null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:34:41 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: ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.ins Phases from ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.phi Native data from ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.hkl Listing output to ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.lst Phases output to ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.phs Poly-Ala trace output to ./2pw4-1.4-parrot-noncs/2pw4-1.4-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: C 1 2 1 Allowed origin shift code: 3 36231 Reflections read from file ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.phi 36231 Reflections read from file ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.hkl 36231 Unique data, highest resolution = 1.450 Angstroms Anisotropic scaling: intensities multiplied by 0.000071h^2 +0.000289k^2 -0.000287l^2 +0.000000kl +0.000079hl +0.000000hk 165 Reflections with d > 1.650 and 0 in range 1.650 > d > 1.450 added Density sharpening factor set to 1.57 Fourier grid = 256 x 128 x 60 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 48 Extra Fourier layers will be generated <|E^2-1|> = 0.620 ** -f missing ?? ** = 0.258, Contrast = 0.054, Connect. = 0.589 for dens.mod. cycle 1 = 0.298, Contrast = 0.184, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.395, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 0.718, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 0.740, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1297 peaks > 0.5 sigma used to seed fragment search Space for about 229 unique residues taking solvent into account 255 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 59.605 2.378 1.404 0.917 0.952 0.762 CB 1.686 B: 21 66.474 2.424 1.427 0.941 1.000 0.700 CB 1.753 22 residues pruned to eliminate duplicates C: 27 60.076 2.213 1.293 0.906 0.962 0.500 CA 1.717 D: 19 46.027 2.295 1.141 0.874 1.000 0.944 CB 1.606 E: 21 61.701 2.415 1.277 0.923 1.000 0.850 CB 1.763 21 residues pruned to eliminate duplicates F: 26 64.020 2.297 1.383 0.922 0.960 0.840 CB 1.713 26 residues pruned to eliminate duplicates G: 21 54.399 2.405 1.169 0.896 0.950 0.850 CB 1.759 21 residues pruned to eliminate duplicates H: 17 32.322 2.200 0.667 0.896 1.000 0.938 CA 1.578 I: 18 38.013 2.167 0.826 0.941 1.000 0.882 CA 1.616 17 residues pruned to eliminate duplicates J: 19 45.478 2.276 1.259 0.844 0.944 0.778 CB 1.642 19 residues pruned to eliminate duplicates K: 15 40.609 2.306 1.164 0.932 1.000 0.929 CB 1.518 15 residues pruned to eliminate duplicates L: 19 28.933 2.103 0.640 0.835 0.944 0.833 CA 1.568 19 residues pruned to eliminate duplicates M: 16 45.414 2.334 1.200 0.889 0.933 0.800 CB 1.762 16 residues pruned to eliminate duplicates N: 20 75.782 2.535 1.566 0.945 1.000 0.895 CB 1.851 21 residues pruned to eliminate duplicates O: 22 49.657 2.302 0.910 0.884 1.000 0.857 CB 1.779 22 residues pruned to eliminate duplicates P: 19 39.269 2.318 0.869 0.839 1.000 0.778 CB 1.596 19 residues pruned to eliminate duplicates Q: 18 49.950 2.331 1.330 0.838 1.000 0.824 CB 1.667 18 residues pruned to eliminate duplicates R: 21 45.240 2.341 0.728 0.944 1.000 0.850 CB 1.732 21 residues pruned to eliminate duplicates S: 16 42.422 2.234 1.079 0.924 1.000 0.933 CB 1.656 16 residues pruned to eliminate duplicates T: 22 49.243 2.308 1.114 0.863 0.952 0.762 CB 1.697 22 residues pruned to eliminate duplicates U: 25 63.624 2.379 1.226 0.919 0.958 0.917 CB 1.804 26 residues pruned to eliminate duplicates V: 15 45.234 2.246 1.421 0.869 1.000 0.857 CB 1.625 15 residues pruned to eliminate duplicates W: 27 56.033 2.228 1.133 0.894 0.962 0.808 CA 1.725 27 residues pruned to eliminate duplicates X: 26 45.653 2.231 0.880 0.886 0.920 0.800 CB 1.706 27 residues pruned to eliminate duplicates Y: 17 36.185 2.257 0.678 0.948 1.000 1.000 CA 1.650 17 residues pruned to eliminate duplicates Z: 27 56.240 2.242 1.029 0.917 1.000 0.692 CB 1.711 26 residues pruned to eliminate duplicates Z: 21 49.830 2.376 0.827 0.948 1.000 0.850 CB 1.773 21 residues pruned to eliminate duplicates Z: 26 59.560 2.295 1.309 0.892 0.920 0.840 CB 1.754 26 residues pruned to eliminate duplicates Z: 22 48.983 2.304 0.966 0.870 1.000 0.810 CB 1.722 21 residues pruned to eliminate duplicates Z: 27 39.990 2.184 0.674 0.853 0.962 0.846 CB 1.649 27 residues pruned to eliminate duplicates Z: 26 51.047 2.253 0.898 0.909 1.000 0.800 CB 1.695 26 residues pruned to eliminate duplicates Z: 20 52.465 2.474 1.190 0.897 0.947 0.789 CB 1.678 20 residues pruned to eliminate duplicates Z: 25 69.908 2.373 1.296 0.934 1.000 0.792 CB 1.826 26 residues pruned to eliminate duplicates Z: 21 48.701 2.389 0.836 0.929 1.000 0.950 CB 1.738 21 residues pruned to eliminate duplicates Z: 21 51.015 2.335 0.984 0.933 1.000 0.950 CB 1.718 21 residues pruned to eliminate duplicates Z: 21 72.885 2.454 1.533 0.960 1.000 0.850 CB 1.796 22 residues pruned to eliminate duplicates Z: 7 12.678 2.095 0.941 0.702 1.000 0.667 CA 1.059 Z: 7 2.893 1.800 0.422 0.348 0.833 0.667 CB 0.653 4 residues pruned to eliminate duplicates Z: 22 57.806 2.310 1.307 0.908 1.000 0.857 CB 1.681 21 residues pruned to eliminate duplicates Z: 25 68.010 2.390 1.231 0.933 1.000 0.792 CB 1.817 25 residues pruned to eliminate duplicates Z: 19 39.683 2.331 0.839 0.846 1.000 0.889 CB 1.621 19 residues pruned to eliminate duplicates Z: 15 48.568 2.452 1.316 0.878 0.929 0.786 C 1.787 15 residues pruned to eliminate duplicates Z: 25 58.101 2.355 1.032 0.910 0.958 0.708 CB 1.834 25 residues pruned to eliminate duplicates Z: 18 34.117 2.157 0.650 0.940 1.000 1.000 CA 1.615 18 residues pruned to eliminate duplicates Z: 15 42.422 2.325 1.017 0.910 1.000 0.857 CB 1.715 15 residues pruned to eliminate duplicates Z: 20 70.406 2.510 1.455 0.958 1.000 0.947 CB 1.798 20 residues pruned to eliminate duplicates Z: 24 59.917 2.392 1.183 0.897 0.957 0.783 CB 1.790 24 residues pruned to eliminate duplicates Z: 22 50.254 2.287 0.983 0.899 1.000 0.952 CB 1.729 22 residues pruned to eliminate duplicates Z: 25 60.744 2.392 1.147 0.912 0.958 0.708 CB 1.783 25 residues pruned to eliminate duplicates Z: 26 49.676 2.267 0.911 0.887 1.000 0.840 CB 1.654 26 residues pruned to eliminate duplicates Z: 14 34.009 2.284 0.742 0.899 1.000 1.000 CB 1.694 14 residues pruned to eliminate duplicates Z: 22 58.424 2.373 1.331 0.872 0.952 0.810 CB 1.764 22 residues pruned to eliminate duplicates Z: 7 15.168 2.123 0.685 0.823 0.833 0.667 CA 1.570 7 residues pruned to eliminate duplicates Z: 21 68.037 2.425 1.425 0.912 1.000 0.850 CB 1.832 21 residues pruned to eliminate duplicates Z: 21 47.593 2.339 0.979 0.931 1.000 0.850 CB 1.606 21 residues pruned to eliminate duplicates Z: 26 43.528 2.252 0.688 0.923 1.000 0.880 CB 1.610 26 residues pruned to eliminate duplicates Z: 105 74.492 2.269 1.046 0.543 0.952 0.635 CB 1.584 46 residues pruned to eliminate duplicates Z: 26 41.586 2.195 0.792 0.898 0.960 0.840 CB 1.575 26 residues pruned to eliminate duplicates Z: 23 44.736 2.231 0.861 0.899 0.955 0.727 CB 1.720 23 residues pruned to eliminate duplicates Z: 18 42.804 2.362 0.983 0.862 1.000 0.824 CB 1.628 18 residues pruned to eliminate duplicates Z: 27 57.203 2.230 1.273 0.901 0.962 0.654 CB 1.642 27 residues pruned to eliminate duplicates Z: 26 40.902 2.246 0.611 0.906 0.960 0.880 CB 1.674 26 residues pruned to eliminate duplicates Z: 17 48.106 2.263 1.154 0.947 1.000 0.875 CA 1.705 18 residues pruned to eliminate duplicates Z: 16 42.887 2.168 1.035 0.904 1.000 0.800 CA 1.787 16 residues pruned to eliminate duplicates Z: 20 40.241 2.311 0.618 0.934 1.000 1.000 CB 1.723 20 residues pruned to eliminate duplicates Z: 21 58.281 2.372 1.156 0.912 1.000 0.900 CB 1.805 21 residues pruned to eliminate duplicates Z: 26 48.125 2.224 1.019 0.890 0.960 0.800 CB 1.605 26 residues pruned to eliminate duplicates Z: 75 64.902 2.270 1.144 0.512 0.973 0.635 CB 1.574 75 residues pruned to eliminate duplicates Z: 19 44.868 2.323 1.028 0.863 1.000 0.833 CB 1.648 19 residues pruned to eliminate duplicates Z: 14 42.628 2.424 0.997 0.914 1.000 0.923 CB 1.726 14 residues pruned to eliminate duplicates Z: 25 77.142 2.351 1.493 0.944 1.000 0.667 CB 1.861 25 residues pruned to eliminate duplicates Z: 17 34.970 2.238 0.631 0.943 1.000 0.938 CA 1.660 17 residues pruned to eliminate duplicates Z: 26 42.412 2.231 0.709 0.903 0.920 0.840 CB 1.724 26 residues pruned to eliminate duplicates Z: 24 46.782 2.290 0.855 0.904 0.913 0.826 CB 1.792 24 residues pruned to eliminate duplicates Z: 27 36.916 2.205 0.411 0.900 1.000 0.885 CB 1.662 27 residues pruned to eliminate duplicates Z: 17 35.166 2.254 0.678 0.938 1.000 0.875 CA 1.617 17 residues pruned to eliminate duplicates Z: 26 47.811 2.247 0.883 0.891 1.000 0.800 CB 1.625 26 residues pruned to eliminate duplicates Z: 17 43.777 2.273 0.982 0.943 1.000 0.875 CA 1.683 17 residues pruned to eliminate duplicates Z: 38 29.789 2.038 0.867 0.389 0.946 0.676 CB 1.531 38 residues pruned to eliminate duplicates Z: 16 42.586 2.262 0.971 0.902 1.000 0.933 CA 1.759 16 residues pruned to eliminate duplicates Z: 16 43.768 2.383 0.892 0.939 1.000 0.800 CA 1.741 16 residues pruned to eliminate duplicates Z: 149 103.913 2.284 1.097 0.615 0.959 0.655 CB 1.667 129 residues pruned to eliminate duplicates Z: 17 62.469 2.432 1.510 0.861 1.000 0.812 CB 1.880 18 residues pruned to eliminate duplicates Z: 16 42.476 2.258 1.167 0.923 1.000 0.867 CB 1.575 19 residues pruned to eliminate duplicates Z: 17 37.959 2.193 0.827 0.923 1.000 1.000 CA 1.664 17 residues pruned to eliminate duplicates Z: 12 18.859 1.946 0.508 0.834 1.000 0.636 CB 1.453 13 residues pruned to eliminate duplicates Z: 18 31.134 2.101 0.595 0.891 1.000 0.941 CA 1.620 18 residues pruned to eliminate duplicates Z: 14 13.566 1.754 0.338 0.869 1.000 0.769 CB 1.172 14 residues pruned to eliminate duplicates Z: 14 15.007 1.752 0.649 0.810 0.923 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 11 19.081 2.080 0.536 0.795 0.900 0.900 CB 1.620 11 residues pruned to eliminate duplicates Z: 8 15.356 2.200 0.341 0.748 1.000 0.571 CA 1.576 8 residues pruned to eliminate duplicates Z: 26 57.145 2.289 1.137 0.928 0.960 0.760 CB 1.705 26 residues pruned to eliminate duplicates Z: 9 14.569 2.095 0.312 0.803 0.875 0.875 CA 1.644 9 residues pruned to eliminate duplicates Z: 25 40.231 2.309 0.556 0.923 0.958 0.833 CB 1.676 25 residues pruned to eliminate duplicates Z: 24 40.227 2.281 0.549 0.936 1.000 0.913 CB 1.652 24 residues pruned to eliminate duplicates Z: 21 78.278 2.426 1.693 0.955 1.000 0.700 C 1.841 21 residues pruned to eliminate duplicates Z: 22 61.095 2.287 1.578 0.882 0.952 0.667 CB 1.718 22 residues pruned to eliminate duplicates Z: 156 97.885 2.278 1.023 0.591 0.968 0.703 CB 1.615 156 residues pruned to eliminate duplicates Z: 10 19.827 2.056 0.795 0.785 0.889 0.778 CB 1.567 10 residues pruned to eliminate duplicates Z: 10 11.606 1.794 0.397 0.835 1.000 0.778 CA 1.156 10 residues pruned to eliminate duplicates Z: 8 14.985 2.184 0.258 0.803 1.000 1.000 CB 1.582 8 residues pruned to eliminate duplicates Z: 8 14.650 2.103 0.399 0.728 1.000 0.571 CA 1.532 8 residues pruned to eliminate duplicates Z: 13 19.921 1.901 0.598 0.824 1.000 0.833 CA 1.430 13 residues pruned to eliminate duplicates Z: 13 18.583 1.807 0.842 0.866 1.000 0.833 CB 1.179 13 residues pruned to eliminate duplicates Z: 14 16.898 1.728 0.709 0.860 1.000 0.538 CB 1.167 15 residues pruned to eliminate duplicates Z: 12 19.468 1.906 0.610 0.797 1.000 0.545 CA 1.475 12 residues pruned to eliminate duplicates Z: 76 76.503 2.245 0.985 0.704 0.960 0.747 CB 1.714 76 residues pruned to eliminate duplicates Z: 16 42.188 2.314 0.942 0.909 1.000 1.000 CA 1.721 16 residues pruned to eliminate duplicates Z: 123 95.686 2.303 1.125 0.645 0.926 0.615 CB 1.669 123 residues pruned to eliminate duplicates Z: 8 15.695 2.070 0.521 0.887 0.857 0.857 CB 1.585 8 residues pruned to eliminate duplicates Z: 12 17.413 1.933 0.430 0.823 1.000 0.727 CB 1.435 12 residues pruned to eliminate duplicates Z: 52 62.791 2.347 1.215 0.588 0.902 0.627 CB 1.723 52 residues pruned to eliminate duplicates Z: 26 47.039 2.209 0.834 0.896 1.000 0.800 CB 1.663 26 residues pruned to eliminate duplicates Z: 149 98.215 2.283 1.042 0.611 0.939 0.676 CB 1.660 149 residues pruned to eliminate duplicates Z: 150 98.789 2.278 1.022 0.620 0.960 0.711 CB 1.634 150 residues pruned to eliminate duplicates Z: 14 15.435 1.764 0.479 0.884 1.000 0.769 CB 1.186 14 residues pruned to eliminate duplicates Z: 25 49.348 2.301 0.924 0.866 0.958 0.750 CB 1.738 25 residues pruned to eliminate duplicates Z: 8 15.409 2.121 0.354 0.793 1.000 0.857 CB 1.569 8 residues pruned to eliminate duplicates Z: 21 71.617 2.348 1.575 0.911 1.000 0.850 C 1.876 21 residues pruned to eliminate duplicates Z: 9 10.249 1.933 0.189 0.764 1.000 0.625 CB 1.248 9 residues pruned to eliminate duplicates Z: 18 34.748 2.192 0.912 0.813 1.000 0.824 CB 1.531 18 residues pruned to eliminate duplicates Z: 20 72.267 2.448 1.646 0.958 0.947 0.579 CB 1.853 20 residues pruned to eliminate duplicates Z: 21 55.821 2.293 1.402 0.938 0.950 0.450 CB 1.659 21 residues pruned to eliminate duplicates Z: 15 44.271 2.339 1.055 0.924 1.000 0.857 CB 1.729 15 residues pruned to eliminate duplicates Z: 26 45.412 2.251 0.858 0.894 0.920 0.760 CB 1.693 26 residues pruned to eliminate duplicates Z: 22 68.387 2.370 1.582 0.917 1.000 0.714 CB 1.720 22 residues pruned to eliminate duplicates Z: 16 29.161 2.197 1.116 0.574 0.933 0.800 CB 1.616 16 residues pruned to eliminate duplicates Z: 25 49.418 2.268 1.015 0.870 0.958 0.583 CB 1.682 25 residues pruned to eliminate duplicates Z: 148 97.970 2.295 1.023 0.608 0.946 0.639 CB 1.661 148 residues pruned to eliminate duplicates Z: 7 16.812 2.084 1.257 0.609 1.000 0.500 CA 1.316 7 residues pruned to eliminate duplicates Z: 79 72.414 2.295 1.092 0.670 0.897 0.615 CB 1.626 79 residues pruned to eliminate duplicates Z: 14 18.008 1.753 0.700 0.882 1.000 0.692 CB 1.213 14 residues pruned to eliminate duplicates Z: 13 21.075 1.945 0.596 0.788 1.000 0.583 CA 1.522 13 residues pruned to eliminate duplicates Z: 81 80.879 2.259 1.116 0.680 0.963 0.725 CB 1.666 81 residues pruned to eliminate duplicates Z: 17 47.263 2.211 1.236 0.943 1.000 0.812 CA 1.657 17 residues pruned to eliminate duplicates Z: 76 68.411 2.250 0.863 0.687 0.960 0.760 CB 1.653 76 residues pruned to eliminate duplicates Z: 17 46.445 2.225 1.232 0.943 1.000 0.812 CA 1.619 17 residues pruned to eliminate duplicates Z: 6 4.095 1.429 0.435 0.598 1.000 0.800 CB 0.814 Z: 26 45.300 2.232 0.945 0.873 0.880 0.840 CB 1.728 26 residues pruned to eliminate duplicates Z: 27 42.510 2.178 0.868 0.838 0.923 0.885 CB 1.658 27 residues pruned to eliminate duplicates Z: 9 6.568 1.844 0.990 0.180 0.750 0.500 CB 1.240 9 residues pruned to eliminate duplicates Z: 10 9.298 2.101 0.739 0.350 0.778 0.556 CB 1.283 Z: 24 53.393 2.325 0.979 0.924 0.957 0.783 CB 1.776 24 residues pruned to eliminate duplicates Z: 134 101.078 2.343 1.130 0.598 0.940 0.669 CB 1.702 134 residues pruned to eliminate duplicates Z: 25 50.307 2.290 0.967 0.884 0.958 0.792 CB 1.719 25 residues pruned to eliminate duplicates Z: 6 5.511 1.648 0.679 0.484 0.800 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 87 76.929 2.294 0.979 0.649 0.953 0.698 CB 1.667 87 residues pruned to eliminate duplicates Z: 9 3.855 1.674 0.378 0.394 0.750 0.500 CB 0.882 9 residues pruned to eliminate duplicates Z: 148 103.178 2.289 1.115 0.614 0.952 0.667 CB 1.657 147 residues pruned to eliminate duplicates Z: 21 52.536 2.397 0.982 0.919 1.000 0.950 CB 1.743 21 residues pruned to eliminate duplicates Z: 16 23.286 2.097 0.668 0.839 0.933 0.800 CB 1.375 16 residues pruned to eliminate duplicates Z: 7 2.343 1.840 0.856 0.420 0.500 0.500 CB 0.609 7 residues pruned to eliminate duplicates Z: 17 37.192 2.235 0.814 0.944 1.000 1.000 CA 1.588 17 residues pruned to eliminate duplicates Z: 123 81.232 2.267 0.950 0.562 0.934 0.664 CB 1.676 123 residues pruned to eliminate duplicates Z: 114 103.550 2.351 1.164 0.665 0.956 0.717 CB 1.720 114 residues pruned to eliminate duplicates Z: 134 104.124 2.294 1.116 0.676 0.947 0.692 CB 1.669 131 residues pruned to eliminate duplicates Z: 6 19.102 2.038 1.268 0.726 1.000 0.600 C 1.507 6 residues pruned to eliminate duplicates Z: 121 95.564 2.321 1.043 0.653 0.950 0.708 CB 1.679 121 residues pruned to eliminate duplicates Z: 12 16.962 1.823 0.643 0.902 1.000 0.818 CB 1.218 12 residues pruned to eliminate duplicates Z: 7 14.539 1.801 1.192 0.662 1.000 0.667 CB 1.294 7 residues pruned to eliminate duplicates Z: 9 19.756 2.065 0.614 0.860 1.000 0.750 CA 1.541 9 residues pruned to eliminate duplicates Z: 40 30.612 2.050 0.989 0.390 0.923 0.641 CB 1.464 40 residues pruned to eliminate duplicates Z: 19 45.068 2.267 1.148 0.871 1.000 0.778 CB 1.592 19 residues pruned to eliminate duplicates Z: 137 97.795 2.327 1.052 0.601 0.941 0.610 CB 1.696 137 residues pruned to eliminate duplicates Z: 115 97.462 2.317 1.115 0.681 0.947 0.684 CB 1.665 115 residues pruned to eliminate duplicates Z: 28 53.166 2.283 0.978 0.825 1.000 0.741 CB 1.709 28 residues pruned to eliminate duplicates Z: 30 41.356 2.223 0.890 0.662 0.966 0.759 CB 1.630 30 residues pruned to eliminate duplicates Z: 20 25.142 2.194 1.134 0.290 1.000 0.526 CB 1.560 20 residues pruned to eliminate duplicates Z: 12 18.575 1.888 0.871 0.896 0.909 0.727 CB 1.249 12 residues pruned to eliminate duplicates Z: 140 92.106 2.304 0.990 0.568 0.971 0.669 CB 1.643 140 residues pruned to eliminate duplicates Z: 18 16.938 1.745 0.484 0.655 1.000 0.706 CB 1.374 18 residues pruned to eliminate duplicates Z: 7 5.941 1.840 0.245 0.309 1.000 0.500 