7 residues pruned to eliminate duplicates Z: 11 13.628 2.160 0.671 0.409 0.900 0.400 CB 1.459 11 residues pruned to eliminate duplicates Z: 35 25.605 2.164 0.853 0.383 0.912 0.559 CB 1.361 35 residues pruned to eliminate duplicates Z: 39 25.135 2.158 0.727 0.354 0.895 0.500 CB 1.432 33 residues pruned to eliminate duplicates Z: 6 4.467 1.953 0.576 0.326 0.600 0.400 CA 1.309 6 residues pruned to eliminate duplicates Z: 46 26.195 2.039 0.699 0.439 0.844 0.489 CB 1.422 46 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 190 CC for partial structure against native data = 43.61 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.691, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.807, Connect. = 0.802 for dens.mod. cycle 2 = 0.300, Contrast = 0.972, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 1.006, Connect. = 0.827 for dens.mod. cycle 4 = 0.300, Contrast = 1.031, Connect. = 0.829 for dens.mod. cycle 5 = 0.300, Contrast = 1.042, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 1.052, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 1.057, Connect. = 0.832 for dens.mod. cycle 8 = 0.300, Contrast = 1.060, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 1.061, Connect. = 0.834 for dens.mod. cycle 10 TimeTaking 110.62