C 1.309 7 residues pruned to eliminate duplicates Z: 18 43.829 2.143 1.199 0.941 1.000 0.882 CA 1.565 18 residues pruned to eliminate duplicates Z: 13 15.683 1.760 0.711 0.870 0.917 0.500 CB 1.196 13 residues pruned to eliminate duplicates Z: 21 63.185 2.431 1.418 0.906 0.950 0.800 CB 1.799 21 residues pruned to eliminate duplicates Z: 22 69.134 2.322 1.701 0.924 0.952 0.667 CB 1.774 22 residues pruned to eliminate duplicates Z: 8 8.093 1.855 0.617 0.342 0.857 0.571 C 1.412 8 residues pruned to eliminate duplicates Z: 26 52.961 2.299 1.019 0.906 0.960 0.720 CB 1.691 26 residues pruned to eliminate duplicates Z: 8 5.541 1.940 1.075 0.385 0.714 0.714 CB 0.823 7 residues pruned to eliminate duplicates Z: 56 56.037 2.334 1.010 0.539 0.927 0.691 CB 1.672 56 residues pruned to eliminate duplicates Z: 22 43.845 2.329 0.843 0.839 0.952 0.857 CB 1.748 22 residues pruned to eliminate duplicates Z: 159 95.041 2.269 1.044 0.592 0.937 0.639 CB 1.593 159 residues pruned to eliminate duplicates Z: 7 6.168 1.539 0.663 0.540 1.000 0.500 C 0.946 6 residues pruned to eliminate duplicates Z: 21 14.160 1.913 0.678 0.470 0.900 0.750 CB 1.130 21 residues pruned to eliminate duplicates Z: 113 85.707 2.299 0.861 0.674 0.955 0.714 CB 1.687 113 residues pruned to eliminate duplicates Z: 20 19.723 1.799 0.846 0.620 0.947 0.789 CB 1.284 20 residues pruned to eliminate duplicates Z: 46 60.132 2.224 0.988 0.734 0.978 0.800 CB 1.680 46 residues pruned to eliminate duplicates Z: 25 45.404 2.309 0.689 0.895 1.000 0.833 CB 1.704 25 residues pruned to eliminate duplicates Z: 9 13.952 2.028 0.534 0.906 0.875 0.875 CB 1.289 9 residues pruned to eliminate duplicates Z: 38 35.883 2.177 0.760 0.591 0.946 0.649 CB 1.492 14 residues pruned to eliminate duplicates Z: 29 27.255 2.022 0.825 0.462 1.000 0.750 CB 1.451 29 residues pruned to eliminate duplicates Z: 134 95.399 2.315 1.010 0.652 0.925 0.654 CB 1.669 115 residues pruned to eliminate duplicates Z: 12 20.541 1.883 0.761 0.923 1.000 0.909 CB 1.312 12 residues pruned to eliminate duplicates Z: 6 9.227 1.767 0.584 0.693 1.000 0.600 CA 1.235 6 residues pruned to eliminate duplicates Z: 34 25.797 1.995 0.841 0.441 0.939 0.545 CB 1.384 34 residues pruned to eliminate duplicates Z: 13 28.748 2.181 0.803 0.863 0.917 0.667 CA 1.689 13 residues pruned to eliminate duplicates Z: 74 79.241 2.287 1.057 0.709 0.973 0.685 CB 1.677 74 residues pruned to eliminate duplicates Z: 83 72.250 2.263 0.908 0.669 0.951 0.720 CB 1.662 83 residues pruned to eliminate duplicates Z: 14 20.222 1.708 1.100 0.893 1.000 0.538 CB 1.123 14 residues pruned to eliminate duplicates Z: 52 52.365 2.237 1.029 0.618 0.941 0.647 CB 1.535 52 residues pruned to eliminate duplicates Z: 12 23.114 1.877 0.996 0.920 1.000 0.545 CB 1.310 12 residues pruned to eliminate duplicates Z: 37 66.476 2.399 1.408 0.611 1.000 0.694 CB 1.726 37 residues pruned to eliminate duplicates Z: 172 106.545 2.283 1.029 0.618 0.953 0.696 CB 1.651 168 residues pruned to eliminate duplicates Z: 7 2.665 1.668 0.628 0.410 0.667 0.667 CB 0.660 Z: 33 25.305 2.022 0.611 0.537 0.906 0.656 CB 1.462 33 residues pruned to eliminate duplicates Z: 21 41.623 2.338 0.614 0.945 1.000 0.950 CB 1.707 21 residues pruned to eliminate duplicates Z: 16 17.787 1.995 0.551 0.655 0.933 0.667 CB 1.376 16 residues pruned to eliminate duplicates Z: 127 99.603 2.345 1.118 0.617 0.944 0.635 CB 1.694 127 residues pruned to eliminate duplicates Z: 8 18.977 2.094 0.573 0.870 1.000 0.857 CB 1.589 8 residues pruned to eliminate duplicates Z: 14 12.992 1.697 0.332 0.853 1.000 0.846 CB 1.177 14 residues pruned to eliminate duplicates Z: 115 85.835 2.317 1.036 0.634 0.921 0.649 CB 1.631 115 residues pruned to eliminate duplicates Z: 24 52.192 2.374 0.901 0.926 0.957 0.739 CB 1.768 24 residues pruned to eliminate duplicates Z: 17 50.548 2.214 1.296 0.932 1.000 0.812 CA 1.736 17 residues pruned to eliminate duplicates Z: 17 40.360 2.169 1.103 0.937 1.000 0.688 CA 1.539 17 residues pruned to eliminate duplicates Z: 12 12.971 1.861 0.240 0.778 1.000 0.818 CA 1.327 12 residues pruned to eliminate duplicates Z: 10 16.273 2.060 0.565 0.623 1.000 0.889 CA 1.498 10 residues pruned to eliminate duplicates Z: 102 83.206 2.308 0.975 0.669 0.950 0.733 CB 1.634 102 residues pruned to eliminate duplicates Z: 91 79.043 2.292 1.059 0.638 0.944 0.678 CB 1.643 91 residues pruned to eliminate duplicates Z: 16 27.371 2.331 1.062 0.343 1.000 0.533 CA 1.744 16 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 8 B: 169 CC for partial structure against native data = 40.37 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.483, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.560, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.702, Connect. = 0.830 for dens.mod. cycle 4 = 0.300, Contrast = 0.720, Connect. = 0.832 for dens.mod. cycle 5 = 0.300, Contrast = 0.730, Connect. = 0.834 for dens.mod. cycle 6 = 0.300, Contrast = 0.740, Connect. = 0.835 for dens.mod. cycle 7 = 0.300, Contrast = 0.747, Connect. = 0.836 for dens.mod. cycle 8 = 0.300, Contrast = 0.753, Connect. = 0.837 for dens.mod. cycle 9 = 0.300, Contrast = 0.758, Connect. = 0.837 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1307 peaks > 0.5 sigma used to seed fragment search Space for about 229 unique residues taking solvent into account 261 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 74.194 2.525 1.403 0.906 1.000 0.800 C 1.945 B: 21 71.276 2.510 1.239 0.924 1.000 0.750 C 1.991 21 residues pruned to eliminate duplicates C: 18 32.289 2.202 0.473 0.947 1.000 0.941 CA 1.669 D: 23 57.086 2.356 1.052 0.898 1.000 0.864 CB 1.800 22 residues pruned to eliminate duplicates E: 25 74.779 2.498 1.253 0.922 0.958 0.750 C 1.990 F: 23 64.818 2.360 1.299 0.894 1.000 0.773 CB 1.826 21 residues pruned to eliminate duplicates G: 19 55.268 2.391 1.275 0.866 1.000 0.833 CB 1.754 H: 23 53.469 2.358 1.085 0.883 0.909 0.818 CB 1.844 23 residues pruned to eliminate duplicates I: 20 64.635 2.339 1.493 0.915 1.000 0.789 CB 1.797 20 residues pruned to eliminate duplicates J: 22 48.386 2.338 0.850 0.928 0.952 0.810 CB 1.795 22 residues pruned to eliminate duplicates K: 22 65.720 2.459 1.178 0.904 1.000 0.905 CB 1.908 22 residues pruned to eliminate duplicates L: 23 67.620 2.334 1.336 0.955 1.000 0.773 CB 1.817 23 residues pruned to eliminate duplicates M: 17 34.595 2.334 0.521 0.913 1.000 1.000 CA 1.724 17 residues pruned to eliminate duplicates N: 18 32.493 2.215 0.466 0.941 1.000 0.941 CA 1.685 18 residues pruned to eliminate duplicates O: 26 54.556 2.383 0.846 0.901 0.960 0.840 CB 1.844 26 residues pruned to eliminate duplicates P: 19 53.248 2.391 1.109 0.855 1.000 0.778 CB 1.837 19 residues pruned to eliminate duplicates Q: 23 49.156 2.289 0.813 0.894 1.000 0.818 CB 1.812 23 residues pruned to eliminate duplicates R: 17 37.724 2.278 0.678 0.937 1.000 1.000 CA 1.717 18 residues pruned to eliminate duplicates S: 19 45.990 2.346 1.232 0.872 0.889 0.889 CB 1.698 19 residues pruned to eliminate duplicates T: 21 79.880 2.554 1.469 0.960 1.000 0.800 C 1.940 23 residues pruned to eliminate duplicates U: 23 71.593 2.402 1.429 0.919 0.955 0.773 CB 1.932 23 residues pruned to eliminate duplicates V: 21 63.063 2.486 1.098 0.906 1.000 0.900 CB 1.923 21 residues pruned to eliminate duplicates W: 19 46.775 2.365 1.118 0.832 0.944 0.778 CB 1.750 19 residues pruned to eliminate duplicates X: 18 46.852 2.433 0.902 0.842 1.000 0.765 CB 1.829 19 residues pruned to eliminate duplicates Y: 18 53.680 2.464 1.096 0.862 1.000 0.882 CB 1.850 17 residues pruned to eliminate duplicates Z: 24 68.024 2.538 0.903 0.935 1.000 0.913 C 2.047 25 residues pruned to eliminate duplicates Z: 17 54.993 2.582 0.929 0.929 0.938 0.875 CB 2.061 17 residues pruned to eliminate duplicates Z: 19 43.573 2.360 0.835 0.856 1.000 0.889 CA 1.749 19 residues pruned to eliminate duplicates Z: 21 67.164 2.509 1.157 0.899 0.950 0.900 CA 2.088 21 residues pruned to eliminate duplicates Z: 19 50.551 2.372 1.116 0.852 1.000 0.889 CB 1.756 19 residues pruned to eliminate duplicates Z: 21 48.101 2.435 0.669 0.931 1.000 0.850 CB 1.849 22 residues pruned to eliminate duplicates Z: 17 33.497 2.310 0.476 0.942 1.000 1.000 CA 1.704 17 residues pruned to eliminate duplicates Z: 20 49.234 2.343 0.816 0.935 1.000 0.947 C 1.850 20 residues pruned to eliminate duplicates Z: 17 41.255 2.447 0.848 0.847 1.000 0.750 CB 1.694 17 residues pruned to eliminate duplicates Z: 22 57.665 2.426 0.892 0.945 1.000 0.762 CB 1.897 22 residues pruned to eliminate duplicates Z: 26 56.630 2.356 1.019 0.878 0.920 0.720 CB 1.879 26 residues pruned to eliminate duplicates Z: 17 35.335 2.284 0.596 0.937 1.000 1.000 CA 1.687 17 residues pruned to eliminate duplicates Z: 6 15.018 2.281 0.776 0.667 1.000 0.400 CA 1.420 Z: 19 48.537 2.350 1.041 0.864 1.000 0.778 CB 1.749 19 residues pruned to eliminate duplicates Z: 26 59.057 2.329 1.068 0.902 0.960 0.520 CB 1.821 26 residues pruned to eliminate duplicates Z: 25 63.662 2.436 1.108 0.899 0.958 0.750 CB 1.888 25 residues pruned to eliminate duplicates Z: 25 58.511 2.331 0.990 0.908 0.958 0.750 C 1.908 25 residues pruned to eliminate duplicates Z: 19 46.018 2.365 0.943 0.901 0.944 0.778 C 1.783 19 residues pruned to eliminate duplicates Z: 22 63.230 2.422 1.156 0.898 1.000 0.857 CB 1.890 22 residues pruned to eliminate duplicates Z: 18 26.457 2.154 0.316 0.948 1.000 1.000 CA 1.563 18 residues pruned to eliminate duplicates Z: 22 56.171 2.418 0.854 0.942 1.000 0.857 CB 1.897 22 residues pruned to eliminate duplicates Z: 16 23.615 2.496 0.848 0.275 0.933 0.733 CB 1.828 Z: 20 62.318 2.498 1.048 0.952 1.000 0.895 CB 1.924 20 residues pruned to eliminate duplicates Z: 22 58.969 2.454 0.958 0.919 1.000 0.905 CB 1.887 22 residues pruned to eliminate duplicates Z: 17 38.160 2.348 0.703 0.903 1.000 0.938 CA 1.701 17 residues pruned to eliminate duplicates Z: 16 35.828 2.428 0.439 0.941 1.000 0.933 CA 1.837 16 residues pruned to eliminate duplicates Z: 27 38.447 2.241 0.513 0.850 0.923 0.846 CB 1.785 27 residues pruned to eliminate duplicates Z: 27 42.609 2.233 0.724 0.846 0.923 0.769 CB 1.747 27 residues pruned to eliminate duplicates Z: 26 51.052 2.333 0.912 0.872 0.920 0.720 CB 1.813 26 residues pruned to eliminate duplicates Z: 18 54.326 2.429 1.187 0.871 1.000 0.765 CB 1.809 18 residues pruned to eliminate duplicates Z: 12 22.695 2.090 0.471 0.931 1.000 1.000 CB 1.555 Z: 26 47.981 2.310 0.731 0.880 0.960 0.800 CB 1.811 26 residues pruned to eliminate duplicates Z: 19 50.495 2.359 1.105 0.867 1.000 0.944 CB 1.753 19 residues pruned to eliminate duplicates Z: 26 46.549 2.355 0.618 0.905 0.920 0.840 CB 1.890 25 residues pruned to eliminate duplicates Z: 14 20.928 1.932 0.552 0.872 1.000 0.923 CB 1.411 12 residues pruned to eliminate duplicates Z: 22 45.610 2.358 0.586 0.931 1.000 0.810 CB 1.860 22 residues pruned to eliminate duplicates Z: 17 40.157 2.433 0.689 0.838 1.000 0.875 CB 1.826 17 residues pruned to eliminate duplicates Z: 22 29.764 2.284 0.306 0.896 0.952 0.857 CB 1.638 21 residues pruned to eliminate duplicates Z: 24 45.033 2.387 0.528 0.890 0.957 0.957 CB 1.938 24 residues pruned to eliminate duplicates Z: 135 109.524 2.375 1.026 0.630 0.970 0.642 CB 1.794 100 residues pruned to eliminate duplicates Z: 26 65.750 2.378 1.097 0.922 1.000 0.880 C 1.855 26 residues pruned to eliminate duplicates Z: 18 44.097 2.242 0.925 0.947 1.000 0.941 CA 1.713 18 residues pruned to eliminate duplicates Z: 17 35.938 2.316 0.514 0.944 1.000 1.000 CA 1.775 17 residues pruned to eliminate duplicates Z: 25 63.312 2.488 0.941 0.940 0.958 0.875 C 1.940 25 residues pruned to eliminate duplicates Z: 12 24.976 2.068 0.631 0.908 1.000 0.909 CB 1.585 15 residues pruned to eliminate duplicates Z: 19 55.471 2.329 1.353 0.891 1.000 0.778 CB 1.716 19 residues pruned to eliminate duplicates Z: 25 76.054 2.485 1.253 0.925 1.000 0.750 C 1.945 25 residues pruned to eliminate duplicates Z: 21 63.113 2.487 1.294 0.893 0.950 0.750 CB 1.869 21 residues pruned to eliminate duplicates Z: 14 22.904 1.976 0.527 0.889 1.000 0.846 CA 1.515 12 residues pruned to eliminate duplicates Z: 22 64.938 2.450 1.300 0.916 0.952 0.857 CB 1.865 22 residues pruned to eliminate duplicates Z: 16 46.336 2.407 0.850 0.946 1.000 0.933 CA 1.857 16 residues pruned to eliminate duplicates Z: 15 17.614 2.219 0.814 0.298 0.857 0.714 CA 1.710 15 residues pruned to eliminate duplicates Z: 24 55.505 2.514 0.620 0.921 1.000 0.957 CB 2.000 24 residues pruned to eliminate duplicates Z: 27 55.722 2.280 1.049 0.886 0.923 0.769 C 1.828 27 residues pruned to eliminate duplicates Z: 10 8.843 1.920 0.295 0.654 0.778 0.778 CB 1.320 10 residues pruned to eliminate duplicates Z: 22 68.918 2.393 1.374 0.939 1.000 0.762 CB 1.840 22 residues pruned to eliminate duplicates Z: 7 4.236 1.790 0.513 0.513 1.000 0.500 CB 0.630 5 residues pruned to eliminate duplicates Z: 7 6.182 1.698 0.681 0.405 0.833 0.500 C 1.173 Z: 26 48.882 2.308 0.857 0.901 0.920 0.760 CB 1.770 26 residues pruned to eliminate duplicates Z: 22 69.218 2.412 1.249 0.948 1.000 0.857 CB 1.923 22 residues pruned to eliminate duplicates Z: 22 74.025 2.424 1.501 0.931 1.000 0.667 C 1.862 22 residues pruned to eliminate duplicates Z: 108 104.684 2.446 1.068 0.638 0.953 0.710 CB 1.845 108 residues pruned to eliminate duplicates Z: 25 48.181 2.425 0.653 0.885 0.917 0.875 CB 1.932 25 residues pruned to eliminate duplicates Z: 10 11.648 1.896 0.219 0.803 0.889 0.889 C 1.450 10 residues pruned to eliminate duplicates Z: 26 51.975 2.321 0.952 0.899 0.920 0.760 CB 1.781 26 residues pruned to eliminate duplicates Z: 6 11.789 2.218 0.199 0.697 1.000 0.600 CA 1.656 6 residues pruned to eliminate duplicates Z: 117 100.473 2.399 0.926 0.641 0.957 0.647 CB 1.849 117 residues pruned to eliminate duplicates Z: 135 98.266 2.431 0.896 0.600 0.933 0.672 CB 1.795 132 residues pruned to eliminate duplicates Z: 17 45.857 2.331 0.869 0.941 1.000 0.875 CA 1.826 17 residues pruned to eliminate duplicates Z: 155 112.114 2.394 0.991 0.601 0.955 0.695 CB 1.805 144 residues pruned to eliminate duplicates Z: 16 29.397 2.248 0.993 0.505 0.933 0.733 CA 1.806 16 residues pruned to eliminate duplicates Z: 12 26.500 2.087 0.753 0.895 1.000 0.545 CA 1.565 12 residues pruned to eliminate duplicates Z: 12 16.234 1.920 0.546 0.806 0.818 0.636 CB 1.544 12 residues pruned to eliminate duplicates Z: 10 13.428 1.900 0.336 0.763 1.000 0.889 C 1.395 10 residues pruned to eliminate duplicates Z: 8 16.041 2.228 0.239 0.791 1.000 0.714 CB 1.701 8 residues pruned to eliminate duplicates Z: 26 51.560 2.355 0.617 0.937 1.000 0.920 C 1.885 26 residues pruned to eliminate duplicates Z: 14 26.621 1.956 0.789 0.869 1.000 0.692 CB 1.542 14 residues pruned to eliminate duplicates Z: 15 22.103 1.884 0.526 0.884 1.000 0.786 CB 1.485 15 residues pruned to eliminate duplicates Z: 25 42.856 2.414 0.530 0.917 0.917 0.833 CB 1.824 25 residues pruned to eliminate duplicates Z: 12 16.162 2.017 0.337 0.764 0.909 0.727 CB 1.572 12 residues pruned to eliminate duplicates Z: 13 16.448 1.878 0.688 0.724 0.833 0.583 CA 1.468 13 residues pruned to eliminate duplicates Z: 21 66.450 2.371 1.419 0.941 1.000 0.400 C 1.798 21 residues pruned to eliminate duplicates Z: 23 70.132 2.393 1.598 0.876 0.955 0.682 CB 1.831 23 residues pruned to eliminate duplicates Z: 7 6.614 2.246 0.887 0.346 0.667 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 9 11.841 1.993 0.273 0.801 0.875 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 12 15.184 2.021 0.351 0.820 0.818 0.636 CB 1.552 12 residues pruned to eliminate duplicates Z: 11 15.072 2.089 0.044 0.804 1.000 0.900 CB 1.675 11 residues pruned to eliminate duplicates Z: 23 62.209 2.390 1.203 0.909 0.955 0.864 CB 1.873 23 residues pruned to eliminate duplicates Z: 155 106.209 2.400 0.965 0.588 0.929 0.669 CB 1.796 155 residues pruned to eliminate duplicates Z: 22 60.637 2.392 1.057 0.909 1.000 0.905 CB 1.909 22 residues pruned to eliminate duplicates Z: 22 68.599 2.425 1.324 0.939 0.952 0.714 CA 1.939 22 residues pruned to eliminate duplicates Z: 15 46.663 2.425 1.225 0.898 0.929 0.857 CB 1.781 15 residues pruned to eliminate duplicates Z: 13 16.879 1.929 0.400 0.808 0.917 0.500 CB 1.505 13 residues pruned to eliminate duplicates Z: 9 14.107 1.906 0.439 0.790 1.000 0.500 CB 1.409 9 residues pruned to eliminate duplicates Z: 15 23.401 1.888 0.675 0.830 1.000 0.786 CA 1.487 15 residues pruned to eliminate duplicates Z: 18 30.976 2.162 0.477 0.913 1.000 0.882 CA 1.665 18 residues pruned to eliminate duplicates Z: 14 27.795 1.984 0.852 0.874 1.000 0.846 CA 1.527 14 residues pruned to eliminate duplicates Z: 120 96.401 2.419 0.847 0.650 0.941 0.681 CB 1.828 120 residues pruned to eliminate duplicates Z: 11 16.468 1.981 0.366 0.824 0.900 0.800 CA 1.615 11 residues pruned to eliminate duplicates Z: 150 100.804 2.382 0.881 0.607 0.926 0.685 CB 1.798 150 residues pruned to eliminate duplicates Z: 25 60.738 2.388 1.125 0.925 0.917 0.583 C 1.871 25 residues pruned to eliminate duplicates Z: 31 25.517 2.139 0.783 0.407 0.867 0.667 CB 1.554 31 residues pruned to eliminate duplicates Z: 25 50.317 2.449 0.670 0.906 0.917 0.917 CB 1.949 25 residues pruned to eliminate duplicates Z: 120 95.174 2.417 0.921 0.657 0.908 0.689 CB 1.789 120 residues pruned to eliminate duplicates Z: 10 15.218 2.085 0.320 0.755 0.889 0.556 CB 1.652 10 residues pruned to eliminate duplicates Z: 13 19.717 1.932 0.522 0.805 1.000 0.500 CB 1.483 13 residues pruned to eliminate duplicates Z: 10 10.916 1.819 0.660 0.667 0.889 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 26 59.614 2.328 1.081 0.912 0.960 0.640 CB 1.816 26 residues pruned to eliminate duplicates Z: 6 16.931 2.331 0.668 0.710 1.000 0.800 C 1.610 6 residues pruned to eliminate duplicates Z: 19 38.274 2.166 0.797 0.873 0.944 0.778 CB 1.788 19 residues pruned to eliminate duplicates Z: 116 96.894 2.428 0.892 0.643 0.939 0.713 CB 1.832 116 residues pruned to eliminate duplicates Z: 15 26.973 1.868 1.014 0.877 1.000 0.714 CB 1.392 14 residues pruned to eliminate duplicates Z: 15 25.076 1.880 0.931 0.837 0.929 0.643 CA 1.487 15 residues pruned to eliminate duplicates Z: 12 18.556 2.003 0.462 0.745 1.000 0.727 CB 1.534 12 residues pruned to eliminate duplicates Z: 14 13.076 2.132 0.580 0.472 0.846 0.462 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 27.947 2.097 0.732 0.919 1.000 0.727 CA 1.635 12 residues pruned to eliminate duplicates Z: 17 41.157 2.338 0.818 0.939 1.000 1.000 CA 1.682 17 residues pruned to eliminate duplicates Z: 13 5.822 1.987 0.212 0.161 0.750 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 11 18.842 2.017 0.529 0.878 1.000 0.900 CB 1.402 11 residues pruned to eliminate duplicates Z: 149 108.804 2.404 0.948 0.605 0.959 0.682 CB 1.802 149 residues pruned to eliminate duplicates Z: 151 103.235 2.369 0.869 0.607 0.960 0.660 CB 1.791 151 residues pruned to eliminate duplicates Z: 17 54.480 2.470 1.198 0.852 1.000 0.688 CB 1.855 17 residues pruned to eliminate duplicates Z: 116 100.802 2.402 0.917 0.675 0.957 0.678 CB 1.817 122 residues pruned to eliminate duplicates Z: 12 16.335 1.971 0.356 0.823 0.909 0.545 CB 1.532 12 residues pruned to eliminate duplicates Z: 6 3.096 1.355 1.027 0.497 0.600 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 85 83.065 2.383 0.922 0.660 0.952 0.679 CB 1.791 85 residues pruned to eliminate duplicates Z: 25 48.122 2.347 0.629 0.937 1.000 0.875 CB 1.788 25 residues pruned to eliminate duplicates Z: 8 15.100 2.005 0.798 0.470 1.000 0.714 C 1.631 8 residues pruned to eliminate duplicates Z: 20 18.112 2.179 0.850 0.238 0.895 0.579 CA 1.563 20 residues pruned to eliminate duplicates Z: 8 23.423 2.326 0.722 0.772 1.000 0.857 C 1.739 8 residues pruned to eliminate duplicates Z: 8 5.382 1.915 0.561 0.489 0.714 0.714 CB 0.963 Z: 10 16.159 1.794 0.598 0.844 1.000 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 16 66.409 2.367 1.659 0.915 1.000 0.733 CB 1.925 17 residues pruned to eliminate duplicates Z: 35 36.174 2.190 0.765 0.449 0.971 0.588 CB 1.742 35 residues pruned to eliminate duplicates Z: 13 15.420 1.851 0.382 0.833 1.000 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 16 48.140 2.323 1.188 0.913 1.000 0.933 CB 1.731 16 residues pruned to eliminate duplicates Z: 136 97.288 2.428 0.850 0.583 0.948 0.659 CB 1.815 136 residues pruned to eliminate duplicates Z: 8 13.499 1.971 0.464 0.747 1.000 0.571 C 1.418 8 residues pruned to eliminate duplicates Z: 19 25.397 2.257 1.002 0.340 0.944 0.500 CB 1.671 19 residues pruned to eliminate duplicates Z: 9 12.051 1.873 0.364 0.805 0.875 0.750 CB 1.461 9 residues pruned to eliminate duplicates Z: 71 75.825 2.367 0.871 0.710 0.957 0.729 CB 1.767 71 residues pruned to eliminate duplicates Z: 168 113.997 2.364 0.993 0.594 0.958 0.659 CB 1.787 169 residues pruned to eliminate duplicates Z: 114 100.082 2.433 0.992 0.655 0.929 0.726 CB 1.811 114 residues pruned to eliminate duplicates Z: 8 15.576 2.065 0.601 0.748 0.857 0.571 C 1.665 8 residues pruned to eliminate duplicates Z: 22 49.378 2.357 1.263 0.725 0.952 0.667 CB 1.732 22 residues pruned to eliminate duplicates Z: 19 56.297 2.383 1.299 0.886 1.000 0.944 CB 1.747 22 residues pruned to eliminate duplicates Z: 72 87.845 2.409 0.971 0.731 0.958 0.718 CB 1.863 72 residues pruned to eliminate duplicates Z: 15 44.422 2.382 0.978 0.905 1.000 0.929 CB 1.794 15 residues pruned to eliminate duplicates Z: 18 43.808 2.226 0.981 0.922 1.000 0.882 CA 1.694 18 residues pruned to eliminate duplicates Z: 93 81.218 2.361 0.938 0.634 0.935 0.696 CB 1.746 93 residues pruned to eliminate duplicates Z: 22 19.467 2.099 0.516 0.488 0.952 0.762 CB 1.419 22 residues pruned to eliminate duplicates Z: 11 13.006 1.925 0.943 0.414 0.800 0.600 CB 1.503 8 residues pruned to eliminate duplicates Z: 30 54.499 2.367 1.144 0.626 0.966 0.724 CB 1.835 30 residues pruned to eliminate duplicates Z: 121 107.178 2.423 1.022 0.646 0.950 0.675 CB 1.834 121 residues pruned to eliminate duplicates Z: 26 43.560 2.309 0.517 0.921 0.960 0.840 CB 1.824 26 residues pruned to eliminate duplicates Z: 17 27.118 2.093 0.469 0.915 1.000 0.938 CA 1.559 17 residues pruned to eliminate duplicates Z: 7 6.528 2.097 0.181 0.479 0.833 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 39 33.420 2.200 0.659 0.417 0.974 0.579 CB 1.663 39 residues pruned to eliminate duplicates Z: 78 71.025 2.317 0.833 0.677 0.909 0.701 CB 1.780 78 residues pruned to eliminate duplicates Z: 17 49.198 2.259 1.110 0.925 1.000 0.812 CA 1.811 17 residues pruned to eliminate duplicates Z: 10 8.636 1.794 0.236 0.519 1.000 0.667 C 1.274 6 residues pruned to eliminate duplicates Z: 111 104.445 2.476 1.004 0.601 0.982 0.673 CB 1.856 111 residues pruned to eliminate duplicates Z: 19 48.848 2.375 1.024 0.845 1.000 0.833 CA 1.780 19 residues pruned to eliminate duplicates Z: 10 16.889 2.320 0.816 0.376 1.000 0.333 CB 1.525 10 residues pruned to eliminate duplicates Z: 15 17.410 2.297 0.925 0.276 0.857 0.500 CB 1.582 15 residues pruned to eliminate duplicates Z: 19 16.536 1.795 0.415 0.679 1.000 0.778 CB 1.302 19 residues pruned to eliminate duplicates Z: 56 77.085 2.417 0.874 0.728 1.000 0.673 CB 1.869 56 residues pruned to eliminate duplicates Z: 16 41.375 2.232 0.960 0.896 1.000 0.733 CB 1.749 16 residues pruned to eliminate duplicates Z: 109 99.840 2.402 0.905 0.672 0.972 0.713 CB 1.843 109 residues pruned to eliminate duplicates Z: 62 48.299 2.228 0.850 0.550 0.885 0.590 CB 1.614 60 residues pruned to eliminate duplicates Z: 129 111.321 2.454 1.023 0.616 0.945 0.664 CB 1.879 129 residues pruned to eliminate duplicates Z: 152 108.859 2.363 0.942 0.602 0.974 0.722 CB 1.799 152 residues pruned to eliminate duplicates Z: 129 107.993 2.423 1.018 0.622 0.961 0.664 CB 1.811 129 residues pruned to eliminate duplicates Z: 10 16.565 2.116 0.504 0.717 0.889 0.667 CA 1.604 10 residues pruned to eliminate duplicates Z: 38 40.050 2.263 0.811 0.597 0.892 0.730 CB 1.642 16 residues pruned to eliminate duplicates Z: 6 7.978 1.902 0.735 0.735 0.800 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 33 43.135 2.319 0.605 0.674 1.000 0.719 CB 1.746 33 residues pruned to eliminate duplicates Z: 124 94.016 2.375 0.876 0.627 0.951 0.610 CB 1.775 124 residues pruned to eliminate duplicates Z: 56 61.400 2.321 0.768 0.704 0.964 0.673 CB 1.738 56 residues pruned to eliminate duplicates Z: 51 57.362 2.321 0.856 0.677 0.920 0.700 CB 1.739 51 residues pruned to eliminate duplicates Z: 10 13.685 1.953 0.280 0.838 0.889 0.889 CA 1.534 10 residues pruned to eliminate duplicates Z: 11 15.142 1.936 0.467 0.800 0.800 0.600 CA 1.622 11 residues pruned to eliminate duplicates Z: 51 62.475 2.332 0.936 0.687 0.940 0.680 CB 1.753 51 residues pruned to eliminate duplicates Z: 11 11.085 1.698 0.300 0.735 1.000 0.600 CB 1.286 11 residues pruned to eliminate duplicates Z: 50 43.716 2.176 0.668 0.610 0.959 0.694 CB 1.616 50 residues pruned to eliminate duplicates Z: 151 107.004 2.389 0.925 0.598 0.960 0.720 CB 1.803 151 residues pruned to eliminate duplicates Z: 7 3.919 1.204 0.735 0.515 0.833 0.500 O 0.905 7 residues pruned to eliminate duplicates Z: 33 21.905 1.962 0.547 0.441 0.906 0.688 CB 1.496 33 residues pruned to eliminate duplicates Z: 9 2.049 1.258 -0.050 0.412 0.875 0.375 N 0.760 Z: 40 53.216 2.259 0.763 0.741 1.000 0.692 CB 1.724 40 residues pruned to eliminate duplicates Z: 16 47.265 2.316 1.062 0.945 1.000 0.867 CA 1.768 16 residues pruned to eliminate duplicates Z: 85 71.606 2.365 0.922 0.508 0.964 0.679 CB 1.769 85 residues pruned to eliminate duplicates Z: 115 97.094 2.413 0.948 0.666 0.939 0.623 CB 1.768 115 residues pruned to eliminate duplicates Z: 91 85.834 2.379 0.882 0.642 0.978 0.678 CB 1.810 91 residues pruned to eliminate duplicates Z: 24 38.164 2.231 0.734 0.712 0.957 0.696 CB 1.774 24 residues pruned to eliminate duplicates Z: 66 75.449 2.484 1.122 0.518 0.938 0.677 CB 1.859 66 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 128 94.053 2.399 0.840 0.617 0.945 0.685 CB 1.791 128 residues pruned to eliminate duplicates Z: 12 7.374 2.154 0.973 0.305 0.636 0.273 CB 1.021 12 residues pruned to eliminate duplicates Z: 10 9.706 2.222 0.672 0.360 0.778 0.556 CB 1.302 10 residues pruned to eliminate duplicates Z: 10 5.810 2.046 0.453 0.372 0.778 0.444 CB 0.960 10 residues pruned to eliminate duplicates Z: 9 4.781 2.049 0.620 0.358 0.625 0.500 CB 0.950 9 residues pruned to eliminate duplicates Z: 6 8.507 1.922 0.982 0.344 0.800 0.800 C 1.479 6 residues pruned to eliminate duplicates Z: 44 47.028 2.271 0.845 0.626 0.907 0.674 CB 1.676 44 residues pruned to eliminate duplicates Z: 45 56.116 2.295 0.869 0.665 0.977 0.705 CB 1.733 45 residues pruned to eliminate duplicates Z: 24 53.624 2.231 1.231 0.779 1.000 0.783 CB 1.755 24 residues pruned to eliminate duplicates Z: 46 53.762 2.301 0.883 0.638 0.956 0.689 CB 1.700 46 residues pruned to eliminate duplicates Z: 46 53.858 2.301 0.881 0.649 0.956 0.711 CB 1.690 46 residues pruned to eliminate duplicates Z: 18 57.451 2.421 1.289 0.859 1.000 0.765 CB 1.850 18 residues pruned to eliminate duplicates Z: 22 50.262 2.351 1.219 0.711 0.952 0.667 CB 1.824 22 residues pruned to eliminate duplicates Z: 48 48.126 2.260 0.892 0.619 0.894 0.617 CB 1.641 48 residues pruned to eliminate duplicates Z: 29 50.887 2.256 1.280 0.651 0.929 0.464 CB 1.750 29 residues pruned to eliminate duplicates Z: 45 49.926 2.276 0.919 0.641 0.932 0.636 CB 1.621 45 residues pruned to eliminate duplicates Z: 53 45.666 2.257 0.827 0.609 0.904 0.673 CB 1.532 53 residues pruned to eliminate duplicates Z: 37 48.514 2.279 1.080 0.598 0.944 0.611 CB 1.646 37 residues pruned to eliminate duplicates Z: 24 46.695 2.224 1.221 0.679 1.000 0.435 C 1.672 24 residues pruned to eliminate duplicates Z: 48 49.063 2.219 0.860 0.605 0.957 0.638 CB 1.640 48 residues pruned to eliminate duplicates Z: 46 46.494 2.252 0.806 0.630 0.911 0.667 CB 1.655 46 residues pruned to eliminate duplicates Z: 45 49.197 2.285 0.854 0.638 0.932 0.682 CB 1.652 45 residues pruned to eliminate duplicates Z: 44 49.369 2.221 0.864 0.637 0.977 0.698 CB 1.637 44 residues pruned to eliminate duplicates Z: 134 115.525 2.443 0.983 0.668 0.955 0.684 CB 1.854 134 residues pruned to eliminate duplicates Z: 94 88.303 2.374 0.948 0.688 0.925 0.774 CB 1.803 94 residues pruned to eliminate duplicates Z: 170 113.155 2.388 0.949 0.597 0.947 0.651 CB 1.800 170 residues pruned to eliminate duplicates Z: 75 78.929 2.371 0.817 0.692 0.973 0.730 CB 1.837 75 residues pruned to eliminate duplicates Z: 113 92.685 2.437 0.802 0.671 0.946 0.634 CB 1.799 113 residues pruned to eliminate duplicates Z: 149 100.648 2.402 0.824 0.603 0.959 0.669 CB 1.784 149 residues pruned to eliminate duplicates Z: 150 103.251 2.386 0.877 0.605 0.953 0.705 CB 1.793 150 residues pruned to eliminate duplicates Z: 73 68.328 2.378 0.674 0.706 0.931 0.806 CB 1.802 73 residues pruned to eliminate duplicates Z: 136 108.578 2.418 0.966 0.645 0.926 0.644 CB 1.854 136 residues pruned to eliminate duplicates Z: 155 99.037 2.377 0.844 0.576 0.948 0.675 CB 1.784 155 residues pruned to eliminate duplicates Z: 151 106.136 2.385 0.901 0.596 0.960 0.693 CB 1.815 151 residues pruned to eliminate duplicates Z: 118 89.915 2.425 0.840 0.630 0.915 0.667 CB 1.803 118 residues pruned to eliminate duplicates Z: 149 95.930 2.379 0.801 0.587 0.939 0.682 CB 1.802 149 residues pruned to eliminate duplicates Z: 129 100.550 2.449 0.891 0.620 0.922 0.703 CB 1.859 129 residues pruned to eliminate duplicates Z: 152 104.667 2.376 0.872 0.601 0.974 0.656 CB 1.787 152 residues pruned to eliminate duplicates Z: 73 78.145 2.401 0.769 0.702 0.986 0.736 CB 1.830 73 residues pruned to eliminate duplicates Z: 105 86.122 2.378 0.874 0.649 0.942 0.702 CB 1.751 105 residues pruned to eliminate duplicates Z: 150 105.667 2.399 0.888 0.595 0.973 0.671 CB 1.794 150 residues pruned to eliminate duplicates Z: 169 116.213 2.396 0.931 0.621 0.958 0.720 CB 1.805 169 residues pruned to eliminate duplicates Z: 151 98.741 2.376 0.820 0.594 0.947 0.653 CB 1.801 151 residues pruned to eliminate duplicates Z: 171 114.862 2.385 0.934 0.607 0.953 0.694 CB 1.810 171 residues pruned to eliminate duplicates Z: 148 101.248 2.403 0.837 0.609 0.959 0.667 CB 1.778 148 residues pruned to eliminate duplicates Z: 151 102.559 2.390 0.800 0.603 0.980 0.687 CB 1.801 151 residues pruned to eliminate duplicates Z: 73 72.238 2.394 0.724 0.713 0.944 0.819 CB 1.799 73 residues pruned to eliminate duplicates Z: 76 67.420 2.357 0.696 0.688 0.933 0.693 CB 1.757 76 residues pruned to eliminate duplicates Z: 121 101.743 2.430 0.921 0.659 0.942 0.692 CB 1.824 121 residues pruned to eliminate duplicates Z: 149 101.020 2.394 0.852 0.602 0.946 0.682 CB 1.797 149 residues pruned to eliminate duplicates Z: 117 91.138 2.403 0.885 0.648 0.914 0.681 CB 1.781 117 residues pruned to eliminate duplicates Z: 140 99.068 2.406 0.886 0.586 0.942 0.655 CB 1.809 140 residues pruned to eliminate duplicates Z: 80 81.902 2.415 0.838 0.686 0.962 0.734 CB 1.820 80 residues pruned to eliminate duplicates Z: 156 98.979 2.376 0.871 0.594 0.929 0.677 CB 1.761 156 residues pruned to eliminate duplicates Z: 149 102.412 2.395 0.911 0.592 0.939 0.669 CB 1.793 149 residues pruned to eliminate duplicates Z: 148 111.820 2.414 0.963 0.600 0.966 0.694 CB 1.831 148 residues pruned to eliminate duplicates Z: 74 77.128 2.375 0.821 0.694 0.959 0.740 CB 1.823 74 residues pruned to eliminate duplicates Z: 117 104.407 2.428 0.944 0.648 0.974 0.681 CB 1.836 117 residues pruned to eliminate duplicates Z: 107 98.945 2.427 0.957 0.699 0.925 0.651 CB 1.825 107 residues pruned to eliminate duplicates Z: 130 109.625 2.438 0.983 0.620 0.961 0.659 CB 1.855 130 residues pruned to eliminate duplicates Z: 150 99.881 2.388 0.827 0.602 0.940 0.705 CB 1.811 150 residues pruned to eliminate duplicates Z: 150 108.306 2.395 0.938 0.610 0.960 0.651 CB 1.795 150 residues pruned to eliminate duplicates Z: 86 79.943 2.386 0.870 0.642 0.941 0.706 CB 1.808 86 residues pruned to eliminate duplicates Z: 75 81.181 2.370 0.866 0.703 0.986 0.716 CB 1.798 75 residues pruned to eliminate duplicates Z: 125 94.340 2.419 0.936 0.630 0.903 0.645 CB 1.772 125 residues pruned to eliminate duplicates Z: 116 107.035 2.446 1.047 0.660 0.930 0.643 CB 1.847 116 residues pruned to eliminate duplicates Z: 151 104.370 2.390 0.922 0.599 0.953 0.673 CB 1.771 151 residues pruned to eliminate duplicates Z: 115 108.085 2.439 1.010 0.659 0.965 0.728 CB 1.847 115 residues pruned to eliminate duplicates Z: 149 111.011 2.412 0.961 0.601 0.973 0.655 CB 1.800 149 residues pruned to eliminate duplicates Z: 120 102.772 2.437 0.931 0.656 0.950 0.706 CB 1.824 120 residues pruned to eliminate duplicates Z: 129 110.121 2.451 1.030 0.620 0.945 0.641 CB 1.848 129 residues pruned to eliminate duplicates Z: 72 87.696 2.415 0.912 0.717 1.000 0.676 CB 1.852 72 residues pruned to eliminate duplicates Z: 72 74.653 2.361 0.868 0.697 0.958 0.732 CB 1.752 72 residues pruned to eliminate duplicates Z: 149 103.898 2.402 0.904 0.606 0.932 0.764 CB 1.810 149 residues pruned to eliminate duplicates Z: 149 111.049 2.401 0.947 0.616 0.966 0.669 CB 1.812 149 residues pruned to eliminate duplicates Z: 109 91.947 2.363 0.936 0.637 0.944 0.731 CB 1.801 109 residues pruned to eliminate duplicates Z: 118 104.305 2.420 0.975 0.658 0.957 0.667 CB 1.820 118 residues pruned to eliminate duplicates Z: 138 104.163 2.420 0.979 0.588 0.942 0.613 CB 1.813 138 residues pruned to eliminate duplicates Z: 159 103.534 2.397 0.921 0.587 0.937 0.671 CB 1.758 159 residues pruned to eliminate duplicates Z: 117 105.522 2.448 0.989 0.648 0.940 0.672 CB 1.866 117 residues pruned to eliminate duplicates Z: 146 107.959 2.428 0.922 0.617 0.945 0.683 CB 1.821 146 residues pruned to eliminate duplicates Z: 68 83.896 2.502 1.005 0.629 0.955 0.687 CB 1.895 68 residues pruned to eliminate duplicates Z: 69 80.774 2.463 1.013 0.625 0.956 0.662 CB 1.837 69 residues pruned to eliminate duplicates Z: 118 103.137 2.414 0.969 0.644 0.974 0.675 CB 1.800 118 residues pruned to eliminate duplicates Z: 147 108.238 2.414 0.891 0.595 0.973 0.664 CB 1.843 147 residues pruned to eliminate duplicates Z: 149 107.815 2.408 0.967 0.594 0.946 0.655 CB 1.807 149 residues pruned to eliminate duplicates Z: 150 108.430 2.391 0.973 0.602 0.946 0.651 CB 1.806 150 residues pruned to eliminate duplicates Z: 148 106.695 2.408 0.918 0.614 0.946 0.714 CB 1.809 148 residues pruned to eliminate duplicates Z: 73 88.713 2.395 0.954 0.722 0.986 0.736 CB 1.854 73 residues pruned to eliminate duplicates Z: 27 50.651 2.471 0.857 0.661 0.962 0.808 CA 1.938 27 residues pruned to eliminate duplicates Z: 159 103.229 2.393 0.913 0.585 0.937 0.665 CB 1.765 159 residues pruned to eliminate duplicates Z: 152 106.231 2.390 0.924 0.604 0.940 0.669 CB 1.811 152 residues pruned to eliminate duplicates Z: 81 91.439 2.407 1.015 0.679 0.988 0.713 CB 1.810 81 residues pruned to eliminate duplicates Z: 153 105.632 2.383 0.895 0.606 0.961 0.664 CB 1.786 153 residues pruned to eliminate duplicates Z: 134 105.596 2.406 0.952 0.650 0.940 0.714 CB 1.803 134 residues pruned to eliminate duplicates Z: 148 108.986 2.404 0.980 0.605 0.932 0.673 CB 1.834 148 residues pruned to eliminate duplicates Z: 151 109.662 2.391 0.982 0.595 0.960 0.667 CB 1.797 151 residues pruned to eliminate duplicates Z: 150 110.285 2.401 0.991 0.597 0.946 0.631 CB 1.820 150 residues pruned to eliminate duplicates Z: 114 101.153 2.440 0.969 0.661 0.929 0.735 CB 1.836 114 residues pruned to eliminate duplicates Z: 154 104.657 2.375 0.963 0.590 0.941 0.654 CB 1.770 154 residues pruned to eliminate duplicates Z: 150 111.423 2.397 0.963 0.603 0.960 0.651 CB 1.832 150 residues pruned to eliminate duplicates Z: 146 110.460 2.437 0.942 0.598 0.952 0.634 CB 1.854 146 residues pruned to eliminate duplicates Z: 116 102.150 2.434 0.929 0.659 0.939 0.643 CB 1.863 116 residues pruned to eliminate duplicates Z: 150 111.180 2.392 0.967 0.606 0.953 0.631 CB 1.838 150 residues pruned to eliminate duplicates Z: 150 108.013 2.389 0.907 0.611 0.960 0.698 CB 1.822 150 residues pruned to eliminate duplicates Z: 150 109.754 2.401 1.006 0.593 0.946 0.638 CB 1.805 150 residues pruned to eliminate duplicates Z: 150 104.770 2.393 0.912 0.608 0.940 0.705 CB 1.802 150 residues pruned to eliminate duplicates Z: 157 103.661 2.398 0.943 0.579 0.923 0.673 CB 1.789 157 residues pruned to eliminate duplicates Z: 37 60.584 2.464 1.009 0.608 0.972 0.583 CB 1.893 37 residues pruned to eliminate duplicates Z: 130 110.510 2.439 1.042 0.611 0.953 0.636 CB 1.843 130 residues pruned to eliminate duplicates Z: 119 100.924 2.409 0.979 0.650 0.932 0.678 CB 1.818 119 residues pruned to eliminate duplicates Z: 114 106.841 2.453 0.982 0.670 0.956 0.743 CB 1.848 114 residues pruned to eliminate duplicates Z: 50 58.227 2.432 1.104 0.514 0.898 0.673 CB 1.785 50 residues pruned to eliminate duplicates Z: 121 101.308 2.419 0.971 0.629 0.950 0.700 CB 1.808 121 residues pruned to eliminate duplicates Z: 160 103.691 2.385 0.908 0.582 0.943 0.660 CB 1.771 160 residues pruned to eliminate duplicates Z: 46 65.619 2.477 1.074 0.558 0.956 0.689 CB 1.883 46 residues pruned to eliminate duplicates Z: 151 107.273 2.373 0.976 0.597 0.953 0.727 CB 1.785 151 residues pruned to eliminate duplicates Z: 130 113.996 2.404 1.035 0.675 0.953 0.705 CB 1.831 130 residues pruned to eliminate duplicates Z: 149 111.301 2.406 0.993 0.600 0.953 0.696 CB 1.821 149 residues pruned to eliminate duplicates Z: 148 112.802 2.404 1.005 0.617 0.959 0.714 CB 1.802 148 residues pruned to eliminate duplicates Z: 150 103.760 2.384 0.938 0.598 0.953 0.638 CB 1.758 150 residues pruned to eliminate duplicates Z: 149 115.853 2.406 1.089 0.604 0.953 0.669 CB 1.802 149 residues pruned to eliminate duplicates Z: 113 109.383 2.454 1.041 0.675 0.955 0.652 CB 1.838 113 residues pruned to eliminate duplicates Z: 45 62.931 2.439 1.177 0.580 0.909 0.659 CB 1.820 45 residues pruned to eliminate duplicates Z: 68 83.106 2.476 1.064 0.621 0.955 0.657 CB 1.855 68 residues pruned to eliminate duplicates Z: 152 104.478 2.377 0.945 0.600 0.940 0.709 CB 1.779 152 residues pruned to eliminate duplicates Z: 149 109.300 2.399 0.990 0.604 0.946 0.716 CB 1.803 149 residues pruned to eliminate duplicates Z: 102 89.374 2.418 0.994 0.542 0.950 0.604 CB 1.862 102 residues pruned to eliminate duplicates Z: 149 110.847 2.413 0.967 0.602 0.966 0.676 CB 1.803 149 residues pruned to eliminate duplicates Z: 148 115.965 2.421 0.983 0.610 0.973 0.701 CB 1.845 148 residues pruned to eliminate duplicates Z: 151 107.547 2.375 0.977 0.600 0.953 0.633 CB 1.784 151 residues pruned to eliminate duplicates Z: 150 112.509 2.407 0.976 0.601 0.966 0.664 CB 1.822 150 residues pruned to eliminate duplicates Z: 150 111.312 2.395 1.017 0.608 0.940 0.651 CB 1.812 150 residues pruned to eliminate duplicates Z: 149 114.358 2.409 1.023 0.602 0.959 0.595 CB 1.825 149 residues pruned to eliminate duplicates Z: 170 118.367 2.389 0.998 0.617 0.941 0.686 CB 1.815 170 residues pruned to eliminate duplicates Z: 151 106.534 2.387 0.947 0.598 0.940 0.700 CB 1.812 151 residues pruned to eliminate duplicates Z: 149 115.004 2.400 0.983 0.613 0.973 0.649 CB 1.834 149 residues pruned to eliminate duplicates Z: 149 110.417 2.398 0.994 0.596 0.953 0.635 CB 1.817 149 residues pruned to eliminate duplicates Z: 149 112.704 2.402 0.957 0.606 0.973 0.642 CB 1.831 149 residues pruned to eliminate duplicates Z: 101 94.970 2.443 1.056 0.557 0.950 0.670 CB 1.883 101 residues pruned to eliminate duplicates Z: 46 42.515 2.283 0.919 0.413 0.933 0.644 CB 1.698 46 residues pruned to eliminate duplicates Z: 85 73.789 2.363 0.996 0.507 0.952 0.667 CB 1.779 85 residues pruned to eliminate duplicates Z: 148 107.814 2.404 0.935 0.609 0.959 0.694 CB 1.797 148 residues pruned to eliminate duplicates Z: 35 36.186 2.277 0.745 0.411 0.971 0.735 CB 1.767 35 residues pruned to eliminate duplicates Z: 150 111.262 2.402 0.968 0.596 0.966 0.678 CB 1.820 150 residues pruned to eliminate duplicates Z: 35 34.070 2.249 0.731 0.422 0.971 0.647 CB 1.678 35 residues pruned to eliminate duplicates Z: 31 26.913 2.210 0.665 0.436 0.933 0.633 CB 1.528 31 residues pruned to eliminate duplicates Z: 32 31.191 2.239 0.742 0.406 0.935 0.677 CB 1.695 32 residues pruned to eliminate duplicates Z: 33 32.469 2.182 0.741 0.422 0.969 0.719 CB 1.692 33 residues pruned to eliminate duplicates Z: 149 110.325 2.412 0.947 0.603 0.959 0.662 CB 1.825 149 residues pruned to eliminate duplicates Z: 151 99.057 2.349 0.951 0.563 0.940 0.647 CB 1.766 151 residues pruned to eliminate duplicates Z: 155 108.794 2.402 0.970 0.594 0.942 0.656 CB 1.800 155 residues pruned to eliminate duplicates Z: 160 108.051 2.386 0.991 0.596 0.931 0.642 CB 1.768 160 residues pruned to eliminate duplicates Z: 147 111.548 2.409 0.991 0.597 0.959 0.637 CB 1.830 147 residues pruned to eliminate duplicates Z: 152 111.877 2.370 1.010 0.606 0.974 0.642 CB 1.775 152 residues pruned to eliminate duplicates Z: 148 118.005 2.417 1.054 0.619 0.959 0.673 CB 1.826 148 residues pruned to eliminate duplicates Z: 149 112.976 2.403 0.998 0.604 0.966 0.655 CB 1.814 149 residues pruned to eliminate duplicates Z: 19 24.878 2.140 0.504 0.517 1.000 0.667 CB 1.791 19 residues pruned to eliminate duplicates Z: 37 34.321 2.236 0.914 0.415 0.917 0.639 CB 1.594 37 residues pruned to eliminate duplicates Z: 22 23.456 2.002 0.518 0.571 0.952 0.667 CB 1.651 22 residues pruned to eliminate duplicates Z: 19 25.025 2.128 0.490 0.548 1.000 0.722 CA 1.776 19 residues pruned to eliminate duplicates Z: 36 30.108 2.254 0.634 0.394 0.971 0.686 CB 1.591 36 residues pruned to eliminate duplicates Z: 19 22.489 1.959 0.705 0.625 0.944 0.722 CB 1.494 19 residues pruned to eliminate duplicates Z: 150 110.632 2.397 0.975 0.606 0.966 0.691 CB 1.791 150 residues pruned to eliminate duplicates Z: 31 26.689 2.186 0.670 0.441 0.933 0.567 CB 1.520 31 residues pruned to eliminate duplicates Z: 22 24.525 2.018 0.711 0.525 1.000 0.714 CB 1.512 22 residues pruned to eliminate duplicates Z: 15 20.767 1.882 0.845 0.716 0.929 0.500 CB 1.415 15 residues pruned to eliminate duplicates Z: 16 27.540 2.076 0.895 0.669 1.000 0.533 CA 1.547 16 residues pruned to eliminate duplicates Z: 17 23.543 1.924 0.941 0.638 1.000 0.438 C 1.384 17 residues pruned to eliminate duplicates Z: 14 23.093 2.125 0.879 0.715 1.000 0.692 C 1.320 14 residues pruned to eliminate duplicates Z: 14 31.504 2.004 1.187 0.811 1.000 0.692 CB 1.520 15 residues pruned to eliminate duplicates Z: 14 28.569 1.966 0.940 0.887 1.000 0.769 CB 1.498 14 residues pruned to eliminate duplicates Z: 19 29.056 2.165 0.869 0.531 0.944 0.500 C 1.739 19 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 180 CC for partial structure against native data = 40.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.496, Connect. = 0.767 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.824 for dens.mod. cycle 3 = 0.300, Contrast = 0.708, Connect. = 0.828 for dens.mod. cycle 4 = 0.300, Contrast = 0.724, Connect. = 0.831 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.833 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.834 for dens.mod. cycle 7 = 0.300, Contrast = 0.748, Connect. = 0.835 for dens.mod. cycle 8 = 0.300, Contrast = 0.754, Connect. = 0.836 for dens.mod. cycle 9 = 0.300, Contrast = 0.759, Connect. = 0.836 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1325 peaks > 0.5 sigma used to seed fragment search Space for about 229 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 68.487 2.486 1.330 0.884 0.952 0.857 CB 1.957 B: 25 73.763 2.485 1.242 0.927 0.958 0.875 C 1.976 C: 23 62.917 2.402 1.294 0.903 0.909 0.727 CB 1.909 23 residues pruned to eliminate duplicates D: 23 68.088 2.413 1.332 0.919 0.955 0.818 CB 1.905 22 residues pruned to eliminate duplicates E: 19 48.585 2.417 0.903 0.877 1.000 0.889 CB 1.808 F: 22 65.995 2.451 1.150 0.907 1.000 0.952 CA 1.944 23 residues pruned to eliminate duplicates G: 22 65.984 2.459 1.069 0.924 1.000 0.857 CA 1.987 22 residues pruned to eliminate duplicates H: 19 58.047 2.423 1.274 0.874 1.000 0.833 CB 1.807 19 residues pruned to eliminate duplicates I: 21 63.186 2.470 1.142 0.915 0.950 0.900 C 1.986 21 residues pruned to eliminate duplicates J: 26 56.281 2.363 0.946 0.892 0.960 0.800 CB 1.832 26 residues pruned to eliminate duplicates K: 21 55.800 2.494 0.751 0.940 1.000 0.850 CB 1.984 21 residues pruned to eliminate duplicates L: 26 59.835 2.395 0.946 0.906 0.960 0.760 CB 1.902 26 residues pruned to eliminate duplicates M: 26 66.812 2.399 1.067 0.935 1.000 0.840 C 1.878 26 residues pruned to eliminate duplicates N: 19 54.608 2.446 1.026 0.872 1.000 0.889 CB 1.893 19 residues pruned to eliminate duplicates O: 23 64.399 2.397 1.358 0.910 0.909 0.682 CB 1.894 23 residues pruned to eliminate duplicates P: 19 56.628 2.435 1.138 0.886 1.000 0.889 CA 1.849 19 residues pruned to eliminate duplicates Q: 15 47.146 2.457 0.952 0.907 1.000 0.786 CB 1.868 15 residues pruned to eliminate duplicates R: 17 28.354 2.254 0.292 0.936 1.000 1.000 CA 1.696 S: 19 56.310 2.446 1.212 0.866 1.000 0.833 CB 1.795 19 residues pruned to eliminate duplicates T: 21 65.854 2.509 1.173 0.940 0.950 0.850 CA 1.974 21 residues pruned to eliminate duplicates U: 17 38.717 2.337 0.674 0.930 1.000 0.938 CA 1.729 17 residues pruned to eliminate duplicates V: 12 34.285 2.404 0.790 0.860 0.909 0.909 CA 1.944 12 residues pruned to eliminate duplicates W: 19 46.723 2.417 0.779 0.859 1.000 0.833 CA 1.885 19 residues pruned to eliminate duplicates X: 23 59.911 2.378 1.208 0.890 0.955 0.773 CB 1.833 23 residues pruned to eliminate duplicates Y: 26 64.465 2.367 1.099 0.895 0.960 0.720 C 1.937 26 residues pruned to eliminate duplicates Z: 18 51.106 2.486 1.071 0.849 0.941 0.765 CB 1.897 18 residues pruned to eliminate duplicates Z: 27 54.303 2.296 0.890 0.901 1.000 0.846 CB 1.751 27 residues pruned to eliminate duplicates Z: 16 29.559 2.417 0.221 0.930 1.000 1.000 CA 1.808 17 residues pruned to eliminate duplicates Z: 19 46.399 2.428 0.794 0.876 1.000 0.833 CA 1.825 19 residues pruned to eliminate duplicates Z: 22 58.487 2.446 0.887 0.910 1.000 0.905 CB 1.961 22 residues pruned to eliminate duplicates Z: 26 55.307 2.378 0.865 0.882 0.960 0.840 CB 1.880 26 residues pruned to eliminate duplicates Z: 16 32.960 2.397 0.488 0.914 1.000 0.933 CA 1.688 16 residues pruned to eliminate duplicates Z: 21 72.887 2.533 1.231 0.938 1.000 0.800 C 2.005 21 residues pruned to eliminate duplicates Z: 7 17.469 2.224 0.810 0.608 1.000 0.667 CA 1.598 Z: 22 48.221 2.400 0.582 0.920 1.000 0.905 CA 1.952 22 residues pruned to eliminate duplicates Z: 26 63.601 2.400 0.968 0.926 1.000 0.880 C 1.889 26 residues pruned to eliminate duplicates Z: 21 55.719 2.476 0.805 0.934 1.000 0.900 C 1.944 21 residues pruned to eliminate duplicates Z: 16 39.180 2.436 0.641 0.925 1.000 1.000 CA 1.775 16 residues pruned to eliminate duplicates Z: 26 57.926 2.331 0.998 0.901 0.960 0.720 CB 1.850 26 residues pruned to eliminate duplicates Z: 148 113.720 2.412 0.977 0.611 0.966 0.707 CB 1.833 70 residues pruned to eliminate duplicates Z: 19 44.442 2.369 0.974 0.822 0.944 0.722 CB 1.793 19 residues pruned to eliminate duplicates Z: 26 62.101 2.385 0.983 0.909 1.000 0.720 CB 1.863 26 residues pruned to eliminate duplicates Z: 22 57.181 2.432 0.976 0.902 0.952 0.905 CA 1.944 22 residues pruned to eliminate duplicates Z: 26 56.208 2.340 0.814 0.921 1.000 0.720 C 1.864 26 residues pruned to eliminate duplicates Z: 17 27.744 2.299 0.270 0.914 1.000 0.875 CA 1.679 17 residues pruned to eliminate duplicates Z: 16 44.098 2.488 0.859 0.852 1.000 0.867 CB 1.821 16 residues pruned to eliminate duplicates Z: 26 47.904 2.314 0.587 0.936 1.000 0.880 CB 1.817 26 residues pruned to eliminate duplicates Z: 16 31.273 2.435 0.265 0.934 1.000 0.933 CA 1.828 16 residues pruned to eliminate duplicates Z: 25 44.017 2.407 0.447 0.921 0.958 0.917 CB 1.895 25 residues pruned to eliminate duplicates Z: 22 70.142 2.445 1.390 0.916 0.952 0.714 CB 1.942 22 residues pruned to eliminate duplicates Z: 21 68.516 2.532 1.102 0.911 1.000 0.900 CA 2.040 21 residues pruned to eliminate duplicates Z: 22 65.612 2.457 1.354 0.870 0.905 0.810 CB 1.997 22 residues pruned to eliminate duplicates Z: 17 35.619 2.314 0.580 0.907 1.000 0.938 CA 1.730 17 residues pruned to eliminate duplicates Z: 17 38.526 2.280 0.791 0.885 1.000 0.938 CA 1.703 17 residues pruned to eliminate duplicates Z: 22 62.027 2.442 0.972 0.940 1.000 0.810 CB 1.951 22 residues pruned to eliminate duplicates Z: 24 56.165 2.350 1.014 0.913 0.957 0.783 CB 1.831 24 residues pruned to eliminate duplicates Z: 25 47.600 2.444 0.476 0.924 0.958 0.833 CB 1.975 25 residues pruned to eliminate duplicates Z: 16 46.211 2.402 1.317 0.850 0.867 0.800 C 1.832 16 residues pruned to eliminate duplicates Z: 22 59.935 2.387 0.970 0.944 1.000 0.857 CA 1.926 22 residues pruned to eliminate duplicates Z: 26 50.812 2.404 0.643 0.906 0.960 0.840 C 1.907 26 residues pruned to eliminate duplicates Z: 11 22.024 2.023 0.761 0.808 0.900 0.700 CA 1.661 11 residues pruned to eliminate duplicates Z: 25 51.886 2.469 0.543 0.916 1.000 0.875 CB 1.963 25 residues pruned to eliminate duplicates Z: 27 45.551 2.278 0.554 0.908 1.000 0.923 CB 1.792 27 residues pruned to eliminate duplicates Z: 17 31.394 2.314 0.437 0.934 1.000 1.000 CA 1.647 17 residues pruned to eliminate duplicates Z: 22 53.921 2.372 0.954 0.907 1.000 0.905 CB 1.805 22 residues pruned to eliminate duplicates Z: 13 21.813 1.958 0.599 0.888 1.000 0.917 CA 1.450 13 residues pruned to eliminate duplicates Z: 6 8.659 2.173 0.243 0.635 1.000 0.600 CA 1.263 6 residues pruned to eliminate duplicates Z: 26 48.544 2.318 0.581 0.922 1.000 0.840 CB 1.863 26 residues pruned to eliminate duplicates Z: 25 57.690 2.456 0.673 0.922 1.000 0.875 CB 2.016 25 residues pruned to eliminate duplicates Z: 23 48.920 2.341 0.848 0.910 0.955 0.864 CB 1.792 23 residues pruned to eliminate duplicates Z: 17 34.695 2.305 0.584 0.921 1.000 0.938 CA 1.671 17 residues pruned to eliminate duplicates Z: 15 49.813 2.453 1.006 0.928 1.000 0.929 CB 1.894 15 residues pruned to eliminate duplicates Z: 26 56.678 2.391 0.926 0.909 0.960 0.800 C 1.820 26 residues pruned to eliminate duplicates Z: 181 113.559 2.399 0.880 0.599 0.956 0.644 CB 1.787 170 residues pruned to eliminate duplicates Z: 22 66.801 2.468 1.439 0.902 0.905 0.619 C 1.910 22 residues pruned to eliminate duplicates Z: 25 40.131 2.407 0.335 0.900 0.958 0.792 CB 1.900 25 residues pruned to eliminate duplicates Z: 22 58.467 2.422 1.009 0.919 1.000 0.905 CB 1.848 22 residues pruned to eliminate duplicates Z: 26 54.134 2.379 0.994 0.868 0.880 0.720 CB 1.896 26 residues pruned to eliminate duplicates Z: 21 48.914 2.485 0.638 0.938 0.950 0.900 C 1.967 21 residues pruned to eliminate duplicates Z: 9 23.861 2.395 0.839 0.525 1.000 0.750 CA 1.869 9 residues pruned to eliminate duplicates Z: 21 56.001 2.467 0.863 0.929 1.000 0.900 CB 1.907 21 residues pruned to eliminate duplicates Z: 17 47.031 2.322 1.032 0.917 1.000 0.812 CA 1.759 17 residues pruned to eliminate duplicates Z: 17 38.762 2.323 0.733 0.934 1.000 0.938 CA 1.679 17 residues pruned to eliminate duplicates Z: 23 68.699 2.386 1.558 0.896 0.909 0.909 CB 1.891 23 residues pruned to eliminate duplicates Z: 14 25.878 1.943 0.702 0.924 1.000 0.846 CB 1.525 14 residues pruned to eliminate duplicates Z: 9 10.806 1.990 0.003 0.781 1.000 0.750 CB 1.494 9 residues pruned to eliminate duplicates Z: 13 17.694 2.002 0.220 0.874 1.000 0.917 CB 1.522 13 residues pruned to eliminate duplicates Z: 24 66.276 2.401 1.188 0.932 1.000 0.435 C 1.837 24 residues pruned to eliminate duplicates Z: 25 46.288 2.378 0.455 0.932 1.000 0.833 CB 1.906 25 residues pruned to eliminate duplicates Z: 56 42.212 2.180 0.696 0.586 0.927 0.618 CB 1.529 21 residues pruned to eliminate duplicates Z: 18 56.470 2.463 1.221 0.871 1.000 0.765 CB 1.826 18 residues pruned to eliminate duplicates Z: 21 77.076 2.527 1.488 0.915 0.950 0.550 C 2.039 21 residues pruned to eliminate duplicates Z: 6 13.851 2.137 1.255 0.529 0.800 0.400 CA 1.562 6 residues pruned to eliminate duplicates Z: 26 50.738 2.329 0.822 0.871 0.960 0.760 CB 1.817 26 residues pruned to eliminate duplicates Z: 16 42.987 2.423 0.795 0.928 1.000 0.933 CA 1.788 16 residues pruned to eliminate duplicates Z: 11 19.942 1.956 0.606 0.788 1.000 0.500 CA 1.559 11 residues pruned to eliminate duplicates Z: 9 15.164 1.983 0.423 0.708 1.000 1.000 C 1.574 9 residues pruned to eliminate duplicates Z: 26 46.906 2.311 0.522 0.927 1.000 0.920 CB 1.869 26 residues pruned to eliminate duplicates Z: 115 97.540 2.406 0.894 0.680 0.939 0.614 CB 1.810 115 residues pruned to eliminate duplicates Z: 22 67.516 2.490 1.199 0.908 0.952 0.667 CB 2.006 22 residues pruned to eliminate duplicates Z: 10 9.415 1.801 0.314 0.761 0.889 0.778 CB 1.184 10 residues pruned to eliminate duplicates Z: 12 11.627 1.923 0.280 0.792 0.727 0.455 CA 1.515 12 residues pruned to eliminate duplicates Z: 30 25.575 2.122 0.492 0.451 0.966 0.724 CB 1.633 30 residues pruned to eliminate duplicates Z: 26 41.878 2.356 0.480 0.892 0.960 0.880 CB 1.797 26 residues pruned to eliminate duplicates Z: 120 102.948 2.433 0.945 0.653 0.958 0.664 CB 1.805 122 residues pruned to eliminate duplicates Z: 11 14.627 1.926 0.476 0.750 0.900 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 10 12.062 1.974 0.255 0.711 0.889 0.444 CB 1.508 10 residues pruned to eliminate duplicates Z: 6 14.662 2.083 0.725 0.752 1.000 0.600 CA 1.457 6 residues pruned to eliminate duplicates Z: 13 23.637 2.006 0.619 0.849 1.000 0.833 CB 1.558 13 residues pruned to eliminate duplicates Z: 10 13.871 1.843 0.519 0.749 1.000 0.667 C 1.322 10 residues pruned to eliminate duplicates Z: 22 62.585 2.445 1.241 0.914 0.905 0.476 CB 1.949 22 residues pruned to eliminate duplicates Z: 114 103.054 2.449 0.949 0.663 0.947 0.646 CB 1.844 114 residues pruned to eliminate duplicates Z: 7 7.910 1.928 -0.088 0.840 1.000 0.833 CA 1.370 7 residues pruned to eliminate duplicates Z: 149 108.229 2.396 0.949 0.619 0.946 0.655 CB 1.801 149 residues pruned to eliminate duplicates Z: 141 100.450 2.429 0.913 0.590 0.914 0.607 CB 1.833 141 residues pruned to eliminate duplicates Z: 22 66.312 2.461 1.295 0.912 0.905 0.905 CA 2.007 22 residues pruned to eliminate duplicates Z: 26 43.471 2.294 0.573 0.881 0.960 0.840 C 1.817 26 residues pruned to eliminate duplicates Z: 17 24.011 2.158 0.933 0.477 0.875 0.625 CB 1.683 17 residues pruned to eliminate duplicates Z: 14 24.308 1.927 0.722 0.871 1.000 0.538 CA 1.481 14 residues pruned to eliminate duplicates Z: 11 5.732 1.955 0.418 0.228 0.800 0.400 CB 1.123 11 residues pruned to eliminate duplicates Z: 148 109.558 2.407 0.919 0.610 0.966 0.646 CB 1.824 148 residues pruned to eliminate duplicates Z: 12 30.615 2.073 0.952 0.908 1.000 0.818 CB 1.620 12 residues pruned to eliminate duplicates Z: 21 78.938 2.560 1.368 0.921 1.000 0.900 C 2.049 21 residues pruned to eliminate duplicates Z: 13 15.528 1.901 0.246 0.806 1.000 0.750 CA 1.449 13 residues pruned to eliminate duplicates Z: 17 28.056 2.234 0.405 0.906 1.000 1.000 CA 1.589 17 residues pruned to eliminate duplicates Z: 9 15.358 1.939 0.493 0.800 1.000 0.750 CA 1.443 9 residues pruned to eliminate duplicates Z: 116 103.541 2.450 0.900 0.666 0.948 0.670 CB 1.876 116 residues pruned to eliminate duplicates Z: 14 12.367 1.958 0.709 0.244 1.000 0.615 CB 1.378 14 residues pruned to eliminate duplicates Z: 32 31.687 2.227 0.944 0.494 0.774 0.452 CB 1.709 32 residues pruned to eliminate duplicates Z: 15 49.185 2.420 1.221 0.877 1.000 0.714 CB 1.776 15 residues pruned to eliminate duplicates Z: 13 14.660 1.906 0.442 0.739 0.917 0.500 CB 1.355 13 residues pruned to eliminate duplicates Z: 8 16.115 2.061 0.328 0.913 1.000 1.000 CA 1.575 8 residues pruned to eliminate duplicates Z: 14 27.509 1.928 0.939 0.882 1.000 0.538 CB 1.477 14 residues pruned to eliminate duplicates Z: 147 112.402 2.419 0.995 0.603 0.959 0.637 CB 1.822 147 residues pruned to eliminate duplicates Z: 17 45.409 2.255 1.108 0.950 1.000 0.812 CA 1.647 17 residues pruned to eliminate duplicates Z: 26 45.940 2.305 0.665 0.877 0.960 0.840 CB 1.811 26 residues pruned to eliminate duplicates Z: 14 24.431 1.944 0.685 0.863 1.000 0.769 CA 1.517 14 residues pruned to eliminate duplicates Z: 10 15.763 2.078 0.510 0.798 0.778 0.667 CA 1.659 10 residues pruned to eliminate duplicates Z: 57 71.179 2.510 1.176 0.500 0.929 0.518 CB 1.876 57 residues pruned to eliminate duplicates Z: 11 17.403 2.079 0.255 0.817 1.000 0.800 CB 1.601 11 residues pruned to eliminate duplicates Z: 7 13.448 2.341 1.092 0.319 0.833 0.333 CB 1.642 7 residues pruned to eliminate duplicates Z: 22 77.906 2.481 1.606 0.910 0.952 0.810 CB 1.959 22 residues pruned to eliminate duplicates Z: 107 90.468 2.405 0.888 0.678 0.906 0.736 CB 1.814 107 residues pruned to eliminate duplicates Z: 15 46.897 2.409 1.112 0.889 1.000 0.786 CB 1.773 15 residues pruned to eliminate duplicates Z: 13 26.213 1.979 0.808 0.900 1.000 0.833 CB 1.510 13 residues pruned to eliminate duplicates Z: 6 4.558 1.312 0.776 0.571 1.000 0.600 O 0.817 6 residues pruned to eliminate duplicates Z: 46 62.802 2.429 1.117 0.577 0.933 0.689 CB 1.811 46 residues pruned to eliminate duplicates Z: 12 6.623 2.056 0.573 0.407 0.545 0.364 CB 1.248 12 residues pruned to eliminate duplicates Z: 9 13.538 2.013 0.282 0.698 1.000 0.500 CB 1.549 9 residues pruned to eliminate duplicates Z: 30 21.791 2.139 0.491 0.425 0.931 0.552 CB 1.473 30 residues pruned to eliminate duplicates Z: 26 43.084 2.280 0.630 0.902 0.960 0.680 CB 1.723 26 residues pruned to eliminate duplicates Z: 12 14.446 1.972 0.239 0.823 0.909 0.818 CB 1.482 12 residues pruned to eliminate duplicates Z: 22 57.678 2.431 0.997 0.911 0.952 0.762 C 1.929 22 residues pruned to eliminate duplicates Z: 25 43.352 2.397 0.482 0.923 0.917 0.875 CB 1.910 25 residues pruned to eliminate duplicates Z: 89 79.614 2.355 0.911 0.643 0.943 0.625 CB 1.750 89 residues pruned to eliminate duplicates Z: 16 49.593 2.436 1.038 0.923 1.000 0.733 CA 1.812 16 residues pruned to eliminate duplicates Z: 151 110.345 2.376 0.971 0.604 0.960 0.640 CB 1.815 151 residues pruned to eliminate duplicates Z: 17 22.905 2.099 0.934 0.494 0.875 0.750 CA 1.622 17 residues pruned to eliminate duplicates Z: 7 4.048 1.769 0.043 0.485 0.667 0.667 CB 1.363 7 residues pruned to eliminate duplicates Z: 13 20.363 1.940 0.569 0.854 1.000 0.833 CB 1.426 13 residues pruned to eliminate duplicates Z: 36 31.028 2.193 0.767 0.415 0.914 0.543 CB 1.619 36 residues pruned to eliminate duplicates Z: 9 11.293 1.892 0.078 0.826 1.000 0.875 CB 1.475 9 residues pruned to eliminate duplicates Z: 12 36.884 2.460 0.920 0.930 1.000 1.000 CB 1.646 12 residues pruned to eliminate duplicates Z: 7 13.452 2.062 0.536 0.703 1.000 0.667 CB 1.441 7 residues pruned to eliminate duplicates Z: 23 59.994 2.340 1.319 0.904 0.909 0.545 C 1.847 23 residues pruned to eliminate duplicates Z: 19 47.626 2.347 1.060 0.872 0.944 0.778 CA 1.792 19 residues pruned to eliminate duplicates Z: 87 76.896 2.345 0.812 0.654 0.942 0.733 CB 1.795 87 residues pruned to eliminate duplicates Z: 30 29.174 2.170 0.584 0.477 1.000 0.586 CB 1.613 30 residues pruned to eliminate duplicates Z: 9 14.466 1.936 0.578 0.774 0.875 0.375 C 1.502 9 residues pruned to eliminate duplicates Z: 17 39.870 2.266 0.838 0.929 1.000 0.812 CA 1.675 17 residues pruned to eliminate duplicates Z: 6 15.768 2.283 0.781 0.809 1.000 1.000 CA 1.325 6 residues pruned to eliminate duplicates Z: 34 25.135 2.118 0.699 0.395 0.879 0.606 CB 1.546 34 residues pruned to eliminate duplicates Z: 25 55.620 2.464 0.674 0.925 0.958 0.833 CB 2.015 25 residues pruned to eliminate duplicates Z: 12 26.933 2.055 0.791 0.908 1.000 0.818 CB 1.566 12 residues pruned to eliminate duplicates Z: 108 80.046 2.351 0.884 0.518 0.944 0.598 CB 1.819 108 residues pruned to eliminate duplicates Z: 26 42.355 2.356 0.433 0.908 0.960 0.920 C 1.856 26 residues pruned to eliminate duplicates Z: 16 19.957 1.712 0.642 0.814 1.000 0.667 CB 1.395 16 residues pruned to eliminate duplicates Z: 149 103.205 2.401 0.937 0.595 0.926 0.628 CB 1.799 149 residues pruned to eliminate duplicates Z: 6 4.388 1.725 0.070 0.457 0.800 0.400 N 1.387 Z: 7 10.867 2.012 0.583 0.669 0.833 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 17 50.520 2.297 1.155 0.934 1.000 0.812 CA 1.779 17 residues pruned to eliminate duplicates Z: 13 20.716 1.941 0.785 0.868 0.833 0.833 CA 1.513 13 residues pruned to eliminate duplicates Z: 138 119.069 2.417 1.088 0.650 0.949 0.613 CB 1.847 138 residues pruned to eliminate duplicates Z: 17 23.631 1.978 0.579 0.677 1.000 0.688 CA 1.608 17 residues pruned to eliminate duplicates Z: 22 68.625 2.491 1.271 0.906 0.952 0.810 CB 1.977 22 residues pruned to eliminate duplicates Z: 22 57.003 2.322 1.192 0.866 0.952 0.667 CB 1.879 22 residues pruned to eliminate duplicates Z: 71 78.130 2.401 0.872 0.704 0.943 0.743 CB 1.829 71 residues pruned to eliminate duplicates Z: 20 20.161 2.157 0.990 0.255 0.895 0.474 CB 1.594 20 residues pruned to eliminate duplicates Z: 83 73.341 2.345 0.821 0.667 0.939 0.659 CB 1.730 79 residues pruned to eliminate duplicates Z: 15 23.016 1.820 0.813 0.848 1.000 0.714 CA 1.382 15 residues pruned to eliminate duplicates Z: 9 12.226 1.951 0.128 0.825 1.000 0.875 CA 1.483 9 residues pruned to eliminate duplicates Z: 40 33.319 2.167 0.779 0.439 0.923 0.667 CB 1.597 40 residues pruned to eliminate duplicates Z: 8 7.834 2.077 0.314 0.214 1.000 0.429 CB 1.521 8 residues pruned to eliminate duplicates Z: 19 51.582 2.381 1.053 0.864 1.000 0.611 CB 1.824 19 residues pruned to eliminate duplicates Z: 143 98.146 2.404 0.853 0.584 0.937 0.669 CB 1.821 143 residues pruned to eliminate duplicates Z: 15 41.611 2.316 1.138 0.904 0.929 0.857 CB 1.723 15 residues pruned to eliminate duplicates Z: 24 67.838 2.527 1.117 0.913 0.957 0.783 CB 1.957 24 residues pruned to eliminate duplicates Z: 18 61.420 2.434 1.350 0.864 1.000 0.706 CB 1.909 18 residues pruned to eliminate duplicates Z: 129 103.010 2.435 0.931 0.595 0.961 0.672 CB 1.840 129 residues pruned to eliminate duplicates Z: 29 48.074 2.338 0.931 0.647 0.964 0.750 CA 1.820 29 residues pruned to eliminate duplicates Z: 6 7.065 2.223 -0.115 0.714 0.800 0.800 CB 1.653 6 residues pruned to eliminate duplicates Z: 9 10.287 1.812 0.147 0.780 1.000 0.625 C 1.367 9 residues pruned to eliminate duplicates Z: 7 8.100 1.985 0.769 0.287 0.833 0.667 CA 1.436 7 residues pruned to eliminate duplicates Z: 8 13.545 2.080 0.282 0.793 1.000 1.000 CA 1.484 8 residues pruned to eliminate duplicates Z: 18 31.707 2.089 1.099 0.819 0.824 0.412 CB 1.614 18 residues pruned to eliminate duplicates Z: 17 23.702 2.282 0.940 0.336 0.938 0.625 CA 1.708 17 residues pruned to eliminate duplicates Z: 44 56.993 2.485 1.047 0.567 0.884 0.651 CB 1.812 44 residues pruned to eliminate duplicates Z: 18 59.025 2.484 1.213 0.863 1.000 0.941 CB 1.911 18 residues pruned to eliminate duplicates Z: 11 15.476 1.957 0.512 0.747 0.900 0.600 CB 1.474 11 residues pruned to eliminate duplicates Z: 17 48.265 2.273 1.165 0.938 1.000 0.938 CA 1.706 17 residues pruned to eliminate duplicates Z: 148 104.628 2.403 0.861 0.617 0.946 0.633 CB 1.827 148 residues pruned to eliminate duplicates Z: 24 20.822 2.014 0.440 0.523 1.000 0.739 CB 1.465 24 residues pruned to eliminate duplicates Z: 29 19.828 1.948 0.399 0.535 0.893 0.500 CB 1.489 29 residues pruned to eliminate duplicates Z: 13 28.388 1.975 0.967 0.859 1.000 0.667 CB 1.553 13 residues pruned to eliminate duplicates Z: 66 73.198 2.428 0.971 0.608 0.923 0.662 CB 1.854 66 residues pruned to eliminate duplicates Z: 14 42.332 2.348 0.918 0.887 1.000 0.692 CB 1.879 14 residues pruned to eliminate duplicates Z: 18 44.035 2.223 1.105 0.931 1.000 0.765 CA 1.595 18 residues pruned to eliminate duplicates Z: 9 7.767 2.155 0.597 0.384 0.750 0.250 CB 1.203 9 residues pruned to eliminate duplicates Z: 155 102.345 2.404 0.884 0.591 0.929 0.701 CB 1.799 155 residues pruned to eliminate duplicates Z: 35 33.001 2.246 0.818 0.410 0.912 0.588 CB 1.670 35 residues pruned to eliminate duplicates Z: 10 20.505 2.522 1.134 0.278 0.889 0.556 CB 1.837 10 residues pruned to eliminate duplicates Z: 54 55.345 2.226 0.852 0.670 0.943 0.623 CB 1.671 54 residues pruned to eliminate duplicates Z: 137 105.132 2.378 1.016 0.601 0.956 0.610 CB 1.787 137 residues pruned to eliminate duplicates Z: 6 4.195 1.954 0.073 0.289 0.800 0.600 CA 1.417 6 residues pruned to eliminate duplicates Z: 24 53.138 2.483 0.610 0.939 1.000 1.000 CB 1.926 24 residues pruned to eliminate duplicates Z: 19 46.503 2.382 0.934 0.867 0.944 0.833 CB 1.843 19 residues pruned to eliminate duplicates Z: 9 9.049 1.801 0.120 0.770 1.000 0.625 CB 1.249 9 residues pruned to eliminate duplicates Z: 52 64.567 2.404 0.838 0.709 0.941 0.686 CB 1.799 52 residues pruned to eliminate duplicates Z: 89 70.973 2.386 0.949 0.486 0.955 0.693 CB 1.728 89 residues pruned to eliminate duplicates Z: 30 29.526 2.209 0.414 0.610 0.966 0.655 CB 1.637 30 residues pruned to eliminate duplicates Z: 166 103.266 2.370 0.825 0.616 0.921 0.691 CB 1.807 166 residues pruned to eliminate duplicates Z: 12 33.149 2.093 1.063 0.921 1.000 0.818 CA 1.629 12 residues pruned to eliminate duplicates Z: 23 42.715 2.390 0.833 0.732 0.955 0.818 CB 1.768 23 residues pruned to eliminate duplicates Z: 16 14.468 1.837 0.329 0.585 1.000 0.733 CB 1.410 16 residues pruned to eliminate duplicates Z: 21 26.474 2.214 0.424 0.644 0.950 0.700 CB 1.728 21 residues pruned to eliminate duplicates Z: 15 45.663 2.494 0.870 0.914 1.000 0.786 CA 1.851 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 56 49.386 2.259 0.908 0.564 0.909 0.655 CB 1.597 56 residues pruned to eliminate duplicates Z: 55 42.405 2.257 0.725 0.575 0.907 0.611 CB 1.520 55 residues pruned to eliminate duplicates Z: 47 55.510 2.324 0.883 0.634 0.935 0.761 CB 1.764 47 residues pruned to eliminate duplicates Z: 28 48.624 2.367 1.202 0.647 0.889 0.704 CB 1.760 28 residues pruned to eliminate duplicates Z: 47 48.380 2.287 0.758 0.651 0.935 0.717 CB 1.649 47 residues pruned to eliminate duplicates Z: 54 42.050 2.240 0.783 0.563 0.868 0.585 CB 1.568 54 residues pruned to eliminate duplicates Z: 49 47.694 2.271 0.795 0.599 0.938 0.562 CB 1.638 49 residues pruned to eliminate duplicates Z: 28 43.905 2.233 1.040 0.647 0.889 0.741 CA 1.819 28 residues pruned to eliminate duplicates Z: 47 49.883 2.256 0.813 0.627 0.957 0.696 CB 1.668 47 residues pruned to eliminate duplicates Z: 47 52.077 2.300 0.791 0.633 0.935 0.674 CB 1.759 47 residues pruned to eliminate duplicates Z: 48 49.379 2.277 0.808 0.620 0.915 0.660 CB 1.708 48 residues pruned to eliminate duplicates Z: 52 43.375 2.242 0.752 0.558 0.882 0.686 CB 1.657 52 residues pruned to eliminate duplicates Z: 49 46.652 2.236 0.860 0.600 0.896 0.583 CB 1.642 49 residues pruned to eliminate duplicates Z: 26 39.208 2.223 0.996 0.636 0.920 0.640 C 1.691 26 residues pruned to eliminate duplicates Z: 56 47.220 2.287 0.796 0.576 0.891 0.673 CB 1.616 56 residues pruned to eliminate duplicates Z: 50 47.597 2.217 0.782 0.593 0.939 0.633 CB 1.678 50 residues pruned to eliminate duplicates Z: 47 53.074 2.290 0.748 0.653 0.978 0.674 CB 1.734 47 residues pruned to eliminate duplicates Z: 24 48.701 2.438 0.996 0.696 0.913 0.783 CB 1.910 24 residues pruned to eliminate duplicates Z: 182 105.210 2.377 0.882 0.589 0.917 0.657 CB 1.750 182 residues pruned to eliminate duplicates Z: 55 45.448 2.287 0.669 0.565 0.926 0.648 CB 1.644 55 residues pruned to eliminate duplicates Z: 56 44.578 2.255 0.638 0.556 0.982 0.618 CB 1.570 56 residues pruned to eliminate duplicates Z: 55 48.719 2.283 0.798 0.559 0.907 0.611 CB 1.681 55 residues pruned to eliminate duplicates Z: 11 8.140 1.918 0.760 0.191 0.800 0.600 C 1.380 11 residues pruned to eliminate duplicates Z: 13 6.258 2.076 0.591 0.134 0.750 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 159 93.214 2.369 0.783 0.569 0.924 0.658 CB 1.777 159 residues pruned to eliminate duplicates Z: 55 31.431 2.132 0.672 0.499 0.815 0.519 CB 1.473 55 residues pruned to eliminate duplicates Z: 180 105.662 2.393 0.850 0.588 0.922 0.659 CB 1.779 180 residues pruned to eliminate duplicates Z: 12 3.502 2.005 0.308 0.134 0.636 0.273 CB 0.998 12 residues pruned to eliminate duplicates Z: 80 72.227 2.377 0.754 0.667 0.949 0.696 CB 1.759 80 residues pruned to eliminate duplicates Z: 10 11.359 2.127 0.791 0.295 0.889 0.444 CB 1.406 10 residues pruned to eliminate duplicates Z: 122 76.904 2.347 0.709 0.608 0.917 0.653 CB 1.715 122 residues pruned to eliminate duplicates Z: 159 97.275 2.371 0.857 0.580 0.918 0.684 CB 1.773 159 residues pruned to eliminate duplicates Z: 68 67.637 2.350 0.724 0.710 0.955 0.731 CB 1.764 68 residues pruned to eliminate duplicates Z: 129 98.027 2.457 0.845 0.616 0.930 0.633 CB 1.843 129 residues pruned to eliminate duplicates Z: 142 92.848 2.424 0.863 0.576 0.908 0.709 CB 1.773 142 residues pruned to eliminate duplicates Z: 149 102.791 2.401 0.883 0.606 0.926 0.662 CB 1.824 149 residues pruned to eliminate duplicates Z: 74 63.963 2.272 0.769 0.676 0.959 0.699 CB 1.652 74 residues pruned to eliminate duplicates Z: 162 98.132 2.379 0.834 0.569 0.944 0.665 CB 1.756 162 residues pruned to eliminate duplicates Z: 148 103.164 2.410 0.833 0.608 0.952 0.701 CB 1.826 148 residues pruned to eliminate duplicates Z: 113 97.840 2.445 0.822 0.666 0.964 0.696 CB 1.846 113 residues pruned to eliminate duplicates Z: 148 111.057 2.415 0.960 0.614 0.946 0.707 CB 1.837 148 residues pruned to eliminate duplicates Z: 124 91.612 2.418 0.813 0.628 0.927 0.659 CB 1.803 124 residues pruned to eliminate duplicates Z: 147 106.472 2.426 0.881 0.598 0.959 0.616 CB 1.834 147 residues pruned to eliminate duplicates Z: 79 72.270 2.376 0.724 0.686 0.949 0.718 CB 1.775 79 residues pruned to eliminate duplicates Z: 80 77.038 2.403 0.743 0.676 0.962 0.709 CB 1.829 80 residues pruned to eliminate duplicates Z: 182 107.838 2.390 0.871 0.589 0.928 0.674 CB 1.773 182 residues pruned to eliminate duplicates Z: 172 104.387 2.372 0.809 0.617 0.936 0.667 CB 1.780 172 residues pruned to eliminate duplicates Z: 148 97.592 2.408 0.803 0.599 0.932 0.619 CB 1.811 148 residues pruned to eliminate duplicates Z: 159 98.407 2.391 0.821 0.588 0.930 0.671 CB 1.776 159 residues pruned to eliminate duplicates Z: 116 94.782 2.432 0.865 0.662 0.939 0.739 CB 1.786 116 residues pruned to eliminate duplicates Z: 67 76.049 2.363 0.860 0.727 0.970 0.697 CB 1.790 67 residues pruned to eliminate duplicates Z: 111 98.324 2.441 0.887 0.670 0.945 0.664 CB 1.840 111 residues pruned to eliminate duplicates Z: 148 100.127 2.400 0.818 0.607 0.952 0.741 CB 1.795 148 residues pruned to eliminate duplicates Z: 150 105.394 2.399 0.854 0.605 0.973 0.678 CB 1.806 150 residues pruned to eliminate duplicates Z: 168 106.518 2.385 0.849 0.605 0.940 0.689 CB 1.799 168 residues pruned to eliminate duplicates Z: 150 93.146 2.364 0.839 0.594 0.899 0.664 CB 1.785 150 residues pruned to eliminate duplicates Z: 148 107.461 2.414 0.866 0.615 0.959 0.673 CB 1.840 148 residues pruned to eliminate duplicates Z: 73 81.980 2.419 0.820 0.708 0.986 0.708 CB 1.842 73 residues pruned to eliminate duplicates Z: 92 86.338 2.391 0.823 0.680 0.967 0.714 CB 1.819 92 residues pruned to eliminate duplicates Z: 147 105.067 2.423 0.833 0.610 0.959 0.705 CB 1.839 147 residues pruned to eliminate duplicates Z: 73 81.628 2.386 0.824 0.715 0.986 0.764 CB 1.845 73 residues pruned to eliminate duplicates Z: 121 101.256 2.437 0.943 0.641 0.925 0.708 CB 1.849 121 residues pruned to eliminate duplicates Z: 155 103.337 2.404 0.928 0.595 0.922 0.682 CB 1.780 155 residues pruned to eliminate duplicates Z: 123 98.156 2.439 0.907 0.628 0.926 0.656 CB 1.829 123 residues pruned to eliminate duplicates Z: 171 117.635 2.392 0.978 0.604 0.947 0.682 CB 1.823 171 residues pruned to eliminate duplicates Z: 119 97.788 2.443 0.854 0.653 0.941 0.703 CB 1.832 119 residues pruned to eliminate duplicates Z: 154 110.361 2.389 0.933 0.614 0.974 0.667 CB 1.782 154 residues pruned to eliminate duplicates Z: 149 108.942 2.418 0.880 0.608 0.966 0.689 CB 1.840 149 residues pruned to eliminate duplicates Z: 72 86.220 2.427 0.889 0.726 0.986 0.761 CB 1.846 72 residues pruned to eliminate duplicates Z: 118 107.750 2.458 0.976 0.643 0.957 0.684 CB 1.874 118 residues pruned to eliminate duplicates Z: 73 83.245 2.401 0.950 0.703 0.972 0.681 CB 1.792 73 residues pruned to eliminate duplicates Z: 72 87.157 2.417 0.956 0.719 0.972 0.676 CB 1.847 72 residues pruned to eliminate duplicates Z: 89 81.729 2.345 0.904 0.639 0.955 0.648 CB 1.795 89 residues pruned to eliminate duplicates Z: 146 106.688 2.423 0.919 0.603 0.945 0.724 CB 1.828 146 residues pruned to eliminate duplicates Z: 154 98.123 2.399 0.863 0.585 0.922 0.660 CB 1.775 154 residues pruned to eliminate duplicates Z: 130 99.853 2.397 0.982 0.617 0.922 0.651 CB 1.796 130 residues pruned to eliminate duplicates Z: 182 114.494 2.396 0.950 0.598 0.917 0.696 CB 1.808 182 residues pruned to eliminate duplicates Z: 115 94.909 2.420 0.870 0.673 0.930 0.667 CB 1.801 115 residues pruned to eliminate duplicates Z: 159 103.638 2.406 0.912 0.584 0.930 0.639 CB 1.777 159 residues pruned to eliminate duplicates Z: 137 104.502 2.423 0.966 0.591 0.934 0.625 CB 1.845 137 residues pruned to eliminate duplicates Z: 138 96.769 2.414 0.892 0.598 0.912 0.628 CB 1.806 138 residues pruned to eliminate duplicates Z: 149 104.837 2.401 0.895 0.618 0.939 0.709 CB 1.805 149 residues pruned to eliminate duplicates Z: 104 85.779 2.422 0.939 0.546 0.951 0.650 CB 1.808 104 residues pruned to eliminate duplicates Z: 72 86.067 2.424 0.976 0.727 0.930 0.690 CB 1.870 72 residues pruned to eliminate duplicates Z: 80 73.883 2.370 0.855 0.676 0.911 0.671 CB 1.765 80 residues pruned to eliminate duplicates Z: 68 80.595 2.489 0.980 0.629 0.955 0.642 CB 1.852 68 residues pruned to eliminate duplicates Z: 126 101.422 2.420 0.956 0.630 0.928 0.616 CB 1.828 126 residues pruned to eliminate duplicates Z: 169 117.304 2.392 1.002 0.594 0.946 0.702 CB 1.824 169 residues pruned to eliminate duplicates Z: 17 45.807 2.350 0.982 0.922 1.000 0.875 CA 1.729 17 residues pruned to eliminate duplicates Z: 107 104.318 2.424 0.984 0.684 0.972 0.679 CB 1.832 107 residues pruned to eliminate duplicates Z: 147 109.249 2.422 0.933 0.606 0.952 0.658 CB 1.834 147 residues pruned to eliminate duplicates Z: 115 95.690 2.437 0.904 0.661 0.921 0.675 CB 1.806 115 residues pruned to eliminate duplicates Z: 115 104.527 2.443 0.972 0.674 0.947 0.658 CB 1.826 115 residues pruned to eliminate duplicates Z: 131 103.971 2.434 0.991 0.616 0.923 0.662 CB 1.827 131 residues pruned to eliminate duplicates Z: 105 80.802 2.388 0.925 0.531 0.942 0.654 CB 1.775 105 residues pruned to eliminate duplicates Z: 148 106.542 2.411 0.897 0.601 0.952 0.701 CB 1.832 148 residues pruned to eliminate duplicates Z: 120 102.880 2.432 0.984 0.639 0.924 0.664 CB 1.856 120 residues pruned to eliminate duplicates Z: 10 15.714 2.207 0.799 0.434 0.778 0.556 CA 1.816 10 residues pruned to eliminate duplicates Z: 155 95.447 2.371 0.843 0.565 0.929 0.630 CB 1.780 155 residues pruned to eliminate duplicates Z: 86 87.095 2.394 0.963 0.659 0.965 0.753 CB 1.797 86 residues pruned to eliminate duplicates Z: 90 72.525 2.377 0.914 0.491 0.955 0.629 CB 1.785 90 residues pruned to eliminate duplicates Z: 149 109.051 2.413 0.910 0.605 0.959 0.689 CB 1.835 149 residues pruned to eliminate duplicates Z: 155 102.793 2.393 0.884 0.587 0.942 0.669 CB 1.795 155 residues pruned to eliminate duplicates Z: 118 101.284 2.403 0.932 0.641 0.949 0.701 CB 1.863 118 residues pruned to eliminate duplicates Z: 148 106.854 2.395 0.929 0.600 0.946 0.612 CB 1.834 148 residues pruned to eliminate duplicates Z: 148 110.314 2.417 0.987 0.604 0.932 0.673 CB 1.842 148 residues pruned to eliminate duplicates Z: 88 79.537 2.354 0.924 0.633 0.943 0.667 CB 1.763 88 residues pruned to eliminate duplicates Z: 149 108.490 2.397 0.985 0.602 0.946 0.662 CB 1.799 149 residues pruned to eliminate duplicates Z: 129 109.303 2.459 0.969 0.620 0.953 0.688 CB 1.870 129 residues pruned to eliminate duplicates Z: 173 113.193 2.367 0.925 0.603 0.953 0.651 CB 1.801 173 residues pruned to eliminate duplicates Z: 105 100.018 2.444 0.921 0.684 0.942 0.692 CB 1.872 105 residues pruned to eliminate duplicates Z: 102 85.447 2.435 0.892 0.531 0.970 0.693 CB 1.845 102 residues pruned to eliminate duplicates Z: 147 110.346 2.419 0.977 0.595 0.952 0.685 CB 1.833 147 residues pruned to eliminate duplicates Z: 119 102.849 2.411 0.982 0.649 0.949 0.678 CB 1.817 119 residues pruned to eliminate duplicates Z: 167 117.369 2.397 0.964 0.606 0.964 0.717 CB 1.815 167 residues pruned to eliminate duplicates Z: 114 103.773 2.452 0.896 0.674 0.947 0.673 CB 1.888 114 residues pruned to eliminate duplicates Z: 149 114.832 2.411 1.022 0.606 0.966 0.696 CB 1.811 149 residues pruned to eliminate duplicates Z: 146 98.990 2.377 0.918 0.577 0.938 0.669 CB 1.785 146 residues pruned to eliminate duplicates Z: 22 73.394 2.427 1.488 0.905 1.000 0.714 C 1.889 22 residues pruned to eliminate duplicates Z: 144 107.551 2.418 0.978 0.587 0.937 0.650 CB 1.845 144 residues pruned to eliminate duplicates Z: 149 112.197 2.388 0.985 0.610 0.980 0.649 CB 1.789 149 residues pruned to eliminate duplicates Z: 23 59.292 2.398 1.143 0.908 0.955 0.727 CB 1.830 23 residues pruned to eliminate duplicates Z: 136 112.151 2.434 0.962 0.664 0.941 0.674 CB 1.845 136 residues pruned to eliminate duplicates Z: 147 108.127 2.423 0.939 0.594 0.945 0.705 CB 1.842 147 residues pruned to eliminate duplicates Z: 134 109.317 2.410 1.002 0.646 0.947 0.677 CB 1.809 134 residues pruned to eliminate duplicates Z: 42 69.055 2.496 1.148 0.600 0.976 0.585 CB 1.876 42 residues pruned to eliminate duplicates Z: 149 108.682 2.402 0.945 0.608 0.946 0.676 CB 1.824 149 residues pruned to eliminate duplicates Z: 147 110.432 2.414 0.978 0.592 0.959 0.623 CB 1.828 147 residues pruned to eliminate duplicates Z: 76 76.243 2.467 1.019 0.578 0.907 0.600 CB 1.809 76 residues pruned to eliminate duplicates Z: 169 112.774 2.375 0.920 0.607 0.958 0.649 CB 1.798 169 residues pruned to eliminate duplicates Z: 149 105.213 2.403 0.921 0.592 0.946 0.703 CB 1.814 149 residues pruned to eliminate duplicates Z: 148 112.597 2.423 0.998 0.608 0.946 0.694 CB 1.830 149 residues pruned to eliminate duplicates Z: 22 74.861 2.475 1.625 0.911 0.952 0.762 C 1.872 22 residues pruned to eliminate duplicates Z: 155 107.686 2.400 0.979 0.585 0.935 0.630 CB 1.802 155 residues pruned to eliminate duplicates Z: 113 114.518 2.464 1.061 0.680 0.964 0.634 CB 1.873 113 residues pruned to eliminate duplicates Z: 148 115.061 2.419 0.988 0.604 0.973 0.646 CB 1.836 148 residues pruned to eliminate duplicates Z: 136 119.817 2.438 1.044 0.666 0.963 0.689 CB 1.844 136 residues pruned to eliminate duplicates Z: 68 80.476 2.464 1.097 0.624 0.955 0.672 CB 1.773 68 residues pruned to eliminate duplicates Z: 119 111.050 2.439 1.027 0.656 0.958 0.720 CB 1.868 119 residues pruned to eliminate duplicates Z: 149 116.173 2.414 1.004 0.606 0.973 0.662 CB 1.835 148 residues pruned to eliminate duplicates Z: 9 17.805 2.131 1.139 0.537 0.875 0.500 CA 1.522 9 residues pruned to eliminate duplicates Z: 130 106.538 2.442 0.970 0.614 0.930 0.674 CB 1.883 130 residues pruned to eliminate duplicates Z: 130 100.998 2.395 0.914 0.625 0.953 0.659 CB 1.808 130 residues pruned to eliminate duplicates Z: 144 110.501 2.431 0.970 0.597 0.951 0.692 CB 1.849 144 residues pruned to eliminate duplicates Z: 130 112.675 2.424 1.051 0.626 0.953 0.581 CB 1.859 130 residues pruned to eliminate duplicates Z: 147 114.031 2.414 1.012 0.615 0.952 0.658 CB 1.830 147 residues pruned to eliminate duplicates Z: 149 110.308 2.396 0.963 0.601 0.966 0.601 CB 1.812 149 residues pruned to eliminate duplicates Z: 151 108.718 2.388 0.959 0.606 0.947 0.680 CB 1.812 151 residues pruned to eliminate duplicates Z: 6 9.600 2.167 1.217 0.152 1.000 0.600 CA 1.371 6 residues pruned to eliminate duplicates Z: 36 33.752 2.227 0.820 0.390 0.943 0.600 CB 1.678 36 residues pruned to eliminate duplicates Z: 148 116.135 2.442 1.030 0.604 0.939 0.660 CB 1.865 148 residues pruned to eliminate duplicates Z: 35 36.169 2.245 0.858 0.427 0.941 0.735 CB 1.704 35 residues pruned to eliminate duplicates Z: 7 6.170 1.562 0.723 0.431 0.833 0.167 CA 1.206 Z: 6 10.382 1.985 0.855 0.363 1.000 0.600 C 1.461 13 residues pruned to eliminate duplicates Z: 32 30.156 2.175 0.767 0.431 0.903 0.613 CA 1.676 32 residues pruned to eliminate duplicates Z: 6 3.934 1.865 0.154 0.266 0.800 0.400 CB 1.334 6 residues pruned to eliminate duplicates Z: 148 110.027 2.412 0.929 0.612 0.952 0.707 CB 1.841 148 residues pruned to eliminate duplicates Z: 31 27.879 2.167 0.600 0.435 0.967 0.633 CB 1.623 31 residues pruned to eliminate duplicates Z: 20 25.383 2.094 0.682 0.526 0.947 0.632 CB 1.701 20 residues pruned to eliminate duplicates Z: 148 113.224 2.425 0.998 0.600 0.952 0.667 CB 1.839 148 residues pruned to eliminate duplicates Z: 14 24.152 2.048 0.544 0.779 1.000 0.769 CA 1.656 14 residues pruned to eliminate duplicates Z: 21 22.177 2.069 0.545 0.519 0.950 0.700 CB 1.603 21 residues pruned to eliminate duplicates Z: 21 22.782 2.069 0.591 0.508 0.950 0.700 CB 1.616 21 residues pruned to eliminate duplicates Z: 21 22.050 2.045 0.607 0.502 0.950 0.800 CB 1.576 21 residues pruned to eliminate duplicates Z: 149 111.775 2.396 0.968 0.609 0.966 0.642 CB 1.818 149 residues pruned to eliminate duplicates Z: 21 23.822 2.049 0.787 0.508 0.950 0.500 CB 1.519 21 residues pruned to eliminate duplicates Z: 13 29.779 2.103 1.054 0.774 0.917 0.500 C 1.704 14 residues pruned to eliminate duplicates Z: 13 31.092 1.985 1.117 0.887 1.000 0.750 CA 1.539 13 residues pruned to eliminate duplicates Z: 13 32.172 1.998 1.173 0.857 1.000 0.667 C 1.577 13 residues pruned to eliminate duplicates Z: 15 32.192 1.856 1.202 0.897 1.000 0.714 CA 1.508 13 residues pruned to eliminate duplicates Z: 14 27.780 1.936 0.895 0.896 1.000 0.615 CB 1.505 14 residues pruned to eliminate duplicates Z: 14 30.063 2.010 0.988 0.794 1.000 0.769 CB 1.613 14 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 181 CC for partial structure against native data = 41.18 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.479, Connect. = 0.767 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.824 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.827 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.830 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.832 for dens.mod. cycle 6 = 0.300, Contrast = 0.732, Connect. = 0.834 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.835 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.835 for dens.mod. cycle 9 = 0.300, Contrast = 0.753, Connect. = 0.836 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1338 peaks > 0.5 sigma used to seed fragment search Space for about 229 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 71.844 2.544 1.358 0.909 0.950 0.800 C 2.001 B: 26 69.405 2.393 1.155 0.939 1.000 0.840 C 1.870 C: 21 62.126 2.470 1.184 0.922 0.950 0.850 CB 1.906 20 residues pruned to eliminate duplicates D: 22 59.098 2.419 1.029 0.921 1.000 0.905 CB 1.849 23 residues pruned to eliminate duplicates E: 25 73.133 2.472 1.170 0.937 1.000 0.875 CB 1.937 26 residues pruned to eliminate duplicates F: 17 35.263 2.341 0.510 0.952 1.000 1.000 CA 1.718 G: 17 32.492 2.315 0.530 0.932 1.000 1.000 CA 1.603 17 residues pruned to eliminate duplicates H: 19 49.303 2.408 1.031 0.874 1.000 0.944 CB 1.729 I: 14 55.934 2.382 1.476 0.907 1.000 0.769 C 1.869 14 residues pruned to eliminate duplicates J: 22 67.012 2.438 1.269 0.920 1.000 0.857 CB 1.862 21 residues pruned to eliminate duplicates K: 17 60.660 2.562 1.079 0.902 1.000 0.875 CB 2.030 17 residues pruned to eliminate duplicates L: 24 73.783 2.515 1.129 0.940 1.000 0.739 CB 1.995 25 residues pruned to eliminate duplicates M: 17 50.065 2.541 0.936 0.831 1.000 0.812 CB 1.912 17 residues pruned to eliminate duplicates N: 26 54.349 2.349 0.750 0.907 1.000 0.760 CB 1.880 25 residues pruned to eliminate duplicates O: 21 67.793 2.474 1.134 0.922 1.000 0.850 CB 2.020 22 residues pruned to eliminate duplicates P: 23 53.126 2.338 0.786 0.915 1.000 0.818 CB 1.917 22 residues pruned to eliminate duplicates Q: 17 35.799 2.328 0.619 0.931 1.000 0.938 CA 1.659 17 residues pruned to eliminate duplicates R: 14 30.534 2.506 0.388 0.897 1.000 0.923 CB 1.742 14 residues pruned to eliminate duplicates S: 22 74.566 2.478 1.349 0.913 1.000 0.857 CB 1.979 22 residues pruned to eliminate duplicates T: 16 28.230 2.411 0.172 0.938 1.000 1.000 CA 1.794 16 residues pruned to eliminate duplicates U: 15 47.312 2.496 1.053 0.920 0.929 0.786 CB 1.871 15 residues pruned to eliminate duplicates V: 15 48.266 2.479 0.946 0.924 1.000 1.000 CB 1.878 15 residues pruned to eliminate duplicates W: 25 64.945 2.455 0.939 0.916 1.000 0.750 CB 1.967 25 residues pruned to eliminate duplicates X: 25 59.848 2.446 0.809 0.930 1.000 0.792 CB 1.931 25 residues pruned to eliminate duplicates Y: 17 32.059 2.322 0.409 0.935 1.000 0.875 CA 1.706 17 residues pruned to eliminate duplicates Z: 24 60.878 2.406 0.909 0.925 1.000 0.783 C 1.939 24 residues pruned to eliminate duplicates Z: 22 63.387 2.453 1.223 0.874 0.952 0.714 C 1.938 22 residues pruned to eliminate duplicates Z: 18 45.226 2.470 0.780 0.858 1.000 0.824 CB 1.837 18 residues pruned to eliminate duplicates Z: 17 40.422 2.358 0.769 0.903 1.000 0.875 CA 1.728 17 residues pruned to eliminate duplicates Z: 14 39.659 2.497 0.842 0.831 1.000 0.769 CB 1.797 14 residues pruned to eliminate duplicates Z: 26 57.396 2.347 0.812 0.941 1.000 0.880 C 1.873 26 residues pruned to eliminate duplicates Z: 16 43.831 2.347 0.975 0.893 1.000 0.867 CB 1.753 16 residues pruned to eliminate duplicates Z: 22 69.051 2.456 1.281 0.914 1.000 0.810 C 1.903 22 residues pruned to eliminate duplicates Z: 26 64.024 2.337 1.138 0.924 1.000 0.560 C 1.800 26 residues pruned to eliminate duplicates Z: 19 43.911 2.421 0.909 0.841 0.944 0.778 CB 1.768 19 residues pruned to eliminate duplicates Z: 38 38.168 2.270 0.836 0.421 0.973 0.703 CB 1.680 Z: 23 62.510 2.380 1.349 0.864 0.955 0.727 CB 1.831 23 residues pruned to eliminate duplicates Z: 22 55.765 2.434 0.779 0.914 1.000 0.952 C 1.986 22 residues pruned to eliminate duplicates Z: 16 51.668 2.464 0.914 0.934 1.000 0.867 C 1.973 16 residues pruned to eliminate duplicates Z: 21 58.090 2.517 0.980 0.895 1.000 0.900 CB 1.869 22 residues pruned to eliminate duplicates Z: 25 62.735 2.435 1.014 0.913 1.000 0.708 CB 1.849 25 residues pruned to eliminate duplicates Z: 22 70.245 2.418 1.331 0.937 1.000 0.810 C 1.893 22 residues pruned to eliminate duplicates Z: 21 69.501 2.549 1.194 0.956 1.000 0.850 C 1.908 21 residues pruned to eliminate duplicates Z: 21 70.876 2.526 1.252 0.952 1.000 0.850 C 1.918 21 residues pruned to eliminate duplicates Z: 17 38.943 2.342 0.644 0.944 1.000 1.000 CA 1.751 17 residues pruned to eliminate duplicates Z: 26 57.102 2.353 0.809 0.915 1.000 0.800 CB 1.896 26 residues pruned to eliminate duplicates Z: 17 24.093 2.224 0.180 0.927 1.000 0.938 CB 1.608 17 residues pruned to eliminate duplicates Z: 56 50.845 2.266 0.707 0.661 0.891 0.745 CB 1.713 28 residues pruned to eliminate duplicates Z: 17 35.061 2.324 0.618 0.936 1.000 0.938 CA 1.623 17 residues pruned to eliminate duplicates Z: 17 35.742 2.285 0.589 0.933 1.000 1.000 CA 1.717 17 residues pruned to eliminate duplicates Z: 21 47.025 2.456 0.589 0.945 1.000 0.950 CB 1.864 21 residues pruned to eliminate duplicates Z: 17 31.490 2.342 0.401 0.936 1.000 0.938 CA 1.671 17 residues pruned to eliminate duplicates Z: 114 102.554 2.449 0.915 0.675 0.956 0.664 CB 1.833 88 residues pruned to eliminate duplicates Z: 26 52.861 2.356 0.664 0.926 1.000 0.800 CB 1.890 26 residues pruned to eliminate duplicates Z: 20 63.253 2.618 0.901 0.929 1.000 0.895 CB 2.040 20 residues pruned to eliminate duplicates Z: 27 40.959 2.274 0.553 0.856 0.923 0.731 CB 1.818 27 residues pruned to eliminate duplicates Z: 17 47.225 2.484 0.881 0.840 1.000 0.812 CB 1.885 17 residues pruned to eliminate duplicates Z: 18 36.470 2.271 0.672 0.893 0.941 0.765 CA 1.777 18 residues pruned to eliminate duplicates Z: 22 57.140 2.415 0.898 0.907 1.000 0.952 CB 1.933 22 residues pruned to eliminate duplicates Z: 15 21.057 1.911 0.445 0.870 1.000 0.929 CA 1.487 14 residues pruned to eliminate duplicates Z: 19 50.694 2.426 0.946 0.870 1.000 0.889 CA 1.848 19 residues pruned to eliminate duplicates Z: 22 67.179 2.463 1.322 0.898 0.952 0.810 CB 1.925 22 residues pruned to eliminate duplicates Z: 25 52.331 2.420 0.665 0.894 0.958 0.792 CB 1.984 25 residues pruned to eliminate duplicates Z: 15 49.876 2.493 1.035 0.897 1.000 0.929 CB 1.881 15 residues pruned to eliminate duplicates Z: 24 58.052 2.421 0.869 0.923 1.000 0.913 CB 1.880 24 residues pruned to eliminate duplicates Z: 21 66.493 2.497 1.093 0.944 1.000 0.850 C 1.969 21 residues pruned to eliminate duplicates Z: 25 50.535 2.415 0.649 0.899 0.958 0.917 CB 1.930 25 residues pruned to eliminate duplicates Z: 32 28.172 2.162 0.566 0.481 0.968 0.613 CB 1.575 32 residues pruned to eliminate duplicates Z: 21 81.814 2.546 1.614 0.948 1.000 0.700 C 1.899 21 residues pruned to eliminate duplicates Z: 167 117.067 2.389 0.998 0.609 0.952 0.699 CB 1.804 167 residues pruned to eliminate duplicates Z: 6 16.426 2.349 1.052 0.720 0.800 0.200 CB 1.561 6 residues pruned to eliminate duplicates Z: 16 22.583 1.820 0.762 0.872 1.000 0.867 CA 1.325 16 residues pruned to eliminate duplicates Z: 16 21.135 1.837 0.562 0.858 1.000 0.867 CA 1.401 15 residues pruned to eliminate duplicates Z: 26 55.630 2.375 0.961 0.880 0.920 0.800 CB 1.881 26 residues pruned to eliminate duplicates Z: 19 50.815 2.446 1.053 0.825 1.000 0.778 CB 1.800 19 residues pruned to eliminate duplicates Z: 27 54.504 2.280 0.940 0.870 0.962 0.692 CB 1.834 27 residues pruned to eliminate duplicates Z: 17 39.836 2.337 0.755 0.939 1.000 1.000 CA 1.686 17 residues pruned to eliminate duplicates Z: 9 14.020 1.970 0.403 0.696 1.000 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 15 17.924 1.866 0.312 0.873 1.000 0.714 CB 1.426 15 residues pruned to eliminate duplicates Z: 19 34.267 2.302 0.764 0.801 1.000 0.833 CB 1.529 19 residues pruned to eliminate duplicates Z: 17 34.260 2.292 0.536 0.904 1.000 0.938 CA 1.733 17 residues pruned to eliminate duplicates Z: 24 57.926 2.449 0.761 0.922 1.000 0.870 CB 1.970 24 residues pruned to eliminate duplicates Z: 19 40.736 2.354 0.847 0.833 1.000 0.778 CB 1.657 19 residues pruned to eliminate duplicates Z: 8 15.289 2.227 0.270 0.764 1.000 0.714 CA 1.616 8 residues pruned to eliminate duplicates Z: 17 34.249 2.323 0.507 0.951 1.000 1.000 CA 1.686 17 residues pruned to eliminate duplicates Z: 22 68.704 2.434 1.469 0.913 0.905 0.762 CB 1.951 22 residues pruned to eliminate duplicates Z: 7 12.385 1.950 0.890 0.755 1.000 0.833 C 1.093 7 residues pruned to eliminate duplicates Z: 22 46.297 2.229 0.960 0.879 0.952 0.667 C 1.760 22 residues pruned to eliminate duplicates Z: 16 35.062 2.422 0.472 0.942 1.000 0.933 CA 1.761 16 residues pruned to eliminate duplicates Z: 15 20.186 1.874 0.518 0.880 1.000 0.857 CA 1.375 15 residues pruned to eliminate duplicates Z: 12 16.245 1.949 0.417 0.787 0.909 0.727 CA 1.516 12 residues pruned to eliminate duplicates Z: 23 53.791 2.305 1.089 0.889 1.000 0.955 CB 1.714 23 residues pruned to eliminate duplicates Z: 15 16.814 1.869 0.286 0.882 1.000 0.857 CA 1.353 15 residues pruned to eliminate duplicates Z: 160 103.486 2.382 0.927 0.593 0.925 0.642 CB 1.769 160 residues pruned to eliminate duplicates Z: 12 26.314 2.058 0.780 0.920 1.000 0.818 CA 1.525 12 residues pruned to eliminate duplicates Z: 10 12.156 1.923 0.231 0.748 0.889 0.778 CB 1.543 10 residues pruned to eliminate duplicates Z: 23 51.272 2.325 0.857 0.919 1.000 0.864 CB 1.784 23 residues pruned to eliminate duplicates Z: 171 119.045 2.389 0.956 0.621 0.959 0.635 CB 1.817 176 residues pruned to eliminate duplicates Z: 25 40.098 2.346 0.307 0.912 1.000 1.000 CB 1.891 25 residues pruned to eliminate duplicates Z: 16 32.584 2.254 1.193 0.545 0.933 0.800 CB 1.745 16 residues pruned to eliminate duplicates Z: 73 82.220 2.407 0.816 0.724 0.972 0.708 CB 1.862 73 residues pruned to eliminate duplicates Z: 22 62.733 2.397 1.214 0.918 0.952 0.524 C 1.910 22 residues pruned to eliminate duplicates Z: 26 41.151 2.329 0.442 0.917 0.920 0.840 CB 1.880 26 residues pruned to eliminate duplicates Z: 9 9.999 2.005 0.006 0.805 0.875 0.750 CA 1.534 9 residues pruned to eliminate duplicates Z: 12 16.168 1.900 0.447 0.709 1.000 0.455 CA 1.467 12 residues pruned to eliminate duplicates Z: 14 15.022 1.887 0.348 0.765 0.923 0.769 CB 1.404 14 residues pruned to eliminate duplicates Z: 13 14.487 1.895 0.362 0.835 0.833 0.500 CA 1.456 13 residues pruned to eliminate duplicates Z: 9 14.513 2.010 0.266 0.807 1.000 0.750 C 1.542 9 residues pruned to eliminate duplicates Z: 21 64.382 2.558 1.189 0.940 0.900 0.850 C 1.984 21 residues pruned to eliminate duplicates Z: 13 16.593 1.936 0.422 0.784 0.917 0.833 CB 1.478 13 residues pruned to eliminate duplicates Z: 14 25.790 1.963 0.757 0.897 1.000 1.000 CA 1.484 15 residues pruned to eliminate duplicates Z: 27 51.893 2.280 0.822 0.905 1.000 0.923 CB 1.743 27 residues pruned to eliminate duplicates Z: 10 15.485 2.118 0.311 0.764 0.889 0.778 CB 1.654 10 residues pruned to eliminate duplicates Z: 162 114.443 2.440 0.985 0.603 0.919 0.640 CB 1.837 151 residues pruned to eliminate duplicates Z: 12 12.793 1.982 0.327 0.813 0.727 0.545 CA 1.536 12 residues pruned to eliminate duplicates Z: 150 101.973 2.374 0.877 0.606 0.946 0.691 CB 1.792 150 residues pruned to eliminate duplicates Z: 17 63.033 2.456 1.459 0.918 0.938 0.500 C 1.962 17 residues pruned to eliminate duplicates Z: 15 22.755 1.915 0.556 0.877 1.000 0.643 CA 1.483 15 residues pruned to eliminate duplicates Z: 17 47.546 2.288 1.148 0.926 1.000 0.500 C 1.696 17 residues pruned to eliminate duplicates Z: 172 116.579 2.385 0.923 0.623 0.947 0.678 CB 1.828 171 residues pruned to eliminate duplicates Z: 25 53.770 2.429 0.643 0.909 0.958 0.833 CB 2.037 25 residues pruned to eliminate duplicates Z: 26 63.604 2.351 1.150 0.903 1.000 0.680 C 1.793 26 residues pruned to eliminate duplicates Z: 129 110.063 2.466 0.941 0.622 0.969 0.695 CB 1.869 129 residues pruned to eliminate duplicates Z: 144 99.544 2.418 0.940 0.577 0.923 0.685 CB 1.785 144 residues pruned to eliminate duplicates Z: 15 23.277 2.315 0.291 0.916 0.929 0.857 CB 1.583 15 residues pruned to eliminate duplicates Z: 9 18.776 1.926 0.625 0.914 1.000 1.000 CA 1.500 9 residues pruned to eliminate duplicates Z: 11 5.854 1.631 0.398 0.425 0.700 0.600 CA 1.254 11 residues pruned to eliminate duplicates Z: 15 28.378 2.205 0.574 0.913 1.000 0.857 CA 1.547 15 residues pruned to eliminate duplicates Z: 151 107.510 2.375 0.975 0.595 0.933 0.673 CB 1.831 151 residues pruned to eliminate duplicates Z: 46 66.247 2.464 1.162 0.599 0.933 0.667 CB 1.808 46 residues pruned to eliminate duplicates Z: 25 51.986 2.402 0.589 0.940 1.000 0.917 CB 1.931 25 residues pruned to eliminate duplicates Z: 15 25.784 1.906 0.776 0.897 1.000 0.643 CA 1.457 15 residues pruned to eliminate duplicates Z: 22 22.434 2.052 0.457 0.875 0.810 0.619 CB 1.471 22 residues pruned to eliminate duplicates Z: 22 69.210 2.476 1.382 0.918 0.952 0.762 C 1.897 22 residues pruned to eliminate duplicates Z: 17 38.119 2.316 0.685 0.929 1.000 0.938 CA 1.709 17 residues pruned to eliminate duplicates Z: 149 97.566 2.378 0.769 0.604 0.953 0.655 CB 1.813 149 residues pruned to eliminate duplicates Z: 12 14.214 2.008 0.182 0.833 0.909 0.818 CB 1.491 12 residues pruned to eliminate duplicates Z: 18 58.947 2.449 1.244 0.879 1.000 1.000 CB 1.886 22 residues pruned to eliminate duplicates Z: 13 29.334 1.968 1.091 0.863 1.000 0.750 CA 1.510 15 residues pruned to eliminate duplicates Z: 6 10.368 1.740 1.194 0.547 1.000 0.600 C 1.161 6 residues pruned to eliminate duplicates Z: 10 11.490 1.840 0.084 0.786 1.000 0.778 C 1.493 10 residues pruned to eliminate duplicates Z: 25 44.867 2.367 0.419 0.935 1.000 0.958 CB 1.900 25 residues pruned to eliminate duplicates Z: 11 17.094 2.110 0.386 0.754 0.900 0.800 CB 1.638 11 residues pruned to eliminate duplicates Z: 14 20.218 1.891 0.450 0.865 1.000 0.769 CB 1.497 14 residues pruned to eliminate duplicates Z: 7 12.022 1.894 0.785 0.704 0.833 0.667 CB 1.447 7 residues pruned to eliminate duplicates Z: 17 45.217 2.329 0.938 0.943 1.000 0.750 CA 1.736 17 residues pruned to eliminate duplicates Z: 124 106.581 2.464 0.952 0.630 0.935 0.715 CB 1.890 124 residues pruned to eliminate duplicates Z: 6 13.670 2.244 0.469 0.735 1.000 0.600 C 1.502 6 residues pruned to eliminate duplicates Z: 18 42.308 2.397 1.087 0.750 0.882 0.647 CB 1.860 18 residues pruned to eliminate duplicates Z: 15 29.953 1.919 1.020 0.898 1.000 0.714 CA 1.477 13 residues pruned to eliminate duplicates Z: 8 4.656 1.557 0.596 0.278 0.857 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 26 43.361 2.330 0.405 0.936 1.000 0.920 CB 1.845 26 residues pruned to eliminate duplicates Z: 6 12.120 2.197 0.467 0.814 1.000 0.800 CA 1.280 6 residues pruned to eliminate duplicates Z: 15 24.356 1.863 0.885 0.851 1.000 0.714 CA 1.372 15 residues pruned to eliminate duplicates Z: 16 42.619 2.389 0.751 0.943 1.000 1.000 CA 1.823 16 residues pruned to eliminate duplicates Z: 17 47.936 2.307 1.034 0.936 1.000 0.812 CA 1.779 17 residues pruned to eliminate duplicates Z: 12 12.930 1.989 0.172 0.709 0.909 0.545 CA 1.521 12 residues pruned to eliminate duplicates Z: 10 10.281 2.182 0.788 0.314 0.778 0.556 CB 1.386 10 residues pruned to eliminate duplicates Z: 10 15.109 1.829 0.520 0.906 1.000 0.889 C 1.288 10 residues pruned to eliminate duplicates Z: 81 77.760 2.368 0.883 0.675 0.913 0.700 CB 1.819 81 residues pruned to eliminate duplicates Z: 30 30.057 2.173 0.604 0.483 1.000 0.690 CB 1.629 30 residues pruned to eliminate duplicates Z: 72 83.712 2.420 0.838 0.716 0.972 0.690 CB 1.891 72 residues pruned to eliminate duplicates Z: 15 23.712 1.895 0.699 0.849 1.000 0.643 CA 1.459 15 residues pruned to eliminate duplicates Z: 22 72.795 2.395 1.528 0.942 1.000 0.762 C 1.820 22 residues pruned to eliminate duplicates Z: 11 12.259 2.114 0.250 0.768 0.700 0.700 CB 1.653 11 residues pruned to eliminate duplicates Z: 8 11.988 2.159 0.774 0.499 0.714 0.429 CB 1.657 8 residues pruned to eliminate duplicates Z: 6 16.197 2.299 0.710 0.722 1.000 0.600 C 1.508 6 residues pruned to eliminate duplicates Z: 6 5.856 1.875 0.692 0.329 1.000 0.800 CB 0.996 6 residues pruned to eliminate duplicates Z: 16 46.004 2.334 1.012 0.888 1.000 0.800 CA 1.822 16 residues pruned to eliminate duplicates Z: 183 116.876 2.393 0.953 0.595 0.951 0.670 CB 1.782 178 residues pruned to eliminate duplicates Z: 85 82.086 2.381 0.944 0.664 0.929 0.690 CB 1.790 85 residues pruned to eliminate duplicates Z: 8 11.273 1.987 0.727 0.433 0.857 0.714 CA 1.552 8 residues pruned to eliminate duplicates Z: 17 36.545 2.240 0.680 0.919 1.000 0.875 CA 1.711 17 residues pruned to eliminate duplicates Z: 21 72.266 2.524 1.294 0.943 0.950 0.900 CA 2.035 21 residues pruned to eliminate duplicates Z: 6 7.172 1.806 0.344 0.807 0.800 0.800 CA 1.264 6 residues pruned to eliminate duplicates Z: 20 18.255 2.079 0.940 0.208 1.000 0.474 CB 1.467 20 residues pruned to eliminate duplicates Z: 69 82.953 2.411 0.844 0.724 0.985 0.765 CB 1.876 69 residues pruned to eliminate duplicates Z: 12 21.090 2.334 0.700 0.430 1.000 0.727 CB 1.723 12 residues pruned to eliminate duplicates Z: 7 4.076 2.089 0.051 0.286 0.667 0.333 N 1.445 7 residues pruned to eliminate duplicates Z: 159 108.872 2.405 0.931 0.593 0.949 0.709 CB 1.797 159 residues pruned to eliminate duplicates Z: 84 81.327 2.380 0.917 0.669 0.940 0.675 CB 1.781 84 residues pruned to eliminate duplicates Z: 9 8.208 1.815 0.009 0.813 1.000 0.750 CA 1.208 9 residues pruned to eliminate duplicates Z: 18 58.411 2.421 1.349 0.884 1.000 0.941 CB 1.799 18 residues pruned to eliminate duplicates Z: 31 30.386 2.176 0.839 0.466 0.967 0.600 CB 1.484 31 residues pruned to eliminate duplicates Z: 11 14.864 2.050 0.349 0.677 0.900 0.700 CA 1.605 11 residues pruned to eliminate duplicates Z: 9 9.620 1.964 0.732 0.364 0.875 0.750 CB 1.322 9 residues pruned to eliminate duplicates Z: 10 14.885 1.869 0.487 0.725 1.000 0.778 C 1.457 10 residues pruned to eliminate duplicates Z: 17 20.619 1.980 0.345 0.712 1.000 0.812 CA 1.597 17 residues pruned to eliminate duplicates Z: 40 35.528 2.192 0.878 0.425 0.923 0.641 CB 1.619 40 residues pruned to eliminate duplicates Z: 16 33.868 2.250 0.577 0.886 1.000 0.800 CA 1.778 16 residues pruned to eliminate duplicates Z: 146 100.315 2.387 0.879 0.590 0.952 0.724 CB 1.792 146 residues pruned to eliminate duplicates Z: 55 55.824 2.239 0.919 0.649 0.889 0.500 CB 1.730 33 residues pruned to eliminate duplicates Z: 55 71.926 2.446 0.878 0.736 0.944 0.815 CB 1.825 55 residues pruned to eliminate duplicates Z: 18 48.688 2.500 0.820 0.822 1.000 0.824 CB 1.962 Z: 89 76.714 2.360 0.850 0.644 0.920 0.670 CB 1.779 89 residues pruned to eliminate duplicates Z: 41 39.256 2.213 0.916 0.425 0.950 0.625 CB 1.666 41 residues pruned to eliminate duplicates Z: 180 111.729 2.412 0.896 0.597 0.933 0.648 CB 1.784 180 residues pruned to eliminate duplicates Z: 19 20.455 2.012 0.452 0.607 0.944 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 156 92.995 2.370 0.799 0.597 0.923 0.690 CB 1.731 152 residues pruned to eliminate duplicates Z: 11 9.538 1.711 0.907 0.278 0.900 0.400 C 1.321 11 residues pruned to eliminate duplicates Z: 100 81.049 2.406 0.809 0.620 0.939 0.707 CB 1.779 100 residues pruned to eliminate duplicates Z: 17 46.673 2.299 1.065 0.940 1.000 0.875 CA 1.707 17 residues pruned to eliminate duplicates Z: 84 72.018 2.344 0.796 0.661 0.928 0.687 CB 1.744 84 residues pruned to eliminate duplicates Z: 79 80.466 2.366 0.902 0.697 0.962 0.705 CB 1.758 85 residues pruned to eliminate duplicates Z: 17 43.472 2.336 0.940 0.934 1.000 0.938 CA 1.671 17 residues pruned to eliminate duplicates Z: 18 47.327 2.449 0.888 0.823 1.000 0.647 CA 1.877 17 residues pruned to eliminate duplicates Z: 114 104.304 2.410 1.031 0.659 0.929 0.673 CB 1.861 114 residues pruned to eliminate duplicates Z: 19 40.335 2.405 0.709 0.862 1.000 0.833 CB 1.698 19 residues pruned to eliminate duplicates Z: 119 99.261 2.444 0.914 0.647 0.915 0.627 CB 1.861 119 residues pruned to eliminate duplicates Z: 14 10.011 1.940 0.554 0.253 1.000 0.615 CB 1.223 14 residues pruned to eliminate duplicates Z: 10 8.946 1.871 0.229 0.477 0.889 0.778 C 1.493 7 residues pruned to eliminate duplicates Z: 19 54.865 2.363 1.232 0.859 1.000 0.722 CB 1.803 19 residues pruned to eliminate duplicates Z: 14 29.887 1.987 0.954 0.909 1.000 0.769 CA 1.515 14 residues pruned to eliminate duplicates Z: 149 104.129 2.366 0.835 0.634 0.966 0.709 CB 1.798 150 residues pruned to eliminate duplicates Z: 13 26.771 2.012 0.870 0.875 1.000 0.583 CB 1.494 13 residues pruned to eliminate duplicates Z: 11 13.991 2.384 0.833 0.261 0.800 0.400 CA 1.663 11 residues pruned to eliminate duplicates Z: 102 90.061 2.379 0.855 0.688 0.950 0.693 CB 1.797 101 residues pruned to eliminate duplicates Z: 95 78.379 2.366 0.898 0.622 0.926 0.638 CB 1.734 95 residues pruned to eliminate duplicates Z: 50 41.256 2.242 0.602 0.596 0.918 0.633 CB 1.631 50 residues pruned to eliminate duplicates Z: 8 13.683 1.934 0.354 0.821 1.000 0.429 C 1.495 8 residues pruned to eliminate duplicates Z: 21 75.247 2.530 1.459 0.949 0.950 0.850 CB 1.966 21 residues pruned to eliminate duplicates Z: 12 35.852 2.087 1.247 0.934 1.000 0.818 CA 1.608 12 residues pruned to eliminate duplicates Z: 117 91.168 2.357 0.841 0.642 0.948 0.690 CB 1.802 117 residues pruned to eliminate duplicates Z: 42 46.124 2.225 0.643 0.668 0.976 0.683 CB 1.730 42 residues pruned to eliminate duplicates Z: 48 69.629 2.368 0.898 0.748 0.979 0.723 CB 1.850 48 residues pruned to eliminate duplicates Z: 16 35.326 2.438 0.516 0.908 1.000 0.933 CA 1.753 16 residues pruned to eliminate duplicates Z: 56 44.706 2.289 0.712 0.570 0.927 0.600 CB 1.551 56 residues pruned to eliminate duplicates Z: 10 5.693 1.607 0.474 0.312 0.889 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 24 57.418 2.398 0.852 0.918 1.000 0.870 CB 1.901 24 residues pruned to eliminate duplicates Z: 17 45.488 2.296 1.108 0.934 1.000 0.875 CA 1.638 17 residues pruned to eliminate duplicates Z: 20 24.268 2.016 0.518 0.642 1.000 0.789 CA 1.594 20 residues pruned to eliminate duplicates Z: 17 37.429 2.304 0.775 0.859 1.000 0.875 CB 1.683 17 residues pruned to eliminate duplicates Z: 6 16.153 2.139 1.118 0.807 1.000 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 71 75.115 2.413 0.862 0.706 0.929 0.729 CB 1.785 71 residues pruned to eliminate duplicates Z: 15 20.909 1.896 0.503 0.874 1.000 0.857 CA 1.428 15 residues pruned to eliminate duplicates Z: 12 37.989 2.296 1.218 0.831 1.000 0.636 CB 1.690 12 residues pruned to eliminate duplicates Z: 17 20.511 1.898 0.644 0.642 1.000 0.750 CA 1.440 17 residues pruned to eliminate duplicates Z: 6 14.425 2.054 0.834 0.826 1.000 0.800 CA 1.291 6 residues pruned to eliminate duplicates Z: 21 47.199 2.317 1.230 0.709 0.950 0.600 C 1.779 21 residues pruned to eliminate duplicates Z: 18 52.577 2.382 1.296 0.869 1.000 0.765 C 1.702 18 residues pruned to eliminate duplicates Z: 12 17.781 2.044 0.464 0.759 0.909 0.818 CB 1.565 12 residues pruned to eliminate duplicates Z: 159 102.635 2.385 0.872 0.577 0.937 0.639 CB 1.812 159 residues pruned to eliminate duplicates Z: 59 76.645 2.432 0.762 0.755 0.966 0.707 CB 1.938 59 residues pruned to eliminate duplicates Z: 9 13.145 2.011 0.217 0.816 1.000 0.625 CA 1.442 9 residues pruned to eliminate duplicates Z: 24 64.192 2.378 1.200 0.922 0.957 0.609 C 1.881 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 48 45.765 2.258 0.672 0.615 0.936 0.638 CB 1.694 48 residues pruned to eliminate duplicates Z: 33 41.499 2.422 0.917 0.571 0.875 0.688 CB 1.685 33 residues pruned to eliminate duplicates Z: 147 104.362 2.432 0.899 0.644 0.925 0.685 CB 1.768 147 residues pruned to eliminate duplicates Z: 24 41.444 2.399 0.789 0.678 0.957 0.739 CB 1.787 24 residues pruned to eliminate duplicates Z: 107 82.468 2.372 0.776 0.652 0.925 0.736 CB 1.786 107 residues pruned to eliminate duplicates Z: 56 43.909 2.269 0.659 0.561 0.927 0.636 CB 1.599 56 residues pruned to eliminate duplicates Z: 25 36.127 2.311 0.724 0.682 0.917 0.875 CB 1.708 25 residues pruned to eliminate duplicates Z: 26 38.653 2.306 0.700 0.653 1.000 0.720 CB 1.712 26 residues pruned to eliminate duplicates Z: 46 42.587 2.275 0.592 0.645 0.933 0.711 CB 1.640 46 residues pruned to eliminate duplicates Z: 56 43.825 2.304 0.610 0.574 0.927 0.691 CB 1.600 56 residues pruned to eliminate duplicates Z: 24 41.394 2.374 0.752 0.715 0.957 0.783 CB 1.785 24 residues pruned to eliminate duplicates Z: 55 39.993 2.276 0.629 0.564 0.889 0.667 CB 1.552 55 residues pruned to eliminate duplicates Z: 79 67.349 2.364 0.692 0.673 0.936 0.731 CB 1.737 79 residues pruned to eliminate duplicates Z: 49 37.581 2.252 0.483 0.616 0.917 0.625 CB 1.589 49 residues pruned to eliminate duplicates Z: 24 39.763 2.339 0.694 0.721 0.957 0.783 CB 1.792 24 residues pruned to eliminate duplicates Z: 51 40.632 2.209 0.610 0.600 0.940 0.680 CB 1.563 51 residues pruned to eliminate duplicates Z: 23 50.206 2.429 0.875 0.736 1.000 0.773 C 1.902 23 residues pruned to eliminate duplicates Z: 34 32.269 2.330 0.628 0.534 0.909 0.606 CB 1.576 34 residues pruned to eliminate duplicates Z: 25 37.107 2.351 0.749 0.632 0.917 0.625 CB 1.776 25 residues pruned to eliminate duplicates Z: 48 42.844 2.243 0.626 0.615 0.957 0.638 CB 1.606 48 residues pruned to eliminate duplicates Z: 10 8.651 2.169 0.927 0.342 0.667 0.333 CB 1.229 Z: 6 4.244 1.598 0.364 0.300 1.000 0.200 N 1.089 6 residues pruned to eliminate duplicates Z: 6 3.418 1.401 1.394 0.256 0.800 0.400 N 0.753 6 residues pruned to eliminate duplicates Z: 80 69.399 2.385 0.679 0.672 0.937 0.785 CB 1.777 80 residues pruned to eliminate duplicates Z: 156 91.085 2.358 0.731 0.584 0.935 0.710 CB 1.768 156 residues pruned to eliminate duplicates Z: 79 72.188 2.376 0.722 0.659 0.962 0.615 CB 1.792 79 residues pruned to eliminate duplicates Z: 155 93.431 2.371 0.831 0.591 0.916 0.669 CB 1.735 155 residues pruned to eliminate duplicates Z: 168 103.546 2.401 0.815 0.592 0.934 0.689 CB 1.802 168 residues pruned to eliminate duplicates Z: 148 103.890 2.409 0.840 0.607 0.959 0.667 CB 1.821 148 residues pruned to eliminate duplicates Z: 150 104.201 2.391 0.901 0.600 0.946 0.678 CB 1.803 150 residues pruned to eliminate duplicates Z: 150 99.583 2.405 0.792 0.597 0.946 0.698 CB 1.824 150 residues pruned to eliminate duplicates Z: 57 44.133 2.254 0.690 0.564 0.911 0.625 CB 1.597 67 residues pruned to eliminate duplicates Z: 151 106.923 2.392 0.900 0.601 0.960 0.680 CB 1.817 151 residues pruned to eliminate duplicates Z: 151 99.946 2.386 0.804 0.606 0.960 0.720 CB 1.786 151 residues pruned to eliminate duplicates Z: 151 103.023 2.389 0.847 0.603 0.960 0.667 CB 1.800 151 residues pruned to eliminate duplicates Z: 79 65.993 2.389 0.631 0.664 0.936 0.705 CB 1.760 79 residues pruned to eliminate duplicates Z: 114 92.947 2.447 0.800 0.671 0.929 0.717 CB 1.825 114 residues pruned to eliminate duplicates Z: 120 93.030 2.424 0.818 0.635 0.941 0.664 CB 1.811 120 residues pruned to eliminate duplicates Z: 85 67.389 2.338 0.706 0.657 0.929 0.679 CB 1.716 85 residues pruned to eliminate duplicates Z: 159 98.480 2.406 0.805 0.584 0.937 0.671 CB 1.776 159 residues pruned to eliminate duplicates Z: 155 93.008 2.387 0.785 0.581 0.916 0.649 CB 1.777 155 residues pruned to eliminate duplicates Z: 149 100.460 2.392 0.801 0.607 0.946 0.703 CB 1.830 149 residues pruned to eliminate duplicates Z: 155 97.883 2.402 0.775 0.601 0.942 0.623 CB 1.785 155 residues pruned to eliminate duplicates Z: 115 94.895 2.435 0.853 0.667 0.939 0.693 CB 1.798 115 residues pruned to eliminate duplicates Z: 151 103.964 2.385 0.882 0.605 0.953 0.693 CB 1.795 151 residues pruned to eliminate duplicates Z: 114 97.137 2.453 0.875 0.658 0.938 0.708 CB 1.829 114 residues pruned to eliminate duplicates Z: 149 100.729 2.404 0.847 0.599 0.946 0.676 CB 1.793 149 residues pruned to eliminate duplicates Z: 148 102.867 2.391 0.856 0.601 0.952 0.667 CB 1.824 148 residues pruned to eliminate duplicates Z: 115 96.333 2.434 0.853 0.665 0.947 0.667 CB 1.812 115 residues pruned to eliminate duplicates Z: 151 103.266 2.387 0.834 0.610 0.960 0.680 CB 1.809 151 residues pruned to eliminate duplicates Z: 150 101.900 2.390 0.877 0.605 0.940 0.664 CB 1.793 150 residues pruned to eliminate duplicates Z: 121 93.721 2.421 0.794 0.646 0.942 0.708 CB 1.825 121 residues pruned to eliminate duplicates Z: 149 109.743 2.412 0.909 0.612 0.966 0.655 CB 1.824 149 residues pruned to eliminate duplicates Z: 150 105.046 2.402 0.885 0.606 0.953 0.705 CB 1.803 150 residues pruned to eliminate duplicates Z: 149 111.118 2.414 0.924 0.615 0.966 0.682 CB 1.827 149 residues pruned to eliminate duplicates Z: 151 104.550 2.379 0.878 0.607 0.967 0.653 CB 1.786 151 residues pruned to eliminate duplicates Z: 72 86.521 2.437 0.883 0.710 0.986 0.746 CB 1.875 72 residues pruned to eliminate duplicates Z: 74 79.856 2.383 0.861 0.693 0.973 0.712 CB 1.815 74 residues pruned to eliminate duplicates Z: 150 108.964 2.396 0.916 0.606 0.966 0.651 CB 1.819 150 residues pruned to eliminate duplicates Z: 114 105.645 2.444 0.959 0.678 0.956 0.655 CB 1.843 114 residues pruned to eliminate duplicates Z: 150 112.321 2.407 0.966 0.601 0.966 0.664 CB 1.827 150 residues pruned to eliminate duplicates Z: 74 84.384 2.388 0.941 0.694 0.986 0.616 CB 1.809 74 residues pruned to eliminate duplicates Z: 73 83.621 2.387 0.917 0.710 0.972 0.667 CB 1.831 73 residues pruned to eliminate duplicates Z: 149 108.498 2.409 0.920 0.602 0.966 0.676 CB 1.811 149 residues pruned to eliminate duplicates Z: 121 99.789 2.430 0.947 0.638 0.933 0.700 CB 1.813 121 residues pruned to eliminate duplicates Z: 61 84.988 2.423 0.895 0.763 1.000 0.683 CB 1.892 61 residues pruned to eliminate duplicates Z: 79 76.268 2.353 0.803 0.667 0.974 0.526 CB 1.791 79 residues pruned to eliminate duplicates Z: 74 82.259 2.394 0.858 0.709 0.973 0.658 CB 1.840 74 residues pruned to eliminate duplicates Z: 114 103.900 2.454 0.971 0.684 0.929 0.699 CB 1.836 114 residues pruned to eliminate duplicates Z: 155 110.396 2.407 0.943 0.607 0.948 0.675 CB 1.813 155 residues pruned to eliminate duplicates Z: 171 117.245 2.409 0.967 0.608 0.941 0.676 CB 1.821 171 residues pruned to eliminate duplicates Z: 173 113.093 2.372 0.923 0.612 0.942 0.674 CB 1.804 173 residues pruned to eliminate duplicates Z: 75 78.447 2.371 0.820 0.686 0.959 0.703 CB 1.856 75 residues pruned to eliminate duplicates Z: 149 112.366 2.421 0.968 0.607 0.953 0.662 CB 1.837 149 residues pruned to eliminate duplicates Z: 120 104.307 2.435 0.959 0.654 0.966 0.664 CB 1.797 120 residues pruned to eliminate duplicates Z: 81 79.420 2.402 0.861 0.677 0.938 0.688 CB 1.800 81 residues pruned to eliminate duplicates Z: 149 110.859 2.422 0.974 0.609 0.932 0.716 CB 1.842 149 residues pruned to eliminate duplicates Z: 28 48.318 2.387 0.870 0.648 0.963 0.741 CA 1.885 28 residues pruned to eliminate duplicates Z: 115 109.942 2.473 1.029 0.671 0.939 0.746 CB 1.867 115 residues pruned to eliminate duplicates Z: 72 84.639 2.422 0.904 0.702 0.972 0.662 CB 1.865 72 residues pruned to eliminate duplicates Z: 149 106.477 2.415 0.917 0.610 0.946 0.689 CB 1.801 149 residues pruned to eliminate duplicates Z: 79 78.271 2.323 0.855 0.664 0.987 0.718 CB 1.790 79 residues pruned to eliminate duplicates Z: 118 98.597 2.453 0.861 0.655 0.949 0.675 CB 1.823 118 residues pruned to eliminate duplicates Z: 150 110.167 2.404 0.955 0.612 0.960 0.685 CB 1.800 150 residues pruned to eliminate duplicates Z: 86 81.103 2.361 0.833 0.688 0.953 0.694 CB 1.795 86 residues pruned to eliminate duplicates Z: 151 105.082 2.393 0.897 0.600 0.947 0.693 CB 1.815 151 residues pruned to eliminate duplicates Z: 93 78.617 2.361 0.857 0.618 0.946 0.685 CB 1.768 93 residues pruned to eliminate duplicates Z: 151 109.063 2.385 0.929 0.606 0.960 0.693 CB 1.823 151 residues pruned to eliminate duplicates Z: 129 104.456 2.451 0.938 0.604 0.938 0.648 CB 1.878 129 residues pruned to eliminate duplicates Z: 72 81.903 2.418 0.834 0.710 0.958 0.718 CB 1.891 72 residues pruned to eliminate duplicates Z: 78 75.675 2.335 0.801 0.691 0.948 0.740 CB 1.816 78 residues pruned to eliminate duplicates Z: 89 70.367 2.386 0.884 0.504 0.943 0.659 CB 1.763 89 residues pruned to eliminate duplicates Z: 151 110.448 2.402 0.948 0.607 0.960 0.693 CB 1.813 151 residues pruned to eliminate duplicates Z: 156 104.809 2.393 0.903 0.599 0.935 0.690 CB 1.799 156 residues pruned to eliminate duplicates Z: 150 102.219 2.386 0.925 0.604 0.919 0.705 CB 1.797 150 residues pruned to eliminate duplicates Z: 149 110.936 2.407 0.927 0.619 0.959 0.703 CB 1.831 149 residues pruned to eliminate duplicates Z: 156 101.224 2.399 0.872 0.591 0.935 0.665 CB 1.773 156 residues pruned to eliminate duplicates Z: 149 109.703 2.411 0.962 0.603 0.953 0.682 CB 1.814 149 residues pruned to eliminate duplicates Z: 114 104.962 2.451 0.945 0.667 0.947 0.699 CB 1.874 114 residues pruned to eliminate duplicates Z: 156 101.628 2.391 0.831 0.600 0.942 0.684 CB 1.800 156 residues pruned to eliminate duplicates Z: 77 68.701 2.374 0.985 0.513 0.947 0.684 CB 1.742 77 residues pruned to eliminate duplicates Z: 157 102.887 2.406 0.906 0.584 0.929 0.609 CB 1.782 157 residues pruned to eliminate duplicates Z: 146 101.634 2.385 0.948 0.579 0.938 0.669 CB 1.795 146 residues pruned to eliminate duplicates Z: 183 112.146 2.373 0.902 0.597 0.951 0.665 CB 1.766 183 residues pruned to eliminate duplicates Z: 149 105.247 2.404 0.909 0.610 0.932 0.676 CB 1.822 149 residues pruned to eliminate duplicates Z: 102 84.468 2.425 0.872 0.540 0.960 0.673 CB 1.854 102 residues pruned to eliminate duplicates Z: 99 96.249 2.445 0.943 0.669 0.949 0.735 CB 1.845 99 residues pruned to eliminate duplicates Z: 107 83.172 2.387 0.920 0.547 0.943 0.679 CB 1.784 107 residues pruned to eliminate duplicates Z: 172 117.994 2.403 0.928 0.609 0.959 0.678 CB 1.831 172 residues pruned to eliminate duplicates Z: 105 106.686 2.444 0.997 0.694 0.962 0.673 CB 1.866 105 residues pruned to eliminate duplicates Z: 124 91.750 2.383 0.949 0.622 0.911 0.626 CB 1.744 124 residues pruned to eliminate duplicates Z: 148 108.029 2.421 0.926 0.600 0.946 0.687 CB 1.837 148 residues pruned to eliminate duplicates Z: 149 109.860 2.396 0.970 0.599 0.966 0.655 CB 1.801 149 residues pruned to eliminate duplicates Z: 149 108.867 2.399 0.940 0.596 0.966 0.682 CB 1.815 149 residues pruned to eliminate duplicates Z: 151 106.105 2.398 0.889 0.600 0.960 0.680 CB 1.811 151 residues pruned to eliminate duplicates Z: 152 105.194 2.388 0.898 0.599 0.947 0.682 CB 1.815 152 residues pruned to eliminate duplicates Z: 150 108.631 2.401 0.933 0.607 0.946 0.691 CB 1.830 150 residues pruned to eliminate duplicates Z: 119 95.777 2.422 0.934 0.648 0.924 0.669 CB 1.776 119 residues pruned to eliminate duplicates Z: 40 77.720 2.554 1.379 0.583 0.949 0.615 CB 1.993 40 residues pruned to eliminate duplicates Z: 115 108.708 2.457 0.985 0.673 0.965 0.711 CB 1.844 115 residues pruned to eliminate duplicates Z: 108 98.062 2.417 0.966 0.680 0.916 0.729 CB 1.847 108 residues pruned to eliminate duplicates Z: 35 63.086 2.537 1.209 0.626 0.912 0.618 CB 1.880 35 residues pruned to eliminate duplicates Z: 107 79.056 2.392 0.856 0.545 0.915 0.679 CB 1.809 107 residues pruned to eliminate duplicates Z: 151 108.110 2.395 1.000 0.595 0.933 0.667 CB 1.803 151 residues pruned to eliminate duplicates Z: 132 108.126 2.425 1.024 0.618 0.939 0.634 CB 1.833 132 residues pruned to eliminate duplicates Z: 156 106.671 2.394 0.992 0.588 0.942 0.619 CB 1.753 156 residues pruned to eliminate duplicates Z: 160 108.791 2.399 1.015 0.585 0.931 0.660 CB 1.767 160 residues pruned to eliminate duplicates Z: 75 74.253 2.402 0.996 0.518 0.973 0.716 CB 1.817 75 residues pruned to eliminate duplicates Z: 114 102.199 2.457 0.956 0.658 0.929 0.752 CB 1.859 114 residues pruned to eliminate duplicates Z: 68 74.470 2.495 1.117 0.479 0.940 0.657 CB 1.871 68 residues pruned to eliminate duplicates Z: 107 88.160 2.366 1.030 0.552 0.953 0.585 CB 1.779 107 residues pruned to eliminate duplicates Z: 120 106.638 2.445 1.015 0.645 0.933 0.622 CB 1.858 120 residues pruned to eliminate duplicates Z: 161 107.179 2.394 0.967 0.581 0.938 0.594 CB 1.775 161 residues pruned to eliminate duplicates Z: 169 110.525 2.392 0.884 0.596 0.952 0.673 CB 1.813 169 residues pruned to eliminate duplicates Z: 157 106.872 2.393 0.926 0.595 0.942 0.667 CB 1.799 157 residues pruned to eliminate duplicates Z: 150 107.378 2.405 0.931 0.605 0.953 0.691 CB 1.799 150 residues pruned to eliminate duplicates Z: 149 112.064 2.406 0.975 0.606 0.946 0.682 CB 1.854 149 residues pruned to eliminate duplicates Z: 7 8.248 1.879 0.350 0.493 1.000 0.500 CA 1.337 7 residues pruned to eliminate duplicates Z: 24 25.563 2.393 0.920 0.234 0.913 0.478 CB 1.732 24 residues pruned to eliminate duplicates Z: 160 110.336 2.394 0.980 0.595 0.937 0.654 CB 1.799 160 residues pruned to eliminate duplicates Z: 6 10.982 2.179 1.271 0.205 1.000 0.600 CA 1.408 6 residues pruned to eliminate duplicates Z: 160 105.701 2.397 0.954 0.582 0.937 0.648 CB 1.764 160 residues pruned to eliminate duplicates Z: 8 10.572 1.861 0.698 0.567 1.000 0.714 CA 1.185 8 residues pruned to eliminate duplicates Z: 139 107.041 2.412 0.987 0.581 0.957 0.652 CB 1.838 139 residues pruned to eliminate duplicates Z: 149 108.280 2.414 0.940 0.602 0.946 0.662 CB 1.824 149 residues pruned to eliminate duplicates Z: 37 34.168 2.236 0.776 0.429 0.944 0.694 CB 1.633 37 residues pruned to eliminate duplicates Z: 7 7.414 1.760 0.689 0.379 1.000 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 160 105.371 2.390 0.932 0.585 0.937 0.660 CB 1.780 160 residues pruned to eliminate duplicates Z: 156 107.943 2.391 0.953 0.599 0.948 0.645 CB 1.781 156 residues pruned to eliminate duplicates Z: 156 108.079 2.388 0.938 0.596 0.955 0.645 CB 1.792 156 residues pruned to eliminate duplicates Z: 149 109.919 2.395 0.991 0.608 0.946 0.696 CB 1.808 149 residues pruned to eliminate duplicates Z: 69 73.000 2.386 1.049 0.530 0.985 0.559 CB 1.784 69 residues pruned to eliminate duplicates Z: 32 28.434 2.164 0.696 0.445 0.968 0.677 CB 1.522 32 residues pruned to eliminate duplicates Z: 19 15.906 2.248 0.776 0.210 0.889 0.556 CB 1.488 19 residues pruned to eliminate duplicates Z: 156 106.061 2.393 0.953 0.592 0.942 0.639 CB 1.772 156 residues pruned to eliminate duplicates Z: 155 112.755 2.406 1.001 0.599 0.948 0.695 CB 1.811 155 residues pruned to eliminate duplicates Z: 34 35.810 2.281 0.739 0.401 1.000 0.667 CB 1.743 34 residues pruned to eliminate duplicates Z: 21 22.404 2.097 0.522 0.511 0.950 0.750 CB 1.634 21 residues pruned to eliminate duplicates Z: 35 29.986 2.156 0.676 0.430 0.971 0.647 CB 1.577 35 residues pruned to eliminate duplicates Z: 37 36.683 2.268 0.806 0.406 0.972 0.667 CB 1.695 37 residues pruned to eliminate duplicates Z: 149 117.969 2.410 1.009 0.616 0.966 0.649 CB 1.856 149 residues pruned to eliminate duplicates Z: 15 25.454 1.883 0.856 0.885 1.000 0.786 CA 1.405 15 residues pruned to eliminate duplicates Z: 14 27.991 2.080 0.758 0.788 1.000 0.462 CB 1.649 14 residues pruned to eliminate duplicates Z: 19 23.249 1.905 0.773 0.622 1.000 0.500 CB 1.446 19 residues pruned to eliminate duplicates Z: 15 29.551 1.919 1.033 0.872 1.000 0.571 CA 1.476 15 residues pruned to eliminate duplicates Z: 32 32.154 2.217 0.877 0.412 0.871 0.484 CA 1.747 32 residues pruned to eliminate duplicates Z: 32 31.554 2.168 0.987 0.461 0.903 0.645 CB 1.516 32 residues pruned to eliminate duplicates Z: 14 30.176 1.916 1.140 0.887 1.000 0.692 CA 1.472 15 residues pruned to eliminate duplicates Z: 15 27.006 1.880 0.948 0.905 1.000 0.714 CA 1.403 15 residues pruned to eliminate duplicates Z: 31 27.924 2.073 0.716 0.456 0.967 0.567 CB 1.549 31 residues pruned to eliminate duplicates Z: 22 28.174 2.045 0.892 0.533 0.952 0.524 CB 1.615 22 residues pruned to eliminate duplicates 174 residues left after pruning, divided into chains as follows: A: 21 B: 124 C: 29 CC for partial structure against native data = 38.38 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.499, Connect. = 0.763 for dens.mod. cycle 1 = 0.301, Contrast = 0.572, Connect. = 0.790 for dens.mod. cycle 2 = 0.301, Contrast = 0.705, Connect. = 0.823 for dens.mod. cycle 3 = 0.301, Contrast = 0.714, Connect. = 0.827 for dens.mod. cycle 4 = 0.301, Contrast = 0.732, Connect. = 0.830 for dens.mod. cycle 5 = 0.301, Contrast = 0.739, Connect. = 0.832 for dens.mod. cycle 6 = 0.301, Contrast = 0.749, Connect. = 0.834 for dens.mod. cycle 7 = 0.301, Contrast = 0.755, Connect. = 0.835 for dens.mod. cycle 8 = 0.301, Contrast = 0.763, Connect. = 0.835 for dens.mod. cycle 9 = 0.301, Contrast = 0.767, Connect. = 0.836 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.14 - 2.49 - 2.18 - 1.98 - 1.84 - 1.73 - 1.64 - 1.57 - 1.51 - 1.46 0.736 0.757 0.789 0.780 0.754 0.747 0.732 0.713 0.700 0.669 0.900 0.887 0.908 0.900 0.876 0.856 0.829 0.801 0.778 0.738 N 3647 3670 3598 3649 3609 3702 3763 3575 3606 3412 Estimated mean FOM = 0.738 Pseudo-free CC = 75.20 % Best trace (cycle 3 with CC 41.18%) was saved as ./2pw4-1.4-parrot-noncs/2pw4-1.4-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.7 - Setup, data input and phasing 4.0 - FFTs and peak-searches 16.7 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1013.1 - Tripeptide search 9030.6 - Chain tracing 0.0 - NCS analysis 9.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:23:21 Total time: 10075.03 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 168.67 Used memory is bytes: 10296888